J
Jan Florián
Researcher at Loyola University Chicago
Publications - 113
Citations - 5725
Jan Florián is an academic researcher from Loyola University Chicago. The author has contributed to research in topics: Ab initio & Raman spectroscopy. The author has an hindex of 40, co-authored 113 publications receiving 5572 citations. Previous affiliations of Jan Florián include Southern Illinois University Carbondale & Charles University in Prague.
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Q-Chem 2.0: a high-performance ab initio electronic structure program package
Jing Kong,Christopher A. White,Christopher A. White,Anna I. Krylov,Anna I. Krylov,David Sherrill,David Sherrill,Ross D. Adamson,Thomas R. Furlani,Michael S. Lee,Aaron M. Lee,Steven R. Gwaltney,T. R. Adams,Christian Ochsenfeld,Andrew T. B. Gilbert,Gary S. Kedziora,Vitaly A. Rassolov,David Maurice,Nikhil Nair,Yihan Shao,Nicholas A. Besley,Paul E. Maslen,Paul E. Maslen,Jeremy P. Dombroski,Holger Daschel,Weimin Zhang,Prakashan P. Korambath,Jon Baker,Edward F. C. Byrd,Troy Van Voorhis,Manabu Oumi,So Hirata,Chao-Ping Hsu,Naoto Ishikawa,Jan Florián,Arieh Warshel,Benny G. Johnson,Peter Gill,Martin Head-Gordon,John A. Pople +39 more
TL;DR: This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance.
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Langevin Dipoles Model for ab Initio Calculations of Chemical Processes in Solution: Parametrization and Application to Hydration Free Energies of Neutral and Ionic Solutes and Conformational Analysis in Aqueous Solution
Jan Florián,Arieh Warshel +1 more
TL;DR: In this paper, a new parametrization of the Langevin dipole (LD) model is developed for ab initio calculations of chemical processes in aqueous solution, which is implemented in both the iterative and noniterative (NLD) versions of the LD model.
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Spontaneous DNA Mutations Induced by Proton Transfer in the Guanine·Cytosine Base Pairs: An Energetic Perspective
Jan Florián,Jerzy Leszczynski +1 more
TL;DR: In this paper, Hartree−Fock (HF) calculations were performed for the guanine·cytosine Watson−Crick base pair, and the relative stabilities and dissociation energies of the base pairs were determined at the higher MP2/6-31G**/HF/6 -31G* level of theory.
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Phosphate Ester Hydrolysis in Aqueous Solution: Associative versus Dissociative Mechanisms
Jan Florián,Arieh Warshel +1 more
TL;DR: Phosphate hydrolysis plays a major role in many biological processes and to fully understand such processes, it is essential to obtain a quantitative description of the corresponding reactions in solu...
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Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin
TL;DR: In this article, an approach for ab initio calculations of activation free energies of enzymatic reactions is developed and examined using an empirical valence bond (EVB) potential surface as a reference potential.