Benchmarking of Density Functionals for Z‑Azoarene Half-Lives via Automated Transition State Search von Adrion, Daniel M, Kaliakin, Danil S, Neal, Patrick, Lopez, Steven A

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Comparative Study of Uracil Excited-State Photophysics in Water and Acetonitrile via RMS-CASPT2-Driven Quantum-Classical Trajectories von Bezabih, Meseret Simachew, Kaliakin, Danil S., Blanco-González, Alejandro, Barneschi, Leonardo, Tarnovsky, Alexander N., Olivucci, Massimo

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Correction: The solution structures and relative stability constants of lanthanide-EDTA complexes predicted from computation von O'Brien, Ravi D, Summers, Thomas J, Kaliakin, Danil S, Cantu, David C

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Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteins von Lykhin, Aleksandr O., Kaliakin, Danil S., dePolo, Gwen E., Kuzubov, Alexander A., Varganov, Sergey A.

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Locating Minimum Energy Crossings of Different Spin States Using the Fragment Molecular Orbital Method von Kaliakin, Danil S, Fedorov, Dmitri G, Alexeev, Yuri, Varganov, Sergey A

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Towards the engineering of a photon-only two-stroke rotary molecular motor von Filatov(Gulak), Michael, Paolino, Marco, Pierron, Robin, Cappelli, Andrea, Giorgi, Gianluca, Léonard, Jérémie, Huix-Rotllant, Miquel, Ferré, Nicolas, Yang, Xuchun, Kaliakin, Danil, Blanco-González, Alejandro, Olivucci, Massimo

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The solution structures and relative stability constants of lanthanide-EDTA complexes predicted from computation von O'Brien, Ravi D, Summers, Thomas J, Kaliakin, Danil S, Cantu, David C

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On the fluorescence enhancement of arch neuronal optogenetic reporters von Barneschi, Leonardo, Marsili, Emanuele, Pedraza-González, Laura, Padula, Daniele, De Vico, Luca, Kaliakin, Danil, Blanco-González, Alejandro, Ferré, Nicolas, Huix-Rotllant, Miquel, Filatov, Michael, Olivucci, Massimo

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FMOxFMO: Elucidating Excitonic Interactions in the Fenna–Matthews–Olson Complex with the Fragment Molecular Orbital Method von Kaliakin, Danil S, Nakata, Hiroya, Kim, Yongbin, Chen, Qifeng, Fedorov, Dmitri G, Slipchenko, Lyudmila V

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3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry von Kaliakin, Danil S, Zaari, Ryan R, Varganov, Sergey A

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Spin controlled surface chemistry: alkyl desorption from Si(100)-2×1 by nonadiabatic hydrogen elimination von Pohlman, Andrew J, Kaliakin, Danil S, Varganov, Sergey A, Casey, Sean M

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Solution structure of a europium-nicotianamine complex supports that phytosiderophores bind lanthanides von Kaliakin, Danil S, Sobrinho, Josiane A, Monteiro, Jorge H. S. K, de Bettencourt-Dias, Ana, Cantu, David C

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Author Correction: Towards the engineering of a photon-only two-stroke rotary molecular motor von Filatov(Gulak), Michael, Paolino, Marco, Pierron, Robin, Cappelli, Andrea, Giorgi, Gianluca, Léonard, Jérémie, Huix-Rotllant, Miquel, Ferré, Nicolas, Yang, Xuchun, Kaliakin, Danil, Blanco-González, Alejandro, Olivucci, Massimo

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Spin-Forbidden Transitions between Electronic States in the Active Site of Rubredoxin von dePolo, Gwen E, Kaliakin, Danil S, Varganov, Sergey A

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Effect of H2 Binding on the Nonadiabatic Transition Probability between Singlet and Triplet States of the [NiFe]-Hydrogenase Active Site von Kaliakin, Danil S, Zaari, Ryan R, Varganov, Sergey A

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Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor von Filatov(Gulak), Michael, Paolino, Marco, Kaliakin, Danil, Olivucci, Massimo, Kraka, Elfi, Min, Seung Kyu

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Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods von Barneschi, Leonardo, Kaliakin, Danil, Huix-Rotllant, Miquel, Ferré, Nicolas, Filatov(Gulak), Michael, Olivucci, Massimo

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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry von Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Olivucci, Massimo, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland

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The solution structures and relative stability constants of lanthanide–EDTA complexes predicted from computation von O’Brien, Ravi D., Summers, Thomas J., Kaliakin, Danil S., Cantu, David C.

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Effect of H 2 Binding on the Nonadiabatic Transition Probability between Singlet and Triplet States of the [NiFe]-Hydrogenase Active Site von Kaliakin, Danil S., Zaari, Ryan R., Varganov, Sergey A.

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