Výsledky vyhledávání - "Paul B. Calio"

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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

In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package and/or via in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::018d53b764702e723b0d0e18b3bf0053
https://doi.org/10.26434/chemrxiv-2023-b7f0j-v2

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Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions

Autor: Paul B. Calio, Gregory A. Voth, Chenghan Li

Publikováno v: The Journal of Physical Chemistry B. 124:8868-8876

The self-consistent iterative multistate empirical valence bond (SCI-MS-EVB) method is used to analyze the structure, thermodynamics, and dynamics of hydrochloric acid solutions. The reorientation time scales of irreversible proton transport are eluc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f025c71b93d4ce080e0a25e5ab766db
https://doi.org/10.1021/acs.jpcb.0c06223

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Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water

Autor: Glen M. Hocky, Gregory A. Voth, Paul B. Calio

Publikováno v: Journal of Chemical Theory and Computation. 16:5675-5684

Experiment directed simulation (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental ...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0b5a8d1798d6702ad73a92e4496ba592
https://doi.org/10.1021/acs.jctc.0c00558

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Water plays a dynamical role in a hydrogen-bonded, hexameric supramolecular assembly

Autor: Anthony A. Vartia, Ward H. Thompson, Paul B. Calio, Julia C. Freire Sovierzoski, Ankita Katiyar

Publikováno v: Physical Chemistry Chemical Physics. 22:6167-6175

The hexameric resorcin[4]arene supramolecular assembly has attracted significant interest as a self-assembled capsule that exhibits dynamic host-guest chemistry. Many studies have been carried out to investigate the structure and thermodynamics of th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::959a42765c430f39c1a23d711f0fde4e
https://doi.org/10.1039/c9cp06874k

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Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

Autor: Paul B. Calio, Donald G. Truhlar, Laura Gagliardi

Publikováno v: Journal of chemical theory and computation. 18(2)

We present the first implementation of multiconfiguration pair-density functional theory (MC-PDFT) ab initio molecular dynamics. MC-PDFT is a multireference electronic structure method that in many cases has a similar accuracy (or even better accurac

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4fbaad87622ff1b203b1ca26d918258
https://pubmed.ncbi.nlm.nih.gov/35030306

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Electron transitions in a Ce(III)-catecholate metal-organic framework

Autor: Julia G. Knapp, Debmalya Ray, Paul B. Calio, Megan C. Wasson, Thais R. Scott, Laura Gagliardi, Omar K. Farha

Publikováno v: Chemical communications (Cambridge, England). 58(4)

A rare three-dimensional catecholate-based Ce(III) metal-organic framework (MOF), denoted as NU-1701, has been synthesized and crystallographically characterized. Density functional theory calculations highlight various possible electronic transition

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::377b7b46c1f3dacb71748621ab74b559
https://pubmed.ncbi.nlm.nih.gov/34908041

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Resolving the Structural Debate for the Hydrated Excess Proton in Water

Autor: Paul B. Calio, Chenghan Li, Gregory A. Voth

Publikováno v: Journal of the American Chemical Society. 143(44)

It has long been proposed that the hydrated excess proton in water (aka the solvated "hydronium" cation) likely has two limiting forms, that of the Eigen cation (H9O4+) and that of the Zundel cation (H5O2+). There has been debate over which of these

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3a44abb7fc197970260f1cd96a7ce1c
https://pubmed.ncbi.nlm.nih.gov/34723507

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Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

Autor: Paul B. Calio, Laura Gagliardi, Don Truhlar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bf8acc871b20645b2278f78647313cb3
https://doi.org/10.33774/chemrxiv-2021-vzp57

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Water plays a diverse role in a hydrogen-bonded, hexameric supramolecular assembly

Autor: Ward H. Thompson, Ankita Katiyar, Julia C. Freire Sovierzoski, Paul B. Calio, Anthony A. Vartia

Publikováno v: Chemical Communications. 55:6591-6594

The interactions between water and a hexameric resorcin[4]arene assembly formed in wet chloroform are examined by molecular dynamics simulations of the diffusion coefficients. It is found that the water diffusion coefficients provide a route to under

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49d435e5e514665d3277e00a0333d510
https://doi.org/10.1039/c9cc03151k

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