Resolving the Structural Debate for the Hydrated Excess Proton in Water by Calio, Paul B, Li, Chenghan, Voth, Gregory A

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The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water by Arntsen, Christopher, Chen, Chen, Calio, Paul B., Li, Chenghan, Voth, Gregory A.

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Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory by Calio, Paul B, Truhlar, Donald G, Gagliardi, Laura

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Water plays a diverse role in a hydrogen-bonded, hexameric supramolecular assembly by Katiyar, Ankita, Freire Sovierzoski, Julia C, Calio, Paul B, Vartia, Anthony A, Thompson, Ward H

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Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions by Calio, Paul B, Li, Chenghan, Voth, Gregory A

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Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water by Calio, Paul B, Hocky, Glen M, Voth, Gregory A

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Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory by Calio, Paul B., Hermes, Matthew R., Bao, Jie J., Galván, Ignacio Fdez, Lindh, Roland, Truhlar, Donald G., Gagliardi, Laura

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Electron transitions in a Ce()-catecholate metal-organic framework by Knapp, Julia G, Ray, Debmalya, Calio, Paul B, Wasson, Megan C, Scott, Thais R, Gagliardi, Laura, Farha, Omar K

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Water plays a dynamical role in a hydrogen-bonded, hexameric supramolecular assembly by Katiyar, Ankita, Freire Sovierzoski, Julia C, Calio, Paul B, Vartia, Anthony A, Thompson, Ward H

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The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water by Arntsen, Christopher, Chen, Chen, Calio, Paul B., Li, Chenghan, Voth, Gregory A.

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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry by 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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Electron transitions in a Ce(iii)-catecholate metal–organic framework by Knapp, Julia G., Ray, Debmalya, Calio, Paul B., Wasson, Megan C., Scott, Thais R., Gagliardi, Laura, Farha, Omar K.

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