2025

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Yin, H.; Cheng, Q.; Rosas, R.; Viel, S.; Monnier, V.; Charles, L.; Siri, D.; Gigmes, D.; Yemloul, M.; Wang, R.; Kermagoret, A.; Bardelang, D. Molecular Stiffening by Macrocycle Clustering. Angewandte Chemie International Edition 2025, n/a (n/a), e202420880. https://doi.org/10.1002/anie.202420880.
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Romanov, I.; Boeije, Y.; Toldo, J. M.; Do Casal, M. T.; Barbatti, M.; Buma, W. J. Spectroscopy and Excited-State Dynamics of Methyl Ferulate in Molecular Beams. J. Phys. Chem. A 2025, 129 (1), 36–49. https://doi.org/10.1021/acs.jpca.4c05792.
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Souza Mattos, R.; Mukherjee, S.; Barbatti, M. Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics. J. Chem. Theory Comput. 2025, 21 (5), 2189–2205. https://doi.org/10.1021/acs.jctc.4c01697.
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Woolley, J. M.; Rodrigues, N. D. N.; Toldo, J. M.; Rioux, B.; Groves, C.; Schrama, X.; Alarcan, J.; Abiola, T. T.; Mention, M. M.; Casal, M. T. do; Greenough, S. E.; Borja, M.; Buma, W. J.; Ashfold, M. N. R.; Braeuning, A.; Munnik, T.; Franklin, K. A.; Allais, F.; Barbatti, M.; Stavros, V. G. Molecular Heaters: A Green Route to Boosting Crop Yields? Phys. Chem. Chem. Phys. 2025, 27 (14), 7375–7382. https://doi.org/10.1039/D4CP04803B.
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Fauvel, E.; Moussounda Moussounda Koumba, T.; El Kadiry, F.; Maria, S.; Rollet, M.; Maresca, M.; Siri, D.; Clément, J.-L.; Gigmes, D.; Nechab, M. Through Space π-Electrons Communication in [2,2]-Paracyclophanes: Unprecendented Stabilization of Radicals. Angewandte Chemie International Edition 2025, 64 (12), e202422253. https://doi.org/10.1002/anie.202422253.
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Lin, N.; Tsuji, M.; Bruzzese, I.; Chen, A.; Vrionides, M.; Jian, N.; Kittur, F.; Fay, T. P.; Mani, T. Molecular Engineering of Emissive Molecular Qubits Based on Spin-Correlated Radical Pairs. J. Am. Chem. Soc. 2025. https://doi.org/10.1021/jacs.4c16164.
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Pinheiro, M.; Bispo, M. de O.; Mattos, R. S.; Casal, M. T. do; Garain, B. C.; Toldo, J. M.; Mukherjee, S.; Barbatti, M. ULaMDyn: Enhancing Excited-State Dynamics Analysis through Streamlined Unsupervised Learning. Digital Discovery 2025. https://doi.org/10.1039/D4DD00374H.
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Al-Jaaidi, A.; Toldo, J. M.; Barbatti, M. Ultrafast Dynamics of Diketopyrrolopyrrole Dimers. Journal of Computational Chemistry 2025, 46 (1), e27547. https://doi.org/10.1002/jcc.27547.

2024

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Barreiro-Lage, D.; Ledentu, V.; D’Ascenzi, J.; Huix-Rotllant, M.; Ferré, N. Investigating the Origin of Automatic Rhodopsin Modeling Outliers Using the Microbial Gloeobacter Rhodopsin as Testbed. J. Phys. Chem. B 2024, 128 (50), 12368–12378. https://doi.org/10.1021/acs.jpcb.4c05962.
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Mukherjee, S.; Lassmann, Y.; Mattos, R. S.; Demoulin, B.; Curchod, B. F. E.; Barbatti, M. Assessing Nonadiabatic Dynamics Methods in Long Timescales. J. Chem. Theory Comput. 2024. https://doi.org/10.1021/acs.jctc.4c01349.
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de Oliveira Bispo, M.; Barbatti, M. Accelerating Molecular Dynamics Simulations Using Socket-Based Interprocess Communication. J. Phys. Chem. Lett. 2024, 15 (47), 11891–11895. https://doi.org/10.1021/acs.jpclett.4c02860.
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Parolin, G.; Garain, B. C.; Mukherjee, S.; Granucci, G.; Corni, S.; Barbatti, M. Conformational Dynamics of the Pyrene Excimer. Phys. Chem. Chem. Phys. 2024, 26 (47), 29351–29363. https://doi.org/10.1039/D4CP03947E.
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Martinka, J.; Pederzoli, M.; Barbatti, M.; Dral, P. O.; Pittner, J. A Simple Approach to Rotationally Invariant Machine Learning of a Vector Quantity. The Journal of Chemical Physics 2024, 161 (17), 174104. https://doi.org/10.1063/5.0230176.
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Park, W.; Oh, J.; Kim, J.; Lee, S.; Kim, J. H.; Huix-Rotllant, M.; Kim, D.; Choi, C. H. Temperature Controlled Decay and Pendulum Dynamics of Green Fluorescent Protein (GFP) Chromophore. J. Phys. Chem. Lett. 2024, 11468–11475. https://doi.org/10.1021/acs.jpclett.4c02761.
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Mironov, V.; Komarov, K.; Li, J.; Gerasimov, I.; Nakata, H.; Mazaherifar, M.; Ishimura, K.; Park, W.; Lashkaripour, A.; Oh, M.; Huix-Rotllant, M.; Lee, S.; Choi, C. H. OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem. J. Chem. Theory Comput. 2024. https://doi.org/10.1021/acs.jctc.4c01117.
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Fall, A.; Tintori, G.; Rollet, M.; Zhao, Y.; Avenel, A.; Charles, L.; Bergé-Lefranc, D.; Clément, J. L.; Redon, S.; Gigmes, D.; Huix-Rotllant, M.; Vanelle, P.; Broggi, J. α-Trifluoromethylated Quinolines as Safe and Storable PET-Donor for Radical Polymerizations. Macromolecular Rapid Communications 2024, n/a (n/a), 2400710. https://doi.org/10.1002/marc.202400710.
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Pažėra, G. J.; Fay, T. P.; Solov’yov, I. A.; Hore, P. J.; Gerhards, L. Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin. J. Chem. Theory Comput. 2024, 20 (19), 8412–8421. https://doi.org/10.1021/acs.jctc.4c00361.
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Bossavit, A.; Monnier, V.; Siri, D.; Canard, G.; Gigmes, D.; Bardelang, D.; Kermagoret, A. Controlled Reactivity of Viologens in Alkaline Solutions Via Cucurbit[7]Uril Complexation. European Journal of Organic Chemistry 2024, 27 (31), e202400404. https://doi.org/10.1002/ejoc.202400404.
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Zhang, L.; Pios, S. V.; Martyka, M.; Ge, F.; Hou, Y.-F.; Chen, Y.; Chen, L.; Jankowska, J.; Barbatti, M.; Dral, P. O. MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods. J. Chem. Theory Comput. 2024, 20 (12), 5043–5057. https://doi.org/10.1021/acs.jctc.4c00468.
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Toldo, J. M.; Mattos, R. S.; Pinheiro, M. Jr.; Mukherjee, S.; Barbatti, M. Recommendations for Velocity Adjustment in Surface Hopping. J. Chem. Theory Comput. 2024, 20 (2), 614–624. https://doi.org/10.1021/acs.jctc.3c01159.
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Yoshinaga, M.; Toldo, J. M.; Rocha, W. R.; Barbatti, M. Photoisomerization Pathways of Trans-Resveratrol. Phys. Chem. Chem. Phys. 2024. https://doi.org/10.1039/D4CP02373K.
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Tomaz, A. A.; Mattos, R. S.; Barbatti, M. Gravitationally-Induced Wave Function Collapse Time for Molecules. Phys. Chem. Chem. Phys. 2024, 26 (31), 20785–20798. https://doi.org/10.1039/D4CP02364A.
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S. Mattos, R.; Mukherjee, S.; Barbatti, M. Quantum Dynamics from Classical Trajectories. J. Chem. Theory Comput. 2024. https://doi.org/10.1021/acs.jctc.4c00783.
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Mukherjee, S.; Mattos, R. S.; Toldo, J. M.; Lischka, H.; Barbatti, M. Prediction Challenge: Simulating Rydberg Photoexcited Cyclobutanone with Surface Hopping Dynamics Based on Different Electronic Structure Methods. The Journal of Chemical Physics 2024, 160 (15), 154306. https://doi.org/10.1063/5.0203636.
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Liu, S.; Lee, Y.; Chen, L.; Deng, J.; Ma, T.; Barbatti, M.; Bai, S. Unexpected Longer T1 Lifetime of 6-Sulfur Guanine than 6-Selenium Guanine: The Solvent Effect of Hydrogen Bonds to Brake the Triplet Decay. Phys. Chem. Chem. Phys. 2024, 26 (18), 13965–13972. https://doi.org/10.1039/D4CP00875H.
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Dral, P. O.; Ge, F.; Hou, Y.-F.; Zheng, P.; Chen, Y.; Barbatti, M.; Isayev, O.; Wang, C.; Xue, B.-X.; Pinheiro Jr, M.; Su, Y.; Dai, Y.; Chen, Y.; Zhang, L.; Zhang, S.; Ullah, A.; Zhang, Q.; Ou, Y. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. J. Chem. Theory Comput. 2024, 20 (3), 1193–1213. https://doi.org/10.1021/acs.jctc.3c01203.
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Niccoli, L.; Casano, G.; Menzildjian, G.; Yulikov, M.; Robinson, T.; Akrial, S.-E.; Wang, Z.; Reiter, C.; Purea, A.; Siri, D.; Venkatesh, A.; Emsley, L.; Gajan, D.; Lelli, M.; Ouari, O.; Lesage, A. Efficient DNP at High Fields and Fast MAS with Antenna-Sensitized Dinitroxides. Chem. Sci. 2024. https://doi.org/10.1039/D4SC04473H.
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Fay, T. P. Extending Non-Adiabatic Rate Theory to Strong Electronic Couplings in the Marcus Inverted Regime. The Journal of Chemical Physics 2024, 161 (1), 014101. https://doi.org/10.1063/5.0218653.
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Galibert-Guijarro, A.; Tronc, J.; Mouysset, D.; Siri, D.; Gastaldi, S.; Bertrand, M. P.; Feray, L. Investigation of UV Light-Promoted Synthesis of α-Sulfonyl Amides from N-Sulfonyl Ynamides. J. Org. Chem. 2024. https://doi.org/10.1021/acs.joc.4c01013.
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Park, W.; Lashkaripour, A.; Komarov, K.; Lee, S.; Huix-Rotllant, M.; Choi, C. H. Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT. J. Chem. Theory Comput. 2024. https://doi.org/10.1021/acs.jctc.4c00640.
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Alías-Rodríguez, M.; Huix-Rotllant, M. Control of Iron(II)-Tris(2,2’-Bipyridine) Light-Induced Excited-State Trapping via External Electromagnetic Fields. ChemPhysChem 2024, n/a (n/a), e202400471. https://doi.org/10.1002/cphc.202400471.
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Pieri, E.; Weingart, O.; Huix-Rotllant, M.; Ledentu, V.; Garavelli, M.; Ferré, N. Modeling PH-Dependent Biomolecular Photochemistry. J. Chem. Theory Comput. 2024, 20 (2), 842–855. https://doi.org/10.1021/acs.jctc.3c00980.
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Bonfrate, S.; Ferré, N.; Huix-Rotllant, M. Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators. J. Chem. Theory Comput. 2024. https://doi.org/10.1021/acs.jctc.4c00201.
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Barends, T. R. M.; Gorel, A.; Bhattacharyya, S.; Schirò, G.; Bacellar, C.; Cirelli, C.; Colletier, J.-P.; Foucar, L.; Grünbein, M. L.; Hartmann, E.; Hilpert, M.; Holton, J. M.; Johnson, P. J. M.; Kloos, M.; Knopp, G.; Marekha, B.; Nass, K.; Nass Kovacs, G.; Ozerov, D.; Stricker, M.; Weik, M.; Doak, R. B.; Shoeman, R. L.; Milne, C. J.; Huix-Rotllant, M.; Cammarata, M.; Schlichting, I. Influence of Pump Laser Fluence on Ultrafast Myoglobin Structural Dynamics. Nature 2024, 626 (8000), 905–911. https://doi.org/10.1038/s41586-024-07032-9.
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Cabral Tenorio, B. N.; Pedersen, J.; Barbatti, M.; Decleva, P.; Coriani, S. Auger–Meitner and X-Ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics. J. Phys. Chem. A 2024, 128 (1), 107–117. https://doi.org/10.1021/acs.jpca.3c06386.

2023

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Luzel, B.; Gil, N.; Désirée, P.; Monot, J.; Bourissou, D.; Siri, D.; Gigmes, D.; Martin-Vaca, B.; Lefay, C.; Guillaneuf, Y. Development of an Efficient Thionolactone for Radical Ring-Opening Polymerization by a Combined Theoretical/Experimental Approach. J. Am. Chem. Soc. 2023, 145 (50), 27437–27449. https://doi.org/10.1021/jacs.3c08610.
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Pinheiro Jr, M.; Dral, P. O. Chapter 9 - Kernel Methods. In Quantum Chemistry in the Age of Machine Learning; Dral, P. O., Ed.; Elsevier, 2023; pp 205–232. https://doi.org/10.1016/B978-0-323-90049-2.00009-3.
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Zhang, L.; Ullah, A.; Pinheiro Jr, M.; Dral, P. O.; Barbatti, M. Chapter 15 - Excited-State Dynamics with Machine Learning. In Quantum Chemistry in the Age of Machine Learning; Dral, P. O., Ed.; Elsevier, 2023; pp 329–353. https://doi.org/10.1016/B978-0-323-90049-2.00008-1.
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Pinheiro Jr, M.; Zhang, S.; Dral, P. O.; Barbatti, M. WS22 Database, Wigner Sampling and Geometry Interpolation for Configurationally Diverse Molecular Datasets. Sci Data 2023, 10 (1), 95. https://doi.org/10.1038/s41597-023-01998-3.
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Yin, H.; Rosas, R.; Viel, S.; Giorgi, M.; Monnier, V.; Charles, L.; Siri, D.; Gigmes, D.; Nassar, Y.; Chevallier, F.; Bucher, C.; Wang, R.; Kermagoret, A.; Bardelang, D. Internal Dynamics and Modular Peripheral Binding in Stimuli-Responsive 3 : 2 Host:Guest Complexes. Angewandte Chemie International Edition 2023, n/a (n/a), e202315985. https://doi.org/10.1002/anie.202315985.
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Barneschi, L.; Kaliakin, D.; Huix-Rotllant, M.; Ferré, N.; Filatov(Gulak), M.; Olivucci, M. Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods. J. Chem. Theory Comput. 2023, 19 (22), 8189–8200. https://doi.org/10.1021/acs.jctc.3c00879.
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González-Sánchez, J. M.; Huix-Rotllant, M.; Brun, N.; Morin, J.; Demelas, C.; Durand, A.; Ravier, S.; Clément, J.-L.; Monod, A. Direct Formation of HONO through Aqueous-Phase Photolysis of Organic Nitrates. Atmospheric Chemistry and Physics 2023, 23 (23), 15135–15147. https://doi.org/10.5194/acp-23-15135-2023.
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Komarov, K.; Park, W.; Lee, S.; Huix-Rotllant, M.; Choi, C. H. Doubly Tuned Exchange–Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory. J. Chem. Theory Comput. 2023, 19 (21), 7671–7684. https://doi.org/10.1021/acs.jctc.3c00884.
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Alías-Rodríguez, M.; Bonfrate, S.; Park, W.; Ferré, N.; Choi, C. H.; Huix-Rotllant, M. Solvent Effects and PH Dependence of the X-Ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-Dependent Density-Functional Theory. J. Phys. Chem. A 2023. https://doi.org/10.1021/acs.jpca.3c05070.
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Cárdenas, G.; Ledentu, V.; Huix-Rotllant, M.; Olivucci, M.; Ferré, N. Automatic Rhodopsin Modeling with Multiple Protonation Microstates. J. Phys. Chem. A 2023, 127 (44), 9365–9380. https://doi.org/10.1021/acs.jpca.3c05413.
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Mansour, R.; Toldo, J. M.; Mukherjee, S.; Pinheiro, M.; Barbatti, M. Temperature Effects on the Internal Conversion of Excited Adenine and Adenosine. Phys. Chem. Chem. Phys. 2023. https://doi.org/10.1039/D3CP03234E.
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Dalton, J.; Toldo, J. M.; Allais, F.; Barbatti, M.; Stavros, V. G. Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy. J. Phys. Chem. Lett. 2023, 14 (39), 8771–8779. https://doi.org/10.1021/acs.jpclett.3c02134.
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Venkatesh, A.; Casano, G.; Rao, Y.; De Biasi, F.; Perras, F. A.; Kubicki, D. J.; Siri, D.; Abel, S.; Karoui, H.; Yulikov, M.; Ouari, O.; Emsley, L. Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP. Angewandte Chemie International Edition 2023, 62 (31), e202304844. https://doi.org/10.1002/anie.202304844.
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Li Manni, G.; Fdez. Galván, I.; Alavi, A.; Aleotti, F.; Aquilante, F.; Autschbach, J.; Avagliano, D.; Baiardi, A.; Bao, J. J.; Battaglia, S.; Birnoschi, L.; Blanco-González, A.; Bokarev, S. I.; Broer, R.; Cacciari, R.; Calio, P. B.; Carlson, R. K.; Carvalho Couto, R.; Cerdán, L.; Chibotaru, L. F.; Chilton, N. F.; Church, J. R.; Conti, I.; Coriani, S.; Cuéllar-Zuquin, J.; Daoud, R. E.; Dattani, N.; Decleva, P.; de Graaf, C.; Delcey, M. G.; De Vico, L.; Dobrautz, W.; Dong, S. S.; Feng, R.; Ferré, N.; Filatov(Gulak), M.; Gagliardi, L.; Garavelli, M.; González, L.; Guan, Y.; Guo, M.; Hennefarth, M. R.; Hermes, M. R.; Hoyer, C. E.; Huix-Rotllant, M.; Jaiswal, V. K.; Kaiser, A.; Kaliakin, D. S.; Khamesian, M.; King, D. S.; Kochetov, V.; Krośnicki, M.; Kumaar, A. A.; Larsson, E. D.; Lehtola, S.; Lepetit, M.-B.; Lischka, H.; López Ríos, P.; Lundberg, M.; Ma, D.; Mai, S.; Marquetand, P.; Merritt, I. C. D.; Montorsi, F.; Mörchen, M.; Nenov, A.; Nguyen, V. H. A.; Nishimoto, Y.; Oakley, M. S.; Olivucci, M.; Oppel, M.; Padula, D.; Pandharkar, R.; Phung, Q. M.; Plasser, F.; Raggi, G.; Rebolini, E.; Reiher, M.; Rivalta, I.; Roca-Sanjuán, D.; Romig, T.; Safari, A. A.; Sánchez-Mansilla, A.; Sand, A. M.; Schapiro, I.; Scott, T. R.; Segarra-Martí, J.; Segatta, F.; Sergentu, D.-C.; Sharma, P.; Shepard, R.; Shu, Y.; Staab, J. K.; Straatsma, T. P.; Sørensen, L. K.; Tenorio, B. N. C.; Truhlar, D. G.; Ungur, L.; Vacher, M.; Veryazov, V.; Voß, T. A.; Weser, O.; Wu, D.; Yang, X.; Yarkony, D.; Zhou, C.; Zobel, J. P.; Lindh, R. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. J. Chem. Theory Comput. 2023. https://doi.org/10.1021/acs.jctc.3c00182.
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Alías-Rodríguez, M.; Bhattacharyya, S.; Huix-Rotllant, M. Ultrafast Spin Crossover Photochemical Mechanism in [FeII(2,2′-Bipyridine)3]2+] Revealed by Quantum Dynamics. J. Phys. Chem. Lett. 2023, 8571–8576. https://doi.org/10.1021/acs.jpclett.3c02201.
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Sergent, I.; Adjieufack, A. I.; Gaudel-Siri, A.; Siri, D.; Charles, L. The IMSCal Approach to Determine Collision Cross Section of Multiply Charged Anions in Traveling Wave Ion Mobility Spectrometry. International Journal of Mass Spectrometry 2023, 492, 117112. https://doi.org/10.1016/j.ijms.2023.117112.
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Audran, G.; Joly, J.-P.; Marque, S. R. A.; Siri, D.; Santelli, M. Oligomers. Relations between Their Computed Free Energies. Applied Research 2023, e202300031. https://doi.org/10.1002/appl.202300031.
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Adjieufack, A. I.; Gaudel-Siri, A.; Gingras, M.; Siri, D. Unraveling the Reaction Mechanism of AlCl3 Lewis Acid Catalyzed Acylation Reaction of Pyrene from the Perspective of the Molecular Electron Density Theory. New J. Chem. 2023, 47 (4), 1925–1934. https://doi.org/10.1039/D2NJ05088A.
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Mukherjee, S.; Kar, M.; Bhati, M.; Gao, X.; Barbatti, M. On the Short and Long Phosphorescence Lifetimes of Aromatic Carbonyls. ChemRxiv March 20, 2023. https://doi.org/10.26434/chemrxiv-2023-5btjr.
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Casal, M. T. do; Toldo, J. M.; Barbatti, M.; Plasser, F. Classification of Doubly Excited Molecular Electronic States. Chem. Sci. 2023. https://doi.org/10.1039/D2SC06990C.
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Toldo, J. M.; Casal, M. T. do; Ventura, E.; Monte, S. A. do; Barbatti, M. Surface Hopping Modeling of Charge and Energy Transfer in Active Environments. Phys. Chem. Chem. Phys. 2023. https://doi.org/10.1039/D3CP00247K.
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David, G.; Ferré, N.; Le Guennic, B. Consistent Evaluation of Magnetic Exchange Couplings in Multicenter Compounds in KS-DFT: The Recomposition Method. J. Chem. Theory Comput. 2023, 19 (1), 157–173. https://doi.org/10.1021/acs.jctc.2c01022.
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Huix-Rotllant, M.; Schwinn, K.; Pomogaev, V.; Farmani, M.; Ferré, N.; Lee, S.; Choi, C. H. Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT. J. Chem. Theory Comput. 2023, 19 (1), 147–156. https://doi.org/10.1021/acs.jctc.2c01010.
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Bonfrate, S.; Ferré, N.; Huix-Rotllant, M. An Efficient Electrostatic Embedding QM/MM Method Using Periodic Boundary Conditions Based on Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators. J. Chem. Phys. 2023, 158 (2), 021101. https://doi.org/10.1063/5.0133646.

2022

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Yang, X.; Li, C.; Giorgi, M.; Siri, D.; Bugaut, X.; Chatelet, B.; Gigmes, D.; Yemloul, M.; Hornebecq, V.; Kermagoret, A.; Brasselet, S.; Martinez, A.; Bardelang, D. Energy-Efficient Iodine Uptake by a Molecular Host⋅Guest Crystal. Angewandte Chemie International Edition 2022, 61 (49), e202214039. https://doi.org/10.1002/anie.202214039.
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Mukherjee, S.; Barbatti, M. A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories. J. Chem. Theory Comput. 2022, 18 (7), 4109–4116. https://doi.org/10.1021/acs.jctc.2c00216.
(1)
Mansour, R.; Toldo, J. M.; Barbatti, M. Role of the Hydrogen Bond on the Internal Conversion of Photoexcited Adenosine. J. Phys. Chem. Lett. 2022, 13 (26), 6194–6199. https://doi.org/10.1021/acs.jpclett.2c01554.
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W. Polak, D.; Casal, M. T. do; M. Toldo, J.; Hu, X.; Amoruso, G.; Pomeranc, O.; Heeney, M.; Barbatti, M.; R. Ashfold, M. N.; A. Oliver, T. A. Probing the Electronic Structure and Photophysics of Thiophene–Diketopyrrolopyrrole Derivatives in Solution. Physical Chemistry Chemical Physics 2022, 24 (34), 20138–20151. https://doi.org/10.1039/D2CP03238D.
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Bondanza, M.; Demoulin, B.; Lipparini, F.; Barbatti, M.; Mennucci, B. Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation. J. Phys. Chem. A 2022, 126 (38), 6780–6789. https://doi.org/10.1021/acs.jpca.2c04756.
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Mukherjee, S.; Barbatti, M. Ultrafast Internal Conversion without Energy Crossing. Results in Chemistry 2022, 4, 100521. https://doi.org/10.1016/j.rechem.2022.100521.
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Braun, G.; Borges, I.; Aquino, A. J. A.; Lischka, H.; Plasser, F.; do Monte, S. A.; Ventura, E.; Mukherjee, S.; Barbatti, M. Non-Kasha Fluorescence of Pyrene Emerges from a Dynamic Equilibrium between Excited States. J. Chem. Phys. 2022, 157 (15), 154305. https://doi.org/10.1063/5.0113908.
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Casal, M. T. do; Toldo, J. M.; Plasser, F.; Barbatti, M. Using Diketopyrrolopyrroles to Stabilize Double Excitation and Control Internal Conversion. Phys. Chem. Chem. Phys. 2022, 24 (38), 23279–23288. https://doi.org/10.1039/D2CP03533B.
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Barbatti, M.; Bondanza, M.; Crespo-Otero, R.; Demoulin, B.; Dral, P. O.; Granucci, G.; Kossoski, F.; Lischka, H.; Mennucci, B.; Mukherjee, S.; Pederzoli, M.; Persico, M.; Pinheiro Jr, M.; Pittner, J.; Plasser, F.; Sangiogo Gil, E.; Stojanovic, L. Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles. J. Chem. Theory Comput. 2022, 18 (11), 6851–6865. https://doi.org/10.1021/acs.jctc.2c00804.
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Abiola, T. T.; Toldo, J. M.; do Casal, M. T.; Flourat, A. L.; Rioux, B.; Woolley, J. M.; Murdock, D.; Allais, F.; Barbatti, M.; Stavros, V. G. Direct Structural Observation of Ultrafast Photoisomerization Dynamics in Sinapate Esters. Commun Chem 2022, 5 (1), 1–9. https://doi.org/10.1038/s42004-022-00757-6.
(1)
Barneschi, L.; Marsili, E.; Pedraza-González, L.; Padula, D.; De Vico, L.; Kaliakin, D.; Blanco-González, A.; Ferré, N.; Huix-Rotllant, M.; Filatov, M.; Olivucci, M. On the Fluorescence Enhancement of Arch Neuronal Optogenetic Reporters. Nat Commun 2022, 13 (1), 6432. https://doi.org/10.1038/s41467-022-33993-4.
(1)
Filatov(Gulak), M.; Paolino, M.; Pierron, R.; Cappelli, A.; Giorgi, G.; Léonard, J.; Huix-Rotllant, M.; Ferré, N.; Yang, X.; Kaliakin, D.; Blanco-González, A.; Olivucci, M. Towards the Engineering of a Photon-Only Two-Stroke Rotary Molecular Motor. Nat Commun 2022, 13 (1), 6433. https://doi.org/10.1038/s41467-022-33695-x.
(1)
Alías-Rodríguez, M.; Huix-Rotllant, M.; Graaf, C. de. Quantum Dynamics Simulations of the Thermal and Light-Induced High-Spin to Low-Spin Relaxation in Fe(Bpy)3 and Fe(Mtz)6. Faraday Discuss. 2022, 237 (0), 93–107. https://doi.org/10.1039/D2FD00027J.
(1)
Park, W.; Alías-Rodríguez, M.; Cho, D.; Lee, S.; Huix-Rotllant, M.; Choi, C. H. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-Ray Absorption Spectroscopy. J. Chem. Theory Comput. 2022, 18 (10), 6240–6250. https://doi.org/10.1021/acs.jctc.2c00746.
(1)
Li, C.; Manick, A.-D.; Zhao, Y.; Liu, F.; Chatelet, B.; Rosas, R.; Siri, D.; Gigmes, D.; Monnier, V.; Charles, L.; Broggi, J.; Liu, S.; Martinez, A.; Kermagoret, A.; Bardelang, D. Sequential Formation of Heteroternary Cucurbit[10]Uril (CB[10]) Complexes. Chemistry – A European Journal 2022, n/a (n/a), e202201656. https://doi.org/10.1002/chem.202201656.
(1)
Tissier, R.-C.; Rigaud, B.; Thureau, P.; Huix-Rotllant, M.; Jaber, M.; Ferré, N. Stressing the Differences in Alizarin and Purpurin Dyes through UV-Visible Light Absorption and 1 H-NMR Spectroscopies. Physical Chemistry Chemical Physics 2022, 24 (32), 19452–19462. https://doi.org/10.1039/D2CP00520D.
(1)
Chatterjee, G.; Jha, A.; Blanco-Gonzalez, A.; Tiwari, V.; Manathunga, M.; Duan, H.-G.; Tellkamp, F.; I. Prokhorenko, V.; Ferré, N.; Dasgupta, J.; Olivucci, M.; Dwayne Miller, R. J. Torsionally Broken Symmetry Assists Infrared Excitation of Biomimetic Charge-Coupled Nuclear Motions in the Electronic Ground State. Chemical Science 2022, 13 (32), 9392–9400. https://doi.org/10.1039/D2SC02133A.
(1)
Audran, G.; Joly, J.-P.; Marque, S. R. A.; Siri, D.; Santelli, M. The Chemical Thermodynamics and Diamagnetism of N-Alkanes. Calculations up to n-C110H222 from Quantum Chemical Computations and Experimental Values. Computational and Theoretical Chemistry 2022, 1215, 113770. https://doi.org/10.1016/j.comptc.2022.113770.
(1)
Gil, N.; Caron, B.; Siri, D.; Roche, J.; Hadiouch, S.; Khedaioui, D.; Ranque, S.; Cassagne, C.; Montarnal, D.; Gigmes, D.; Lefay, C.; Guillaneuf, Y. Degradable Polystyrene via the Cleavable Comonomer Approach. Macromolecules 2022, 55 (15), 6680–6694. https://doi.org/10.1021/acs.macromol.2c00651.
(1)
Delehedde, C.; Culcasi, M.; Ricquebourg, E.; Cassien, M.; Siri, D.; Blaive, B.; Pietri, S.; Thétiot-Laurent, S. Novel Sterically Crowded and Conformationally Constrained α-Aminophosphonates with a Near-Neutral PKa as Highly Accurate 31P NMR PH Probes. Application to Subtle PH Gradients Determination in Dictyostelium Discoideum Cells. Molecules 2022, 27 (14), 4506. https://doi.org/10.3390/molecules27144506.
(1)
Mukherjee, S.; Pinheiro, M.; Demoulin, B.; Barbatti, M. Simulations of Molecular Photodynamics in Long Timescales. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2022, 380 (2223), 20200382. https://doi.org/10.1098/rsta.2020.0382.
(1)
Martins, J. B.; Moura, C. E. V. de; Goldsztejn, G.; Travnikova, O.; Guillemin, R.; Ismail, I.; Journel, L.; Koulentianos, D.; Barbatti, M.; Lago, A. F.; Céolin, D.; Rocco, M. L. M.; Püttner, R.; Piancastelli, M. N.; Simon, M.; Marchenko, T. Electron Delocalisation in Conjugated Sulfur Heterocycles Probed by Resonant Auger Spectroscopy. Phys. Chem. Chem. Phys. 2022, 24 (14), 8477–8487. https://doi.org/10.1039/D1CP05910F.
(1)
Ventura, E.; Monte, S. A. do; Casal, M. T. do; Pinheiro, M.; Toldo, J. M.; Barbatti, M. Modeling the Heating and Cooling of a Chromophore after Photoexcitation. Phys. Chem. Chem. Phys. 2022, 24 (16), 9403–9410. https://doi.org/10.1039/D2CP00686C.
(1)
Barbatti, M. Defining the Temperature of an Isolated Molecule. J. Chem. Phys. 2022. https://doi.org/10.1063/5.0090205.
(1)
Mansour, R.; Mukherjee, S.; Jr, M. P.; Noble, J. A.; Jouvet, C.; Barbatti, M. Pre-Dewar Structure Modulates Protonated Azaindole Photodynamics. Phys. Chem. Chem. Phys. 2022. https://doi.org/10.1039/D2CP01056A.
(1)
Martin, A.; Cheshmedzhieva, D.; Palermo, V.; Liéby-Muller, F.; Romanelli, G. P.; Gaudel-Siri, A.; Coquerel, Y.; Constantieux, T.; Rodriguez, J. On the Regioselective Molecular Sieves-Promoted Oxidative Three-Component Synthesis of Fused-Benzimidazoles from $\beta $-Ketoesters. Comptes Rendus. Chimie 2022, 25 (G1), 19–29. https://doi.org/10.5802/crchim.137.

2021

(1)
Fewest switches surface hopping with Baeck-An couplings. Open Research Europe | Open Access Publishing Platform. https://doi.org/10.12688/openreseurope.13624.2.
(1)
Alías-Rodríguez, M.; de Graaf, C.; Huix-Rotllant, M. Ultrafast Intersystem Crossing in Xanthone from Wavepacket Dynamics. J. Am. Chem. Soc. 2021. https://doi.org/10.1021/jacs.1c07039.
(1)
Pinheiro, M.; Ge, F.; Ferré, N.; Dral, P. O.; Barbatti, M. Choosing the Right Molecular Machine Learning Potential. Chem. Sci. 2021, 12 (43), 14396–14413. https://doi.org/10.1039/D1SC03564A.
(1)
Toldo, J. M.; do Casal, M. T.; Barbatti, M. Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives. J. Phys. Chem. A 2021, 125 (25), 5499–5508. https://doi.org/10.1021/acs.jpca.1c03315.
(1)
Dral, P. O.; Ge, F.; Xue, B.-X.; Hou, Y.-F.; Pinheiro, M.; Huang, J.; Barbatti, M. MLatom 2: An Integrative Platform for Atomistic Machine Learning. Top Curr Chem (Z) 2021, 379 (4), 27. https://doi.org/10.1007/s41061-021-00339-5.
(1)
Barbatti, M. Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice. J. Chem. Theory Comput. 2021, 17 (5), 3010–3018. https://doi.org/10.1021/acs.jctc.1c00012.
(1)
Dral, P. O.; Barbatti, M. Molecular Excited States through a Machine Learning Lens. Nat Rev Chem 2021, 5 (6), 388–405. https://doi.org/10.1038/s41570-021-00278-1.
(1)
Varella, M. T. do N.; Stojanović, L.; Vuong, V. Q.; Irle, S.; Niehaus, T. A.; Barbatti, M. How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture. J. Phys. Chem. C 2021, 125 (10), 5458–5474. https://doi.org/10.1021/acs.jpcc.0c10762.
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Abiola, T. T.; Rioux, B.; Toldo, J. M.; Alarcan, J.; Woolley, J. M.; Turner, M. A. P.; Coxon, D. J. L.; Casal, M. T. do; Peyrot, C.; Mention, M. M.; Buma, W. J.; Ashfold, M. N. R.; Braeuning, A.; Barbatti, M.; Stavros, V. G.; Allais, F. Towards Developing Novel and Sustainable Molecular Light-to-Heat Converters. Chem. Sci. 2021, 12 (46), 15239–15252. https://doi.org/10.1039/D1SC05077J.
(1)
Mukherjee, S.; Varganov, S. A. Intersystem Crossing and Internal Conversion Dynamics with GAIMS-TeraChem: Excited State Relaxation in 2-Cyclopentenone. J. Chem. Phys. 2021, 155 (17), 174107. https://doi.org/10.1063/5.0068040.
(1)
Huix-Rotllant, M. Photochemistry of Thymine in Protic Polar Nanomeric Droplets Using Electrostatic Embeding TD-DFT/MM. Molecules 2021, 26 (19), 6021. https://doi.org/10.3390/molecules26196021.
(1)
Park, W.; Lee, S.; Huix-Rotllant, M.; Filatov, M.; Choi, C. H. Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine. J. Phys. Chem. Lett. 2021, 12 (18), 4339–4346. https://doi.org/10.1021/acs.jpclett.1c00712.
(1)
Mukherjee, S.; Fedorov, D. A.; Varganov, S. A. Modeling Spin-Crossover Dynamics. Annu. Rev. Phys. Chem. 2021, 72 (1), 515–540. https://doi.org/10.1146/annurev-physchem-101419-012625.
(1)
Agathangelou, D.; Roy, P. P.; Marín, M. del C.; Ferré, N.; Olivucci, M.; Buckup, T.; Léonard, J.; Haacke, S. Sub-Picosecond C<span Class="mathjax-Formula">$=$</span>C Bond Photo-Isomerization: Evidence for the Role of Excited State Mixing. Comptes Rendus. Physique 2021, 22 (S2), 1–28. https://doi.org/10.5802/crphys.41.
(1)
Mroginski, M.-A.; Adam, S.; Amoyal, G. S.; Barnoy, A.; Bondar, A.-N.; Borin, V. A.; Church, J. R.; Domratcheva, T.; Ensing, B.; Fanelli, F.; Ferré, N.; Filiba, O.; Pedraza‐González, L.; González, R.; González‐Espinoza, C. E.; Kar, R. K.; Kemmler, L.; Kim, S. S.; Kongsted, J.; Krylov, A. I.; Lahav, Y.; Lazaratos, M.; NasserEddin, Q.; Navizet, I.; Nemukhin, A.; Olivucci, M.; Olsen, J. M. H.; Ortíz, A. P. de A.; Pieri, E.; Rao, A. G.; Rhee, Y. M.; Ricardi, N.; Sen, S.; Solov’yov, I. A.; Vico, L. D.; Wesolowski, T. A.; Wiebeler, C.; Yang, X.; Schapiro, I. Frontiers in Multiscale Modeling of Photoreceptor Proteins. Photochemistry and Photobiology 2021, 97 (2), 243–269. https://doi.org/https://doi.org/10.1111/php.13372.
(1)
C. A. Valente, D.; do Casal, M. T.; Barbatti, M.; Niehaus, T. A.; Aquino, A. J. A.; Lischka, H.; Cardozo, T. M. Excitonic and Charge Transfer Interactions in Tetracene Stacked and T-Shaped Dimers. J. Chem. Phys. 2021, 154 (4), 044306. https://doi.org/10.1063/5.0033272.

2020

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Abiola, T. T.; Rodrigues, N. d. N.; Ho, C.; Coxon, D. J. L.; Horbury, M. D.; Toldo, J. M.; do Casal, M. T.; Rioux, B.; Peyrot, C.; Mention, M. M.; Balaguer, P.; Barbatti, M.; Allais, F.; Stavros, V. G. New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic. J. Phys. Chem. Lett. 2020, 337–344. https://doi.org/10.1021/acs.jpclett.0c03004.
(1)
Kossoski, F.; Barbatti, M. Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces. Chem. Sci. 2020, 11 (36), 9827–9835. https://doi.org/10.1039/D0SC04197A.
(1)
Xue, B.-X.; Barbatti, M.; Dral, P. O. Machine Learning for Absorption Cross Sections. J. Phys. Chem. A 2020, 124 (35), 7199–7210. https://doi.org/10.1021/acs.jpca.0c05310.
(1)
Barbatti, M. Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics. J. Chem. Theory Comput. 2020, 16 (8), 4849–4856. https://doi.org/10.1021/acs.jctc.0c00501.
(1)
Bai, S.; Mansour, R.; Stojanović, L.; Toldo, J. M.; Barbatti, M. On the Origin of the Shift between Vertical Excitation and Band Maximum in Molecular Photoabsorption. J Mol Model 2020, 26 (5), 107. https://doi.org/10.1007/s00894-020-04355-y.
(1)
Krug, M.; Wagner, M.; Schaub, T. A.; Zhang, W.-S.; Schüßlbauer, C. M.; Ascherl, J. D. R.; Münich, P. W.; Schröder, R. R.; Gröhn, F.; Dral, P. O.; Barbatti, M.; Guldi, D. M.; Kivala, M. The Impact of Aggregation on the Photophysics of Spiro-Bridged Heterotriangulenes. Angewandte Chemie International Edition 2020, 59 (37), 16233–16240. https://doi.org/https://doi.org/10.1002/anie.202003504.
(1)
Rousselot-Pailley, P.; Sobanska, S.; Ferré, N.; Coussan, S. UV Photochemistry of Acetylacetaldehyde Trapped in Cryogenic Matrices. J. Phys. Chem. A 2020, 124 (24), 4916–4928. https://doi.org/10.1021/acs.jpca.0c02512.
(1)
David, G.; Ferré, N.; Trinquier, G.; Malrieu, J.-P. Improved Evaluation of Spin-Polarization Energy Contributions Using Broken-Symmetry Calculations. J. Chem. Phys. 2020, 153 (5), 054120. https://doi.org/10.1063/5.0011734.
(1)
Barbosa, N. M. de A.; Gosset, P.; Réal, E.; Ledentu, V.; Didier, P.; Ferré, N. PH-Dependent Absorption Spectrum of Oxyluciferin Analogues in the Active Site of Firefly Luciferase. Phys. Chem. Chem. Phys. 2020, 22 (38), 21731–21740. https://doi.org/10.1039/D0CP02514C.
(1)
Huix-Rotllant, M.; Schwinn, K.; Ferré, N. Infrared Spectroscopy from Electrostatic Embedding QM/MM: Local Normal Mode Analysis of Blue-Light-Induced Infrared Spectra of Arabidopsis Thaliana Plant Cryptochrome. Phys. Chem. Chem. Phys. 2020. https://doi.org/10.1039/D0CP06070D.
(1)
Huix-Rotllant, M.; Ferré, N. Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem Size. J. Chem. Theory Comput. 2020. https://doi.org/10.1021/acs.jctc.0c01075.
(1)
Dwadnia, N.; Lingua, H.; Mouysset, D.; Mimoun, L.; Siri, D.; Bertrand, M. P.; Feray, L. Intermolecular Addition of Carbon-Centered Radicals to Ynamides. A Regio- and Stereoselective Route to Persubstituted α-Iodo-Enamides. J. Org. Chem. 2020, 85 (6), 4114–4121. https://doi.org/10.1021/acs.joc.9b03255.
(1)
Stevanato, G.; Casano, G.; Kubicki, D. J.; Rao, Y.; Esteban Hofer, L.; Menzildjian, G.; Karoui, H.; Siri, D.; Cordova, M.; Yulikov, M.; Jeschke, G.; Lelli, M.; Lesage, A.; Ouari, O.; Emsley, L. Open and Closed Radicals: Local Geometry around Unpaired Electrons Governs Magic-Angle Spinning Dynamic Nuclear Polarization Performance. J. Am. Chem. Soc. 2020, 142 (39), 16587–16599. https://doi.org/10.1021/jacs.0c04911.
(1)
Tardy, A.; Gil, N.; Plummer, C. M.; Siri, D.; Gigmes, D.; Lefay, C.; Guillaneuf, Y. Polyesters by a Radical Pathway: Rationalization of the Cyclic Ketene Acetal Efficiency. Angewandte Chemie International Edition 2020, 59 (34), 14517–14526. https://doi.org/https://doi.org/10.1002/anie.202005114.
(1)
Tardy, A.; Gil, N.; Plummer, C. M.; Zhu, C.; Harrisson, S.; Siri, D.; Nicolas, J.; Gigmes, D.; Guillaneuf, Y.; Lefay, C. DFT-Calculation-Assisted Prediction of the Copolymerization between Cyclic Ketene Acetals and Traditional Vinyl Monomers. Polym. Chem. 2020. https://doi.org/10.1039/D0PY01179G.
(1)
Aquilante, F.; Autschbach, J.; Baiardi, A.; Battaglia, S.; Borin, V. A.; Chibotaru, L. F.; Conti, I.; De Vico, L.; Delcey, M.; Fdez. Galván, I.; Ferré, N.; Freitag, L.; Garavelli, M.; Gong, X.; Knecht, S.; Larsson, E. D.; Lindh, R.; Lundberg, M.; Malmqvist, P. Å.; Nenov, A.; Norell, J.; Odelius, M.; Olivucci, M.; Pedersen, T. B.; Pedraza-González, L.; Phung, Q. M.; Pierloot, K.; Reiher, M.; Schapiro, I.; Segarra-Martí, J.; Segatta, F.; Seijo, L.; Sen, S.; Sergentu, D.-C.; Stein, C. J.; Ungur, L.; Vacher, M.; Valentini, A.; Veryazov, V. Modern Quantum Chemistry with [Open]Molcas. J. Chem. Phys. 2020, 152 (21), 214117. https://doi.org/10.1063/5.0004835.
(1)
Fukuda, I.; Queyroy, S.; Nakamura, H. A Robust, Symmetric Operator-Composition Integrator for the Berendsen Temperature-Control Molecular Dynamics Equation. J. Phys. Soc. Jpn. 2020, 89 (6), 064004. https://doi.org/10.7566/JPSJ.89.064004.
(1)
Schwinn, K.; Ferré, N.; Huix-Rotllant, M. UV-Visible Absorption Spectrum of FAD and Its Reduced Forms Embedded in Cryptochrome Protein. Phys. Chem. Chem. Phys. 2020. https://doi.org/10.1039/D0CP01714K.
(1)
Schwinn, K.; Ferré, N.; Huix-Rotllant, M. Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome. J. Chem. Theory Comput. 2020. https://doi.org/10.1021/acs.jctc.9b01145.
(1)
Mondal, P.; Schwinn, K.; Huix-Rotllant, M. Impact of the Redox State of Flavin Chromophores on the UV–Vis Spectra, Redox and Acidity Constants and Electron Affinities. Journal of Photochemistry and Photobiology A: Chemistry 2020, 387, 112164. https://doi.org/10.1016/j.jphotochem.2019.112164.
(1)
Lischka, H.; Shepard, R.; Müller, T.; Szalay, P. G.; Pitzer, R. M.; Aquino, A. J. A.; Araújo do Nascimento, M. M.; Barbatti, M.; Belcher, L. T.; Blaudeau, J.-P.; Borges, I.; Brozell, S. R.; Carter, E. A.; Das, A.; Gidofalvi, G.; González, L.; Hase, W. L.; Kedziora, G.; Kertesz, M.; Kossoski, F.; Machado, F. B. C.; Matsika, S.; do Monte, S. A.; Nachtigallová, D.; Nieman, R.; Oppel, M.; Parish, C. A.; Plasser, F.; Spada, R. F. K.; Stahlberg, E. A.; Ventura, E.; Yarkony, D. R.; Zhang, Z. The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry. J. Chem. Phys. 2020, 152 (13), 134110. https://doi.org/10.1063/1.5144267.
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Moreira, G. M.; Kossoski, F.; Bettega, M. H. F.; Costa, R. F. da. Electronic Excitation of the 3 B 2 State of Thiophene Molecule by Low-Energy Electron Collisions. J. Phys. B: At. Mol. Opt. Phys. 2020, 53 (8), 085002. https://doi.org/10.1088/1361-6455/ab6df7.
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Maioli, L. S.; Kossoski, F.; Bettega, M. H. F. Low-Energy Electron Scattering by Cyanamide: Anion Spectra and Dissociation Pathways. Phys. Chem. Chem. Phys. 2020. https://doi.org/10.1039/D0CP00806K.
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Siddique, F.; Barbatti, M.; Cui, Z.-H.; Lischka, H.; Aquino, A. J. A. Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as Prototype. J. Phys. Chem. A 2020. https://doi.org/10.1021/acs.jpca.0c01900.
(1)
Kenny, E. P.; David, G.; Ferré, N.; Jacko, A. C.; Powell, B. J. Frustration, Ring Exchange, and the Absence of Long-Range Order in ${\mathrm{EtMe}}_{3}\mathrm{Sb}{[\mathrm{Pd}{(\mathrm{dmit})}_{2}]}_{2}$: From First Principles to Many-Body Theory. Phys. Rev. Materials 2020, 4 (4), 044403. https://doi.org/10.1103/PhysRevMaterials.4.044403.
(1)
Lund, A.; Casano, G.; Menzildjian, G.; Kaushik, M.; Stevanato, G.; Yulikov, M.; Jabbour, R.; Wisser, D.; Renom-Carrasco, M.; Thieuleux, C.; Bernada, F.; Karoui, H.; Siri, D.; Rosay, M.; Sergeyev, I. V.; Gajan, D.; Lelli, M.; Emsley, L.; Ouari, O.; Lesage, A. TinyPols: A Family of Water-Soluble Binitroxides Tailored for Dynamic Nuclear Polarization Enhanced NMR Spectroscopy at 18.8 and 21.1 T. Chem. Sci. 2020, 11 (10), 2810–2818. https://doi.org/10.1039/C9SC05384K.

2019

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Manuel de Almeida Barbosa, N.; Zemmouche, M.; Gosset, P.; García-Iriepa, C.; Ledentu, V.; Navizet, I.; Didier, P.; Ferré, N. PH-Dependent Absorption Spectrum of Oxyluciferin Analogues in the Presence of Adenosine Monophosphate. ChemPhotoChem 2019, 3 (12), 1219–1230. https://doi.org/10.1002/cptc.201900150.
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Cardozo, T. M.; Galliez, A. P.; Borges, I.; Plasser, F.; Aquino, A. J. A.; Barbatti, M.; Lischka, H. Dynamics of Benzene Excimer Formation from the Parallel-Displaced Dimer. Phys. Chem. Chem. Phys. 2019, 21 (26), 13916–13924. https://doi.org/10.1039/C8CP06354K.
(1)
Polyak, I.; Hutton, L.; Crespo-Otero, R.; Barbatti, M.; Knowles, P. J. Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping. J. Chem. Theory Comput. 2019, 15 (7), 3929–3940. https://doi.org/10.1021/acs.jctc.9b00396.
(1)
Zhang, T.-S.; Li, Z.-W.; Fang, Q.; Barbatti, M.; Fang, W.-H.; Cui, G. Stereoselective Excited-State Isomerization and Decay Paths in Cis-Cyclobiazobenzene. J. Phys. Chem. A 2019, 123 (29), 6144–6151. https://doi.org/10.1021/acs.jpca.9b04372.
(1)
Liu, R.; Yang, L.; Yang, T.; Huang, Y.; Barbatti, M.; Jiang, J.; Zhang, G. Modulating Electron Transfer in an Organic Reaction via Chemical Group Modification of the Photocatalyst. J. Phys. Chem. Lett. 2019, 10 (18), 5634–5639. https://doi.org/10.1021/acs.jpclett.9b01970.
(1)
Kossoski, F.; Varella, M. T. do N.; Barbatti, M. On-the-Fly Dynamics Simulations of Transient Anions. J. Chem. Phys. 2019, 151 (22), 224104. https://doi.org/10.1063/1.5130547.
(1)
Yin, H.; Cheng, Q.; Rosas, R.; Viel, S.; Monnier, V.; Charles, L.; Siri, D.; Gigmes, D.; Ouari, O.; Wang, R.; Kermagoret, A.; Bardelang, D. A Cucurbit[8]Uril 2:2 Complex with a Negative PKa Shift. Chemistry – A European Journal 2019, 25 (54), 12552–12559. https://doi.org/10.1002/chem.201902057.
(1)
Mondal, P.; Schwinn, K.; Huix-Rotllant, M. Impact of the Redox State of Flavin Chromophores on the UV–Vis Spectra, Redox and Acidity Constants and Electron Affinities. Journal of Photochemistry and Photobiology A: Chemistry 2019, 112164. https://doi.org/10.1016/j.jphotochem.2019.112164.
(1)
Agathangelou, D.; Orozco-Gonzalez, Y.; del Carmen Marin Pérez, M.; Brazard, J.; Kandori, H.; Jung, K.-H.; Léonard, J.; Ferré, N.; Olivucci, M.; Haacke, S. Anabaena Sensory Rhodopsin: Effect of Point Mutations on PSBR Photo-Isomerization Speed; 2019; Vol. 205, p 10004. https://doi.org/10.1051/epjconf/201920510004.
(1)
Schwinn, K.; Ferré, N.; Huix-Rotllant, M. Analytic QM/MM Atomic Charge Derivatives Avoiding the Scaling of Coupled Perturbed Equations with the MM Subsystem Size. J. Chem. Phys. 2019, 151 (4), 041102. https://doi.org/10.1063/1.5115125.
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Pieri, E.; Ledentu, V.; Sahlin, M.; Dehez, F.; Olivucci, M.; Ferré, N. CpHMD-Then-QM/MM Identification of the Amino Acids Responsible for the Anabaena Sensory Rhodopsin PH-Dependent Electronic Absorption Spectrum. J. Chem. Theory Comput. 2019, 15 (8), 4535–4546. https://doi.org/10.1021/acs.jctc.9b00221.
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Rakotonirina, M. D.; Baron, M.; Siri, D.; Gaudel-Siri, A.; Quinebeche, S.; Flat, J.-J.; Gigmes, D.; Cassagnau, P.; Beyou, E.; Guillaneuf, Y. Acyloxyimide Derivatives as Efficient Promoters of Polyolefin C–H Functionalization: Application in the Melt Grafting of Maleic Anhydride onto Polyethylene. Polym. Chem. 2019, 10 (31), 4336–4345. https://doi.org/10.1039/C9PY00672A.
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Garniron, Y.; Applencourt, T.; Gasperich, K.; Benali, A.; Ferté, A.; Paquier, J.; Pradines, B.; Assaraf, R.; Reinhardt, P.; Toulouse, J.; Barbaresco, P.; Renon, N.; David, G.; Malrieu, J.-P.; Véril, M.; Caffarel, M.; Loos, P.-F.; Giner, E.; Scemama, A. Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs. J. Chem. Theory Comput. 2019. https://doi.org/10.1021/acs.jctc.9b00176.
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Gaudel-Siri, A.; Marchal, C.; Ledentu, V.; Gigmes, D.; Siri, D.; Charles, L. Collision-Induced Dissociation of Stable Nitroxides: A Combined Tandem Mass Spectrometry and Computational Study of TEMPO• and SG1•. Eur J Mass Spectrom (Chichester) 2019, 25 (2), 229–238. https://doi.org/10.1177/1469066718793247.
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Combes, S.; Tran, K. T.; Ayhan, M. M.; Karoui, H.; Rockenbauer, A.; Tonetto, A.; Monnier, V.; Charles, L.; Rosas, R.; Viel, S.; Siri, D.; Tordo, P.; Clair, S.; Wang, R.; Bardelang, D.; Ouari, O. Triangular Regulation of Cucurbit[8]Uril 1:1 Complexes. J. Am. Chem. Soc. 2019, 141 (14), 5897–5907. https://doi.org/10.1021/jacs.9b00150.
(1)
Mondal, P.; Huix-Rotllant, M. Theoretical Insights into the Formation and Stability of Radical Oxygen Species in Cryptochrome. Phys. Chem. Chem. Phys. 2019. https://doi.org/10.1039/C9CP00782B.
(1)
Liu, R.; Gao, X.; Barbatti, M.; Jiang, J.; Zhang, G. Promoting Intersystem Crossing of a Fluorescent Molecule via Single Functional Group Modification. J. Phys. Chem. Lett. 2019, 10 (6), 1388–1393. https://doi.org/10.1021/acs.jpclett.9b00286.
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Pereira Rodrigues, G.; Lopes de Lima, T. M.; de Andrade, R. B.; Ventura, E.; do Monte, S. A.; Barbatti, M. Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a. J. Phys. Chem. A 2019, 123 (10), 1953–1961. https://doi.org/10.1021/acs.jpca.8b12482.
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Bai, S.; Barbatti, M. Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings. J. Chem. Theory Comput. 2019, 15 (3), 1503–1513. https://doi.org/10.1021/acs.jctc.8b00923.
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Baron, M.; Rakotorinina, M.-D.; El Assil, M. I.; Guillaneuf, Y.; Gigmes, D.; Siri, D.; Gaudel-Siri, A.; Flat, J.-J.; Quinebeche, S.; Cassagnau, P.; Beyou, E. Melt Radical Grafting of Diethylmaleate and Maleic Anhydride onto Oligoamide-11 (OA11) and Polyamide-11 (PA11) in Presence of Acyloxyimide Derivatives: Toward the Compatibilization of PA11/EVOH Blends. Materials Today Communications 2019, 19, 271–276. https://doi.org/10.1016/j.mtcomm.2019.02.003.
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Poyer, S.; Chendo, C.; Laure, C.; Lutz, J.-F.; Siri, D.; Charles, L. Homolysis of CON Bonds during MS/MS of Oligo(Alkoxyamine Amide) Protomers. International Journal of Mass Spectrometry 2019, 438, 29–35. https://doi.org/10.1016/j.ijms.2018.12.014.

2018

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Cardozo, T. M.; Galliez, A. P.; Borges, I.; Plasser, F.; Aquino, A. J. A.; Barbatti, M.; Lischka, H. Dynamics of Benzene Excimer Formation from the Parallel-Displaced Dimer. Phys. Chem. Chem. Phys. 2018. https://doi.org/10.1039/C8CP06354K.
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Trinquier, G.; David, G.; Malrieu, J.-P. Qualitative Views on the Polyradical Character of Long Acenes. J. Phys. Chem. A 2018, 122 (34), 6926–6933. https://doi.org/10.1021/acs.jpca.8b03344.
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Lingua, H.; Dwadnia, N.; Siri, D.; Bertrand, M. P.; Feray, L. Reactivity of Benzylidene and Alkylidenemalonates in Radical Addition Mediated with Dialkylzincs – An Intriguing Story. Tetrahedron 2018, 74 (52), 7507–7515. https://doi.org/10.1016/j.tet.2018.11.029.
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de Medeiros, V. C.; de Andrade, R. B.; P. Rodrigues, G.; Bauerfeldt, G. F.; Ventura, E.; Barbatti, M.; do Monte, S. A. Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects. J. Chem. Theory Comput. 2018, 14 (9), 4844–4855. https://doi.org/10.1021/acs.jctc.8b00457.
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Dral, P. O.; Barbatti, M.; Thiel, W. Nonadiabatic Excited-State Dynamics with Machine Learning. J. Phys. Chem. Lett. 2018, 9 (19), 5660–5663. https://doi.org/10.1021/acs.jpclett.8b02469.
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Lischka, H.; Barbatti, M.; Siddique, F.; Das, A.; Aquino, A. J. A. The Effect of Hydrogen Bonding on the Nonadiabatic Dynamics of a Thymine-Water Cluster. Chemical Physics 2018, 515, 472–479. https://doi.org/10.1016/j.chemphys.2018.07.050.
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Tuna, D.; Spörkel, L.; Barbatti, M.; Thiel, W. Nonadiabatic Dynamics Simulations of Photoexcited Urocanic Acid. Chemical Physics 2018, 515, 521–534. https://doi.org/10.1016/j.chemphys.2018.09.036.
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Mohamadzade, A.; Bai, S.; Barbatti, M.; Ullrich, S. Intersystem Crossing Dynamics in Singly Substituted Thiouracil Studied by Time-Resolved Photoelectron Spectroscopy: Micro-Environmental Effects Due to Sulfur Position. Chemical Physics 2018, 515, 572–579. https://doi.org/10.1016/j.chemphys.2018.08.011.
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Rocco, M. L. M.; Häming, M.; de Moura, C. E. V.; Barbatti, M.; Rocha, A. B.; Schöll, A.; Umbach, E. High-Resolution Near-Edge X-Ray Absorption Fine Structure Study of Condensed Polyacenes. J. Phys. Chem. C 2018, 122 (50), 28692–28701. https://doi.org/10.1021/acs.jpcc.8b08945.
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Roy, P. P.; Kato, Y.; Abe-Yoshizumi, R.; Pieri, E.; Ferré, N.; Kandori, H.; Buckup, T. Mapping the Ultrafast Vibrational Dynamics of All-Trans and 13-Cis Retinal Isomerization in Anabaena Sensory Rhodopsin. Phys. Chem. Chem. Phys. 2018, 20 (48), 30159–30173. https://doi.org/10.1039/C8CP05469J.
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Simon, P. Y.-R.; Oreal, H.; Audran, G.; Schulz, M.; Joly, J.-P.; Siri, D.; Siri, A. Proteasome Inhibiting Beta-Lactam Prodrugs Useful for the Treatment of Cancer and Neurodegenerative Disorders. WO2018/115497, 2018.
(1)
Falahati, K.; Tamura, H.; Burghardt, I.; Huix-Rotllant, M. Ultrafast Carbon Monoxide Photolysis and Heme Spin-Crossover in Myoglobin via Nonadiabatic Quantum Dynamics. Nature Communications 2018, 9 (1), 4502. https://doi.org/10.1038/s41467-018-06615-1.
(1)
David, G.; Wennmohs, F.; Neese, F.; Ferré, N. Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory. Inorg. Chem. 2018, 57 (20), 12769–12776. https://doi.org/10.1021/acs.inorgchem.8b01970.
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Vacher, M.; Fdez. Galván, I.; Ding, B.-W.; Schramm, S.; Berraud-Pache, R.; Naumov, P.; Ferré, N.; Liu, Y.-J.; Navizet, I.; Roca-Sanjuán, D.; Baader, W. J.; Lindh, R. Chemi- and Bioluminescence of Cyclic Peroxides. Chem. Rev. 2018, 118 (15), 6927–6974. https://doi.org/10.1021/acs.chemrev.7b00649.
(1)
Pieri, E.; Ledentu, V.; Huix-Rotllant, M.; Ferré, N. Sampling the Protonation States: The PH-Dependent UV Absorption Spectrum of a Polypeptide Dyad. Phys. Chem. Chem. Phys. 2018, 20 (36), 23252–23261. https://doi.org/10.1039/C8CP03557A.
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Agathangelou, D.; Orozco-Gonzalez, Y.; Marín, M. del C.; Roy, P. P.; Brazard, J.; Kandori, H.; Jung, K.-H.; Léonard, J.; Buckup, T.; Ferré, N.; Olivucci, M.; Haacke, S. Effect of Point Mutations on the Ultrafast Photo-Isomerization of Anabaena Sensory Rhodopsin. Faraday Discuss. 2018, 207 (0), 55–75. https://doi.org/10.1039/C7FD00200A.
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Lienafa, L.; Monge, S.; Guillaneuf, Y.; Ameduri, B.; Siri, D.; Gigmes, D.; Robin, J.-J. Preparation of PVDF-Grafted-PS Involving Nitroxides. European Polymer Journal 2018, 109, 55–63. https://doi.org/10.1016/j.eurpolymj.2018.08.052.
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Audran, G.; Marque, S. R. A.; Siri, D.; Santelli, M. Enthalpy of Combustion on N-Alkanes. Quantum Chemical Calculations up to n-C60H122 and Power Law Distributions. ChemistrySelect 2018, 3 (31), 9113–9120. https://doi.org/10.1002/slct.201802021.
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Lischka, H.; Nachtigallová, D.; Aquino, A. J. A.; Szalay, P. G.; Plasser, F.; Machado, F. B. C.; Barbatti, M. Multireference Approaches for Excited States of Molecules. Chem. Rev. 2018. https://doi.org/10.1021/acs.chemrev.8b00244.
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Bai, S.; Barbatti, M. Mechanism of Enhanced Triplet Decay of Thionucleobase by Glycosylation and Rate-Modulating Strategies. Phys. Chem. Chem. Phys. 2018, 20 (24), 16428–16436. https://doi.org/10.1039/C8CP02306A.
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Crespo-Otero, R.; Barbatti, M. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics. Chem. Rev. 2018. https://doi.org/10.1021/acs.chemrev.7b00577.
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Kossoski, F.; Barbatti, M. Nuclear Ensemble Approach with Importance Sampling. J. Chem. Theory Comput. 2018, 14 (6), 3173–3183. https://doi.org/10.1021/acs.jctc.8b00059.
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Gigmes, D.; Steenberge, P. H. M. V.; Siri, D.; D’hooge, D. R.; Guillaneuf, Y.; Lefay, C. Simulation of the Degradation of Cyclic Ketene Acetal and Vinyl-Based Copolymers Synthesized via a Radical Process: Influence of the Reactivity Ratios on the Degradability Properties. Macromolecular Rapid Communications 2018, 0 (0), 1800193. https://doi.org/10.1002/marc.201800193.
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Yin, H.; Huang, Q.; Zhao, W.; Bardelang, D.; Siri, D.; Chen, X.; Lee, S. M. Y.; Wang, R. Supramolecular Encapsulation and Bioactivity Modulation of a Halonium Ion by Cucurbit[n]Uril (n = 7, 8). J. Org. Chem. 2018, 83 (8), 4882–4887. https://doi.org/10.1021/acs.joc.8b00543.
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García-Iriepa, C.; Gosset, P.; Berraud-Pache, R.; Zemmouche, M.; Taupier, G.; Dorkenoo, K. D.; Didier, P.; Léonard, J.; Ferré, N.; Navizet, I. Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water. J. Chem. Theory Comput. 2018, 14 (4), 2117–2126. https://doi.org/10.1021/acs.jctc.7b01240.
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Falahati, K.; Hamerla, C.; Huix-Rotllant, M.; Burghardt, I. Ultrafast Photochemistry of Free-Base Porphyrin: A Theoretical Investigation of B → Q Internal Conversion Mediated by Dark States. Phys. Chem. Chem. Phys. 2018. https://doi.org/10.1039/C8CP00657A.
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Arif, T.; Borie, C.; Jean, M.; Vanthuyne, N.; Bertrand, M. P.; Siri, D.; Nechab, M. Organocopper Triggered Cyclization of Conjugated Dienynes via Tandem SN2′/Alder-Ene Reaction. Org. Chem. Front. 2018, 5 (5), 769–776. https://doi.org/10.1039/C7QO00288B.

2017

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Agathangelou, D.; Roy, P. P.; Marín, M. del C.; Gonzalez, Y. O.; Brazard, J.; Léonard, J.; Ferré, N.; Jung, K. H.; Kandori, H.; Buckup, T.; Olivucci, M.; Haacke, S. Effect of Point Mutations on the Ultrafast Photo-Isomerization Dynamics in Anabaena Sensory Rhodopsin. Faraday Discuss. 2017. https://doi.org/10.1039/C7FD00200A.
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Orozco-Gonzalez, Y.; Manathunga, M.; Marín, M. del C.; Agathangelou, D.; Jung, K.-H.; Melaccio, F.; Ferré, N.; Haacke, S.; Coutinho, K.; Canuto, S.; Olivucci, M. An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems. J. Chem. Theory Comput. 2017, 13 (12), 6391–6404. https://doi.org/10.1021/acs.jctc.7b00860.
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David, G.; Guihéry, N.; Ferré, N. What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds? J. Chem. Theory Comput. 2017, 13 (12), 6253–6265. https://doi.org/10.1021/acs.jctc.7b00976.
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Stenrup, M.; Pieri, E.; Ledentu, V.; Ferré, N. PH-Dependent Absorption Spectrum of a Protein: A Minimal Electrostatic Model of Anabaena Sensory Rhodopsin. Phys. Chem. Chem. Phys. 2017, 19 (21), 14073–14084. https://doi.org/10.1039/C7CP00991G.
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Tardy, A.; Honoré, J.-C.; Tran, J.; Siri, D.; Delplace, V.; Bataille, I.; Letourneur, D.; Perrier, J.; Nicoletti, C.; Maresca, M.; Lefay, C.; Gigmes, D.; Nicolas, J.; Guillaneuf, Y. Radical Copolymerization of Vinyl Ethers and Cyclic Ketene Acetals as a Versatile Platform to Design Functional Polyesters. Angew. Chem. Int. Ed. 2017, 56 (52), 16515–16520. https://doi.org/10.1002/anie.201707043.
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Bai, S.; Barbatti, M. On the Decay of the Triplet State of Thionucleobases. Phys. Chem. Chem. Phys. 2017, 19 (20), 12674–12682. https://doi.org/10.1039/C7CP02050C.
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Climent, C.; Barbatti, M.; Wolf, M. O.; Bardeen, C. J.; Casanova, D. The Photophysics of Naphthalene Dimers Controlled by Sulfur Bridge Oxidation. Chem. Sci. 2017, 8 (7), 4941–4950. https://doi.org/10.1039/C7SC01285C.
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Toldo, J. M.; Barbatti, M.; Gonçalves, P. F. B. A Three-State Model for the Photo-Fries Rearrangement. Phys. Chem. Chem. Phys. 2017, 19 (29), 19103–19108. https://doi.org/10.1039/C7CP03777E.
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Fazzi, D.; Barbatti, M.; Thiel, W. Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces. J. Phys. Chem. Lett. 2017, 8 (19), 4727–4734. https://doi.org/10.1021/acs.jpclett.7b02144.
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Bai, S.; Barbatti, M. Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization. J. Chem. Theory Comput. 2017, 13 (11), 5528–5538. https://doi.org/10.1021/acs.jctc.7b00619.
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Bai, S.; Barbatti, M. Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization. J. Phys. Chem. Lett. 2017, 8 (21), 5456–5460. https://doi.org/10.1021/acs.jpclett.7b02574.
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Stojanović, L.; Aziz, S. G.; Hilal, R. H.; Plasser, F.; Niehaus, T. A.; Barbatti, M. Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping. J. Chem. Theory Comput. 2017, 13 (12), 5846–5860. https://doi.org/10.1021/acs.jctc.7b01000.
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Yin, H.; Dumur, F.; Niu, Y.; Ayhan, M. M.; Grauby, O.; Liu, W.; Wang, C.; Siri, D.; Rosas, R.; Tonetto, A.; Gigmes, D.; Wang, R.; Bardelang, D.; Ouari, O. Chameleonic Dye Adapts to Various Environments Shining on Macrocycles or Peptide and Polysaccharide Aggregates. ACS Appl. Mater. Interfaces 2017, 9 (38), 33220–33228. https://doi.org/10.1021/acsami.7b06634.
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Tardy, A.; Honoré, J.-C.; Siri, D.; Nicolas, J.; Gigmes, D.; Lefay, C.; Guillaneuf, Y. A Comprehensive Kinetic Study of the Conventional Free-Radical Polymerization of Seven-Membered Cyclic Ketene Acetals. Polym. Chem. 2017, 8 (34), 5139–5147. https://doi.org/10.1039/C7PY00337D.
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Lescic, S.; Karoui, H.; Hardy, M.; Charles, L.; Tordo, P.; Ouari, O.; Gaudel-Siri, A.; Siri, D. Alkylperoxyl Spin Adducts of Pyrroline-N-Oxide Spin Traps: Experimental and Theoretical CASSCF Study of the Unimolecular Decomposition in Organic Solvent, Potential Applications in Water. J. Phys. Org. Chem. 2017, 30 (10), n/a-n/a. https://doi.org/10.1002/poc.3677.
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Poulhès, F.; Rizzato, E.; Bernasconi, P.; Rosas, R.; Viel, S.; Jicsinszky, L.; Rockenbauer, A.; Bardelang, D.; Siri, D.; Gaudel-Siri, A.; Karoui, H.; Hardy, M.; Ouari, O. Synthesis and Properties of a Series of β-Cyclodextrin/Nitrone Spin Traps for Improved Superoxide Detection. Org. Biomol. Chem. 2017, 15 (30), 6358–6366. https://doi.org/10.1039/C7OB00961E.
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Mouysset, D.; Tessonnier, C.; Tintaru, A.; Dumur, F.; Jean, M.; Vanthuyne, N.; Bertrand, M. P.; Siri, D.; Nechab, M. Chiral Fidelity in the Diastereoselective and Enantiospecific Synthesis of Indenes from Axially Chiral Benzylidene Cyclanes. Chem.-Eur. J. 2017, 23 (35), 8375–8379. https://doi.org/10.1002/chem.201701501.
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Gastaldi, S.; Besson, E.; Queyroy, S.; Bertrand, M. P.; Vibert, F.; Bloch, E. Evidence for the Contribution of Degenerate Hydrogen Atom Transport to the Persistence of Sulfanyl Radicals Anchored to Nanostructured Hybrid Materials. New J. Chem. 2017. https://doi.org/10.1039/C7NJ00891K.
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Bloch, E.; Besson, E.; Queyroy, S.; Llewellyn, R.; Gastaldi, S.; Llewellyn, P. L. Investigating Unusual Organic Functional Groups to Engineer the Surface Chemistry of Mesoporous Silica to Tune CO2–Surface Interactions. ACS Appl. Mater. Interfaces 2017, 9 (16), 14490–14496. https://doi.org/10.1021/acsami.7b00901.
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Lingua, H.; Vibert, F.; Mouysset, D.; Siri, D.; Bertrand, M. P.; Feray, L. Iron(II)/Copper(I)-Mediated Stereoselective Carbozincation of Ynamides. One-Pot Synthesis of α-Allyl-Tetrasubstituted-Enamides. Tetrahedron 2017, 73 (25), 3415–3422. https://doi.org/10.1016/j.tet.2017.04.065.
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Gao, X.; Bai, S.; Fazzi, D.; Niehaus, T.; Barbatti, M.; Thiel, W. Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. J. Chem. Theory Comput. 2017, 13 (2), 515–524. https://doi.org/10.1021/acs.jctc.6b00915.
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Jankowska, J.; Barbatti, M.; Sadlej, J.; Sobolewski, A. L. Tailoring the Schiff Base Photoswitching – a Non-Adiabatic Molecular Dynamics Study of Substituent Effect on Excited State Proton Transfer. Phys. Chem. Chem. Phys. 2017, 19 (7), 5318–5325. https://doi.org/10.1039/C6CP08545H.
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Giner, E.; Tenti, L.; Angeli, C.; Ferré, N. Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory. J. Chem. Theory Comput. 2017, 13 (2), 475–487. https://doi.org/10.1021/acs.jctc.6b00827.
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Audran, G.; Adiche, C.; Brémond, P.; El Abed, D.; Hamadouche, M.; Siri, D.; Santelli, M. Cycloaddition of Sulfonyl Azides and Cyanogen Azide to Enamines. Quantum-Chemical Calculations Concerning the Spontaneous Rearrangement of the Adduct into Ring-Contracted Amidines. Tetrahedron Letters 2017, 58 (10), 945–948. https://doi.org/10.1016/j.tetlet.2017.01.081.
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Thétiot‐Laurent, S.; Gosset, G.; Clément, J.-L.; Cassien, M.; Mercier, A.; Siri, D.; Gaudel‐Siri, A.; Rockenbauer, A.; Culcasi, M.; Pietri, S. New Amino‐Acid‐Based Β‐Phosphorylated Nitroxides for Probing Acidic PH in Biological Systems by EPR Spectroscopy. ChemBioChem 2017, 18 (3), 300–315. https://doi.org/10.1002/cbic.201600550.

2016

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Antol, I.; Glasovac, Z.; Margetić, D.; Crespo-Otero, R.; Barbatti, M. Insights on the Auxochromic Properties of the Guanidinium Group. J. Phys. Chem. A 2016, 120 (36), 7088–7100. https://doi.org/10.1021/acs.jpca.6b05180.
(1)
Arbelo-González, W.; Crespo-Otero, R.; Barbatti, M. Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles. J. Chem. Theory Comput. 2016, 12 (10), 5037–5049. https://doi.org/10.1021/acs.jctc.6b00704.
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Stojanović, L.; Alyoubi, A. O.; Aziz, S. G.; Hilal, R. H.; Barbatti, M. UV Excitations of Halons. The Journal of Chemical Physics 2016, 145 (18), 184306. https://doi.org/10.1063/1.4967170.
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Stojanović, L.; Bai, S.; Nagesh, J.; Izmaylov, A. F.; Crespo-Otero, R.; Lischka, H.; Barbatti, M. New Insights into the State Trapping of UV-Excited Thymine. Molecules 2016, 21 (11), 1603. https://doi.org/10.3390/molecules21111603.
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Aquilante, F.; Autschbach, J.; Carlson, R. K.; Chibotaru, L. F.; Delcey, M. G.; De Vico, L.; Galvan, I. F.; Ferré, N.; Frutos, L. M.; Gagliardi, L.; Garavelli, M.; Giussani, A.; Hoyer, C. E.; Li Manni, G.; Lischka, H.; Ma, D.; Malmqvist, P. A.; Mueller, T.; Nenov, A.; Olivucci, M.; Pedersen, T. B.; Peng, D.; Plasser, F.; Pritchard, B.; Reiher, M.; Rivalta, I.; Schapiro, I.; Segarra-Marti, J.; Stenrup, M.; Truhlar, D. G.; Ungur, L.; Valentini, A.; Vancoillie, S.; Veryazov, V.; Vysotskiy, V. P.; Weingart, O.; Zapata, F.; Lindh, R. Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table. Journal of Computational Chemistry 2016, 37 (5), 506–541. https://doi.org/10.1002/jcc.24221.
(1)
Barbatti, M.; Crespo-Otero, R. Surface Hopping Dynamics with DFT Excited States. In Density-Functional Methods for Excited States; Ferré, N., Filatov, M., HuixRotllant, M., Eds.; 2016; Vol. 368, pp 415–444.
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Ferré, N.; Filatov, M.; Huix-Rotllant, M. Density-Functional Methods for Excited States Preface. In Density-Functional Methods for Excited States; Ferré, N., Filatov, M., HuixRotllant, M., Eds.; 2016; Vol. 368, p VII–IX.
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Casida, M. E.; Huix-Rotllant, M. Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation. In Density-Functional Methods for Excited States; Ferré, N., Filatov, M., HuixRotllant, M., Eds.; 2016; Vol. 368, pp 1–60.
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Huix-Rotllant, M.; Nikiforov, A.; Thiel, W.; Filatov, M. Description of Conical Intersections with Density Functional Methods. In Density-Functional Methods for Excited States; Ferré, N., Filatov, M., HuixRotllant, M., Eds.; 2016; Vol. 368, pp 445–476.
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Manathunga, M.; Yang, X.; Luk, H. L.; Gozem, S.; Manuel Frutos, L.; Valentini, A.; Ferré, N.; Olivucci, M. Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores. Journal of Chemical Theory and Computation 2016, 12 (2), 839–850.
(1)
Melaccio, F.; del Carmen Marín, M.; Valentini, A.; Montisci, F.; Rinaldi, S.; Cherubini, M.; Yang, X.; Kato, Y.; Stenrup, M.; Orozco-Gonzalez, Y.; Ferré, N.; Luk, H. L.; Kandori, H.; Olivucci, M. Towards Automatic Rhodopsin Modeling as a Tool for High-Throughput Computational Photobiology. J. Chem. Theory Comput. 2016. https://doi.org/10.1021/acs.jctc.6b00367.
(1)
Huix-Rotllant, M.; Ferré, N. An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment Modes. J. Chem. Theory Comput. 2016. https://doi.org/10.1021/acs.jctc.6b00514.
(1)
Bai, S.; Barbatti, M. Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing. J. Phys. Chem. A 2016, 120 (32), 6342–6350. https://doi.org/10.1021/acs.jpca.6b05110.
(1)
Besson, E.; Ziarelli, F.; Bloch, E.; Gerbaud, G.; Queyroy, S.; Viel, S.; Gastaldi, S. Silica Materials with Wall-Embedded Nitroxides Provide Efficient Polarization Matrices for Dynamic Nuclear Polarization NMR. Chemical Communications 2016, 52 (32), 5531–5533.
(1)
Fazzi, D.; Barbatti, M.; Thiel, W. Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics. Journal of the American Chemical Society 2016, 138 (13), 4502–4511. https://doi.org/10.1021/jacs.5b13210.
(1)
Barbatti, M.; Sen, K. Effects of Different Initial Condition Samplings on Photodynamics and Spectrum of Pyrrole. International Journal of Quantum Chemistry 2016, 116 (10), 762–771. https://doi.org/10.1002/qua.25049.
(1)
Audran, G.; Bremond, P.; Marque, S. R. A.; Siri, D.; Santelli, M. Computational and Mechanistic Studies of the Acylation of Cyclopropanes. Tetrahedron Letters 2016, 57 (16), 1743–1749.
(1)
Sauvée, C.; Casano, G.; Abel, S.; Rockenbauer, A.; Akhmetzyanov, D.; Karoui, H.; Siri, D.; Aussenac, F.; Maas, W.; Weber, R. T.; Prisner, T.; Rosay, M.; Tordo, P.; Ouari, O. Tailoring of Polarizing Agents in the BTurea Series for Cross-Effect Dynamic Nuclear Polarization in Aqueous Media. Chem. Eur. J. 2016, 22 (16), 5598–5606. https://doi.org/10.1002/chem.201504693.
(1)
Vaya, I.; Brazard, J.; Huix-Rotllant, M.; Thazhathveetil, A. K.; Lewis, F. D.; Gustavsson, T.; Burghardt, I.; Improta, R.; Markovitsi, D. High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA. Chemistry (Weinheim an der Bergstrasse, Germany) 2016, 22 (14), 4904–4914. https://doi.org/10.1002/chem.201504007.
(1)
Borie, C.; Vanthuyne, N.; Bertrand, M. P.; Siri, D.; Nechab, M. Palladium Tandem Catalysis in the Atropodiastereoselective Synthesis of Indenes Bearing Central and Axial Chirality. ACS Catal. 2016, 6 (3), 1559–1564. https://doi.org/10.1021/acscatal.5b02867.
(1)
de Medeiros, V. C.; de Andrade, R. B.; Leitao, E. F. V.; Ventura, E.; Bauerfeldt, G. F.; Barbatti, M.; do Monte, S. A. Photochemistry of CH3Cl: Dissociation and CH Center Dot Center Dot Center Dot Cl Hydrogen Bond Formation. Journal of the American Chemical Society 2016, 138 (1), 272–280. https://doi.org/10.1021/jacs.5b10573.
(1)
Rodrigues, G. P.; Ventura, E.; do Monte, S. A.; Barbatti, M. UV-Photoexcitation and Ultrafast Dynamics of HCFC-132b (CF2ClCH2Cl). Journal of Computational Chemistry 2016, 37 (7), 675–683.

2015

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Ryabinkin, I. G.; Nagesh, J.; Izmaylov, A. F. Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum–Classical Methods. J. Phys. Chem. Lett. 2015, 6 (21), 4200–4203. https://doi.org/10.1021/acs.jpclett.5b02062.
(1)
Ferré, N.; Guihery, N.; Malrieu, J.-P. Spin Decontamination of Broken-Symmetry Density Functional Theory Calculations: Deeper Insight and New Formulations. Physical Chemistry Chemical Physics 2015, 17 (22), 14375–14382. https://doi.org/10.1039/c4cp05531d.
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Huix-Rotllant, M.; Dumont, E.; Ferré, N.; Monari, A. Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization Is Open. Photochemistry and Photobiology 2015, 91 (2), 323–330. https://doi.org/10.1111/php.12395.
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Tamura, H.; Huix-Rotllant, M.; Burghardt, I.; Olivier, Y.; Beljonne, D. First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by Molecular Pi Stacking. Physical Review Letters 2015, 115 (10), 107401. https://doi.org/10.1103/PhysRevLett.115.107401.
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Huix-Rotllant, M.; Tamura, H.; Burghardt, I. Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene-Fullerene Heterojunctions. Journal of Physical Chemistry Letters 2015, 6 (9), 1702–1708. https://doi.org/10.1021/acs.jpclett.5b00336.
(1)
Filatov, M.; Huix-Rotllant, M.; Burghardt, I. Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations. Journal of Chemical Physics 2015, 142 (18), 184104. https://doi.org/10.1063/1.4919773.
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Huix-Rotllant, M.; Brazard, J.; Improta, R.; Burghardt, I.; Markovitsi, D. Stabilization of Mixed Frenkel-Charge Transfer Excitons Extended Across Both Strands of Guanine-Cytosine DNA Duplexes. Journal of Physical Chemistry Letters 2015, 6 (12), 2247–2251. https://doi.org/10.1021/acs.jpclett.5b00813.
(1)
Vibert, F.; Marque, S. R. A.; Bloch, E.; Queyroy, S.; Bertrand, M. P.; Gastaldi, S.; Besson, E. Design of Wall-Functionalized Hybrid Silicas Containing Diazene Radical Precursors. EPR Investigation of Their Photolysis and Thermolysis. Journal of Physical Chemistry C 2015, 119 (10), 5434–5439. https://doi.org/10.1021/jp5117382.
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Barbatti, M.; Borin, A. C.; Ullrich, S. Photoinduced Phenomena in Nucleic Acids II DNA Fragments and Phenomenological Aspects Preface. In Photoinduced Phenomena in Nucleic Acids Ii: Dna Fragments and Phenomenological Aspects; Barbatti, M., Borin, A. C., Ullrich, S., Eds.; 2015; Vol. 356, p V–VI.
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Barbatti, M.; Borin, A. C.; Ullrich, S. Photoinduced Phenomena in Nucleic Acids I Nucleobases in the Gas Phase and in Solvents Preface. In Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents; Barbatti, M., Borin, A. C., Ullrich, S., Eds.; 2015; Vol. 355, p V–VI.
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Crespo-Otero, R.; Kungwan, N.; Barbatti, M. Stepwise Double Excited-State Proton Transfer Is Not Possible in 7-Azaindole Dimer. Chemical Science 2015, 6 (10), 5762–5767. https://doi.org/10.1039/c5sc01902h.
(1)
Stojanovic, L.; Rodrigues, G. P.; Aziz, S. G.; Hilal, R. H.; Barbatti, M. Photochemistry of Methyl Hypobromite (CH3OBr): Excited States and Photoabsorption Spectrum. Rsc Advances 2015, 5 (117), 97003–97015. https://doi.org/10.1039/c5ra18578e.
(1)
Cardozo, T. M.; Aquino, A. J. A.; Barbatti, M.; Borges, I.; Lischka, H. Absorption and Fluorescence Spectra of Poly(p-Phenylenevinylene) (PPV) Oligomers: An Ab Initio Simulation. Journal of Physical Chemistry A 2015, 119 (9), 1787–1795. https://doi.org/10.1021/jp508512s.
(1)
Barbatti, M.; Borin, A. C.; Ullrich, S. Photoinduced Processes in Nucleic Acids. In Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents; Barbatti, M., Borin, A. C., Ullrich, S., Eds.; 2015; Vol. 355, pp 1–32.
(1)
Fazzi, D.; Barbatti, M.; Thiel, W. Modeling Ultrafast Exciton Deactivation in Oligothiophenes via Nonadiabatic Dynamics. Physical Chemistry Chemical Physics 2015, 17 (12), 7787–7799. https://doi.org/10.1039/c5cp00019j.
(1)
Barbatti, M.; Lischka, H. Why Water Makes 2-Aminopurine Fluorescent? Physical Chemistry Chemical Physics 2015, 17 (23), 15452–15459. https://doi.org/10.1039/c5cp01151e.
(1)
Mancini, D. T.; Sen, K.; Barbatti, M.; Thiel, W.; Ramalho, T. C. Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers. Chemphyschem 2015, 16 (16), 3444–3449. https://doi.org/10.1002/cphc.201500744.
(1)
Casano, G.; Poulhes, F.; Tran, T. K.; Ayhan, M. M.; Karoui, H.; Siri, D.; Gaudel-Siri, A.; Rockenbauer, A.; Jeschke, G.; Bardelang, D.; Tordo, P.; Ouari, O. High Binding yet Accelerated Guest Rotation within a Cucurbit[7]Uril Complex. Toward Paramagnetic Gyroscopes and Rolling Nanomachines. Nanoscale 2015, 7 (28), 12143–12150. https://doi.org/10.1039/c5nr03288a.
(1)
Quintard, A.; Cheshmedzhieva, D.; Duque, M. del M. S.; Gaudel-Siri, A.; Naubron, J.-V.; Genisson, Y.; Plaquevent, J.-C.; Bugaut, X.; Rodriguez, J.; Constantieux, T. Origin of the Enantioselectivity in Organocatalytic Michael Additions of Beta-Ketoamides to Alpha,Beta-Unsaturated Carbonyls: A Combined Experimental, Spectroscopic and Theoretical Study. Chemistry-a European Journal 2015, 21 (2), 778–790. https://doi.org/10.1002/chem.201404481.
(1)
Vibert, F.; Maury, J.; Lingua, H.; Besson, E.; Siri, D.; Bertrand, M. P.; Feray, L. Theoretical Investigation of the Reaction of Dialkylzincs with Alpha-Alkoxycarbonyl Radicals. Evaluation of Alpha-Bromoacrylates as Radical Acceptors in Radical-Polar Crossover Processes. Tetrahedron 2015, 71 (47), 8991–9002. https://doi.org/10.1016/j.tet.2015.09.045.
(1)
Guegain, E.; Delplace, V.; Trimaille, T.; Gigmes, D.; Siri, D.; Marque, S. R. A.; Guillaneuf, Y.; Nicolas, J. On the Structure-Control Relationship of Amide-Functionalized SG1-Based Alkoxyamines for Nitroxide-Mediated Polymerization and Conjugation. Polymer Chemistry 2015, 6 (31), 5693–5704. https://doi.org/10.1039/c5py00283d.
(1)
Bagryanskaya, E. G.; Bremond, P.; Butscher, T.; Marque, S. R. A.; Parkhomenko, D.; Roubaud, V.; Siri, D.; Viel, S. Hydrogen-Bonding Effects for the C-ON Bond Homolysis and Reformation Reactions of Alkoxyamines. Macromolecular Chemistry and Physics 2015, 216 (5), 475–488. https://doi.org/10.1002/macp.201400438.
(1)
Audran, G.; Bremond, P.; Marque, S. R. A.; Siri, D.; Santelli, M. Energetics of the Biosynthesis of Prostanes from Arachidonate. Tetrahedron 2015, 71 (38), 6920–6927. https://doi.org/10.1016/j.tet.2015.07.015.
(1)
Audran, G.; Bremond, P.; El Abed, D.; Marque, S. R. A.; Siri, D.; Santelli, M. Computational Studies on Intramolecular Cycloadditions of Azidoenynes and Azidobutenenitriles to Give 6H-Pyrrolo[1,2-c][1,2,3]Triazoles and 5H-Pyrrolo[1,2-d]Tetrazoles. Helvetica Chimica Acta 2015, 98 (7), 1018–1027. https://doi.org/10.1002/hlca.201500003.

2014

(1)
Chen, S.; Navizet, I.; Lindh, R.; Liu, Y.; Ferré, N. Bioluminescence of Obelin: Identification of the Light Emitters Using QM/MM Models. Luminescence 2014, 29, 19–19.
(1)
Chen, S.; Navizet, I.; Lindh, R.; Liu, Y.; Ferré, N. Hybrid QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter. Journal of Physical Chemistry B 2014, 118 (11), 2896–2903. https://doi.org/10.1021/jp412198w.
(1)
Gozem, S.; Melaccio, F.; Valentini, A.; Filatov, M.; Huix-Rotllant, M.; Ferré, N.; Manuel Frutos, L.; Angeli, C.; Krylov, A. I.; Granovsky, A. A.; Lindh, R.; Olivucci, M. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection. Journal of Chemical Theory and Computation 2014, 10 (8), 3074–3084. https://doi.org/10.1021/ct500154k.
(1)
Ferré, N.; Huix-Rotllant, M.; Filatov, M.; Gozem, S.; Schapiro, I.; Olivucci, M.; Chen, S.; Navizet, I.; Lindh, R.; Liu, Y. Approximate Density Functional Theory for Complex Photoreactions in Biological Systems. Abstracts of Papers of the American Chemical Society 2014, 247.
(1)
Hou, C.; Ferré, N.; Liu, Y.-J. A Theoretical Study on Bacterial Bioluminescence. Luminescence 2014, 29, 27–27.
(1)
Gozem, S.; Schapiro, I.; Ferré, N.; Olivucci, M. Molecular Mechanism of Thermal Noise in Rod Photoreceptors: When the Ultraslow Competes with the Ultrafast. Abstracts of Papers of the American Chemical Society 2014, 247.
(1)
Huix-Rotllant, M.; Ferré, N. Theoretical Study of the Photochemical Initiation in Nitroxide-Mediated Photopolymerization. Journal of Physical Chemistry A 2014, 118 (25), 4464–4470. https://doi.org/10.1021/jp501773n.
(1)
Hou, C.; Liu, Y.-J.; Ferré, N.; Fang, W.-H. Understanding Bacterial Bioluminescence: A Theoretical Study of the Entire Process, from Reduced Flavin to Light Emission. Chemistry-a European Journal 2014, 20 (26), 7979–7986. https://doi.org/10.1002/chem.201400253.
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Huix-Rotllant, M.; Ferré, N. Triplet State Photochemistry and the Three-State Crossing of Acetophenone within Time-Dependent Density-Functional Theory. Journal of Chemical Physics 2014, 140 (13), 134305. https://doi.org/10.1063/1.4869802.
(1)
Nikiforov, A.; Gamez, J. A.; Thiel, W.; Huix-Rotllant, M.; Filatov, M. Assessment of Approximate Computational Methods for Conical Intersections and Branching Plane Vectors in Organic Molecules. Journal of Chemical Physics 2014, 141 (12), 124122. https://doi.org/10.1063/1.4896372.
(1)
Filatov, M.; Huix-Rotllant, M. Assessment of Density Functional Theory Based Delta SCF (Self-Consistent Field) and Linear Response Methods for Longest Wavelength Excited States of Extended Pi-Conjugated Molecular Systems. Journal of Chemical Physics 2014, 141 (2), 024112. https://doi.org/10.1063/1.4887087.
(1)
Vibert, F.; Marque, S. R. A.; Bloch, E.; Queyroy, S.; Bertrand, M. P.; Gastaldi, S.; Besson, E. Arylsulfanyl Radical Lifetime in Nanostructured Silica: Dramatic Effect of the Organic Monolayer Structure. Chemical Science 2014, 5 (12), 4716–4723. https://doi.org/10.1039/c4sc01907e.
(1)
Gaudel-Siri, A.; Campolo, D.; Mondal, S.; Nechab, M.; Siri, D.; Bertrand, M. P. Theoretical Study To Explain How Chirality Is Stored and Evolves throughout the Radical Cascade Rearrangement of Enyne-Allenes. Journal of Organic Chemistry 2014, 79 (19), 9086–9093. https://doi.org/10.1021/jo501450k.
(1)
Bardelang, D.; Casano, G.; Poulhes, F.; Karoui, H.; Filippini, J.; Rockenbauer, A.; Rosas, R.; Monnier, V.; Siri, D.; Gaudel-Siri, A.; Ouari, O.; Tordo, P. Spin Exchange Monitoring of the Strong Positive Homotropic Allosteric Binding of a Tetraradical by a Synthetic Receptor in Water. Journal of the American Chemical Society 2014, 136 (50), 17570–17577. https://doi.org/10.1021/ja509586k.
(1)
Karoui, H.; Nsanzumuhire, C.; Le Moigne, F.; Hardy, M.; Siri, D.; Derat, E.; Rockenbauer, A.; Ouari, O.; Tordo, P. Synthesis and Spin-Trapping Properties of a Trifluoromethyl Analogue of DMPO: 5-Methyl-5-Trifluoromethyl-1-Pyrroline N-Oxide (5-TFDMPO). Chemistry-a European Journal 2014, 20 (14), 4064–4071. https://doi.org/10.1002/chem.201303774.
(1)
Audran, G.; Bremond, P.; Marque, S. R. A.; Siri, D.; Santelli, M. Energetics of the Biosynthesis of Cyclopentenones from Unsaturated Fatty Acids. Tetrahedron 2014, 70 (45), 8606–8613. https://doi.org/10.1016/j.tet.2014.09.056.
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Audran, G.; Ibanou, M. B. B.; Bremond, P.; Marque, S. R. A.; Obame, G.; Roubaud, V.; Siri, D. Chemically Triggered C-ON Bond Homolysis in Alkoxyamines. Part 7. Remote Polar Effect. Journal of Physical Organic Chemistry 2014, 27 (5), 387–391. https://doi.org/10.1002/poc.3275.
(1)
Audran, G.; Bremond, P.; Marque, S. R. A.; Siri, D.; Santelli, M. Calculated Linear Free Energy Relationships in the Course of the Suzuki-Miyaura Coupling Reaction. Tetrahedron 2014, 70 (13), 2272–2279. https://doi.org/10.1016/j.tet.2014.02.011.

2013

(1)
Coulaud, E.; Malrieu, J.-P.; Guihery, N.; Ferré, N. Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations. Journal of Chemical Theory and Computation 2013, 9 (8), 3429–3436. https://doi.org/10.1021/ct400305h.
(1)
Chen, S.-F.; Ferré, N.; Liu, Y.-J. QM/MM Study on the Light Emitters of Aequorin Chemiluminescence, Bioluminescence, and Fluorescence: A General Understanding of the Bioluminescence of Several Marine Organisms. Chemistry-a European Journal 2013, 19 (26), 8466–8472. https://doi.org/10.1002/chem.201300678.
(1)
Huix-Rotllant, M.; Filatov, M.; Gozem, S.; Schapiro, I.; Olivucci, M.; Ferré, N. Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model. Journal of Chemical Theory and Computation 2013, 9 (9), 3917–3932. https://doi.org/10.1021/ct4003465.
(1)
Dumont, E.; Ferré, N.; Monari, A. Towards an Accurate Treatment of Sigma* <- Sigma Transitions: Moving onto N-6(Center Dot-). Chemical Physics Letters 2013, 580, 14–20. https://doi.org/10.1016/j.cplett.2013.06.044.
(1)
Navizet, I.; Roca-Sanjuan, D.; Yue, L.; Liu, Y.-J.; Ferré, N.; Lindh, R. Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State? Photochemistry and Photobiology 2013, 89 (2), 319–325. https://doi.org/10.1111/php.12007.
(1)
Huix-Rotllant, M.; Siri, D.; Ferré, N. Theoretical Study of the Photochemical Generation of Triplet Acetophenone. Physical Chemistry Chemical Physics 2013, 15 (44), 19293–19300. https://doi.org/10.1039/c3cp52703d.
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Audran, G.; Bremond, P.; Marque, S. R. A.; Gaudel-Siri, A.; Siri, D.; Santelli, M. Theoretical Modelling of the Epoxidation of Vinylallenes to Give Cyclopentenones. Tetrahedron Letters 2013, 54 (48), 6607–6610. https://doi.org/10.1016/j.tetlet.2013.09.110.
(1)
Jammi, S.; Mouysset, D.; Siri, D.; Bertrand, M. P.; Feray, L. Theoretical Support for the Involvement of a Radical Pathway in the Formation of Allenylzincs from Propargyl Iodides and Dialkylzincs: Influence of Zinc Coordination. Journal of Organic Chemistry 2013, 78 (4), 1589–1603. https://doi.org/10.1021/jo302704g.
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Tardy, A.; Delplace, V.; Siri, D.; Lefay, C.; Harrisson, S.; Pereira, B. de F. A.; Charles, L.; Gigmes, D.; Nicolas, J.; Guillaneuf, Y. Scope and Limitations of the Nitroxide-Mediated Radical Ring-Opening Polymerization of Cyclic Ketene Acetals. Polymer Chemistry 2013, 4 (17), 4776–4787. https://doi.org/10.1039/c3py00719g.
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Belekian, D.; Cassagnau, P.; Flat, J.-J.; Quinebeche, S.; Autissier, L.; Bertin, D.; Siri, D.; Gigmes, D.; Guillaneuf, Y.; Chaumont, P.; Beyou, E. N-Acetoxy-Phthalimide (NAPI) as a New H-Abstracting Agent at High Temperature: Application to the Melt Functionalization of Polyethylene. Polymer Chemistry 2013, 4 (9), 2676–2679. https://doi.org/10.1039/c3py00246b.
(1)
Parkhomenko, D.; Bagryanskaya, E. G.; Marque, S. R. A.; Siri, D. Intramolecular Proton Transfer (IPT) in Alkoxyamine: A Theoretical Investigation. Physical Chemistry Chemical Physics 2013, 15 (33), 13862–13871. https://doi.org/10.1039/c3cp50821h.
(1)
Bremond, P.; Butscher, T.; Roubaud, V.; Siri, D.; Viel, S. Intramolecular Hydrogen Bond in Alkoxyamines. Influence on the C-ON Bond Homolysis. Journal of Organic Chemistry 2013, 78 (20), 10524–10529. https://doi.org/10.1021/jo401681w.
(1)
Audran, G.; Bosco, L.; Bremond, P.; Marque, S. R. A.; Roubaud, V.; Siri, D. Chemically Triggered C-ON Bond Homolysis of Alkoxyamines. 8. Quaternization and Steric Effects. Journal of Organic Chemistry 2013, 78 (19), 9914–9920. https://doi.org/10.1021/jo401674v.
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Audran, G.; Bremond, P.; Ibanou, M. B. B.; Marque, S. R. A.; Roubaud, V.; Siri, D. Chemically Triggered C-ON Bond Homolysis in Alkoxyamines: Regioselectivity and Chemoselectivity. Organic & Biomolecular Chemistry 2013, 11 (44), 7738–7750. https://doi.org/10.1039/c3ob41549j.

2012

(1)
Chen, S.-F.; Navizet, I.; Roca-Sanjuan, D.; Lindh, R.; Liu, Y.-J.; Ferré, N. Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study. Journal of Chemical Theory and Computation 2012, 8 (8), 2796–2807. https://doi.org/10.1021/ct300356j.
(1)
Coulaud, E.; Hagebaum-Reignier, D.; Siri, D.; Tordo, P.; Ferré, N. Magnetic Exchange Coupling in Bis-Nitroxides: A Theoretical Analysis of the Solvent Effects. Physical Chemistry Chemical Physics 2012, 14 (16), 5504–5511. https://doi.org/10.1039/c2cp23845d.
(1)
Coulaud, E.; Guihery, N.; Malrieu, J.-P.; Hagebaum-Reignier, D.; Siri, D.; Ferré, N. Analysis of the Physical Contributions to Magnetic Couplings in Broken Symmetry Density Functional Theory Approach. Journal of Chemical Physics 2012, 137 (11), 114106. https://doi.org/10.1063/1.4752412.
(1)
Houriez, C.; Ferré, N.; Siri, D.; Tordo, P.; Masella, M. Assessing the Accuracy of a QM/MM//MD Combined Protocol to Compute Spectromagnetic Properties of Polyfunctional Nitroxides in Solution. Theoretical Chemistry Accounts 2012, 131 (6), UNSP 1240. https://doi.org/10.1007/s00214-012-1240-9.
(1)
Gozem, S.; Schapiro, I.; Ferré, N.; Olivucci, M. The Molecular Mechanism of Thermal Noise in Rod Photoreceptors. Science 2012, 337 (6099), 1225–1228. https://doi.org/10.1126/science.1220461.
(1)
Navizet, I.; Liu, Y.-J.; Ferré, N.; Chen, S.-F.; Xiao, H.-Y.; Lindh, R. Light Emission in Firefly: A Theoretical Study. Luminescence 2012, 27 (2), 146–146.
(1)
Melaccio, F.; Ferré, N.; Olivucci, M. Quantum Chemical Modeling of Rhodopsin Mutants Displaying Switchable Colors. Physical Chemistry Chemical Physics 2012, 14 (36), 12485–12495. https://doi.org/10.1039/c2cp40940b.
(1)
Olivucci, M.; Gozem, S.; Schapiro, I.; Ferré, N. Manifestation of a Conical Intersection in a Thermal Biomolecular Process: The Case of Rod Visual Pigments. Abstracts of Papers of the American Chemical Society 2012, 244.
(1)
Navizet, I.; Liu, Y.-J.; Ferré, N.; Roca-Sanjuan, D.; Delcey, M.; Lindh, R. The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities. Luminescence 2012, 27 (2), 146–146.
(1)
Yue, L.; Roca-Sanjuan, D.; Lindh, R.; Ferré, N.; Liu, Y.-J. Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone? Journal of Chemical Theory and Computation 2012, 8 (11), 4359–4363. https://doi.org/10.1021/ct3006562.
(1)
Roca-Sanjuan, D.; Delcey, M. G.; Navizet, I.; Ferré, N.; Liu, Y.-J.; Lindh, R. WARNING: The Light-Emitting Molecular Structures Responsible for the Chemiluminescence and Fluorescence Phenomena Are Not Necessarily the Same! Luminescence 2012, 27 (2), 155–156.
(1)
Fukuda, I.; Queyroy, S. Numerical Integration Techniques Based on a Geometric View and Application to Molecular Dynamics Simulations. In Molecular Dynamics / Book 1; 2012.
(1)
Casida, M. E.; Huix-Rotllant, M. Progress in Time-Dependent Density-Functional Theory. In Annual Review of Physical Chemistry, Vol 63; Johnson, M. A., Martinez, T. J., Eds.; 2012; Vol. 63, pp 287–323.
(1)
Queyroy, S.; Vanthuyne, N.; Gastaldi, S.; Bertrand, M. P.; Gil, G. N-Octanoyldimethylglycine Trifluoroethyl Ester, an Acyl Donor Leading to Highly Enantioselective Protease-Catalysed Kinetic Resolution of Amines. Advanced Synthesis & Catalysis 2012, 354 (9), 1759–1764. https://doi.org/10.1002/adsc.201100993.
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