标题
Solvation Free Energies in Subsystem Density Functional Theory
作者
关键词
-
出版物
Journal of Chemical Theory and Computation
Volume 18, Issue 2, Pages 723-740
出版商
American Chemical Society (ACS)
发表日期
2022-01-06
DOI
10.1021/acs.jctc.1c00864
参考文献
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- (2021) Jan Weinreich et al. JOURNAL OF CHEMICAL PHYSICS
- Automated Construction of Quantum–Classical Hybrid Models
- (2021) Christoph Brunken et al. Journal of Chemical Theory and Computation
- Quantum Chemical Microsolvation by Automated Water Placement
- (2021) Miguel Steiner et al. MOLECULES
- Dielectric continuum methods for quantum chemistry
- (2021) John M. Herbert Wiley Interdisciplinary Reviews-Computational Molecular Science
- The Exploration of Chemical Reaction Networks
- (2020) Jan P. Unsleber et al. Annual Review of Physical Chemistry
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- (2020) Christoph Brunken et al. Journal of Chemical Theory and Computation
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- (2020) Gregor N. Simm et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2020) Sebastian Spicher et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
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- (2020) Christoph Bannwarth et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2019) Junbo Chen et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2019) Josefredo R. Pliego et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2018) Alain C. Vaucher et al. Journal of Chemical Theory and Computation
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- (2018) Jan P. Unsleber et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2018) Elizabeth Florez et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2017) Andreas Klamt Wiley Interdisciplinary Reviews-Computational Molecular Science
- OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
- (2017) Peter Eastman et al. PLoS Computational Biology
- Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
- (2015) Tomasz A. Wesolowski et al. CHEMICAL REVIEWS
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- (2015) Albrecht Goez et al. Journal of Chemical Theory and Computation
- A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations
- (2014) Stefan Grimme Journal of Chemical Theory and Computation
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- (2014) Orlando Acevedo et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2013) Gerald Knizia Journal of Chemical Theory and Computation
- Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges
- (2012) K. Vanommeslaeghe et al. Journal of Chemical Information and Modeling
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- (2012) K. Vanommeslaeghe et al. Journal of Chemical Information and Modeling
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- (2011) Guilherme Ferreira de Lima et al. CHEMICAL PHYSICS LETTERS
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- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2010) Guilherme Ferreira de Lima et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models
- (2009) Shina C. L. Kamerlin et al. CHEMPHYSCHEM
- PACKMOL: A package for building initial configurations for molecular dynamics simulations
- (2009) L. Martínez et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2009) Eirik F. da Silva et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2008) Christoph R. Jacob et al. JOURNAL OF CHEMICAL PHYSICS
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- (2008) M. Irani et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
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- (2008) Yun Xiang et al. JOURNAL OF PHYSICAL CHEMISTRY B
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