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The journal of physical chemistry. B, ISSN 1520-6106, 08/2010, Volume 114, Issue 32, pp. 10235 - 10253
As access to computational resources continues to increase, free-energy calculations have emerged as a powerful tool that can play a predictive role in a wide range of research areas... 
Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology | Models, Theoretical | Thermodynamics | Algorithms | Computer Simulation | Models, Molecular | Entropy | Mathematics | Measurement | Chemical equilibrium | Evaluation | Computational chemistry | Analysis | Gibbs' free energy | Index Medicus
Journal Article
Angewandte Chemie (International ed.), ISSN 1433-7851, 04/2016, Volume 55, Issue 17, pp. 5235 - 5237
.... The energies of the reactant and transition structures are refined by wavefunction‐type calculations for the reaction site... 
ab initio calculations | zeolites | anharmonic vibrations | transition states | free energy calculations | Density functionals | Methylation | Zeolites | Force and energy | Communications | Communication
Journal Article
Physical review letters, ISSN 1079-7114, 08/2014, Volume 113, Issue 9, pp. 090601 - 090601
The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely... 
Physics, Multidisciplinary | Physical Sciences | Physics | Science & Technology | Computer simulation | Mathematical analysis | Bias | Sampling methods | Mathematical models | Variational principles | Sampling | Free energy
Journal Article
2007, 1. Aufl., Springer series in chemical physics, ISBN 3540384472, Volume 86., xviii, 517
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of... 
Computer simulation | Linear free energy relationship | Chemistry
Book
Proceedings of the National Academy of Sciences - PNAS, ISSN 1091-6490, 02/2017, Volume 114, Issue 8, pp. 1795 - 1800
Journal Article
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 02/2006, Volume 110, Issue 7, pp. 2493 - 2499
Aqueous acid dissociation free energies for a diverse set of 57 monoprotic acids have been calculated using a combination of experimental and calculated gas... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Thermodynamics | Anions | Algorithms | Hydrogen Bonding | Acids - chemistry | Solvents - chemistry | Water - chemistry | Bicarbonates - chemistry | Gibbs' free energy | Dissociation | Research | Index Medicus
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 06/2019, Volume 21, Issue 23, pp. 12468 - 12476
...) using first-principles density functional theory (DFT) and density functional perturbation theory (DFPT) calculations... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
Journal Article
Journal of computational chemistry, ISSN 1096-987X, 08/2009, Volume 30, Issue 11, pp. 1634 - 1641
Journal Article
Journal of chemical information and modeling, ISSN 1549-9596, 12/2017, Volume 57, Issue 12, pp. 2911 - 2937
.... Recently, a family of approaches commonly referred to as relative binding free energy (RBFE) calculations, which rely on physics-based molecular simulations... 
Computer Science, Information Systems | Physical Sciences | Computer Science, Interdisciplinary Applications | Chemistry |