Publications by authors named "Paul B Calio"

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

J Phys Chem A· March 2024

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The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry.
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Paul B Calio

J Chem Theory Comput· October 2023

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

J Chem Theory Comput· February 2022

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Electron transitions in a Ce(III)-catecholate metal-organic framework.
Julia G Knapp, Debmalya Ray, Paul B Calio, Megan C Wasson, Thais R Scott

Chem Commun (Camb)· January 2022

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

J Am Chem Soc· November 2021

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

J Chem Phys· May 2021

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

J Phys Chem B· October 2020

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

J Chem Theory Comput· September 2020

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

Phys Chem Chem Phys· March 2020

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

Chem Commun (Camb)· June 2019

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