4.7 Article

Fast estimation of ion-pairing for screening electrolytes: A cluster can approximate a bulk liquid

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Condensed Phase Water Molecular Multipole Moments from Deep Neural Network Models Trained on Ab Initio Simulation Data

Yu Shi et al.

Summary: Ionic solvation phenomena in liquids involve intense interactions in the inner solvation shell, with ion-solvent interaction energies resulting from the sum of many smaller-magnitude contributions beyond the first shell. Deep neural network (DNN) methods have been widely applied to develop efficient molecular models, potentially leading to more accurate solvation models for large solutes like proteins.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Article Polymer Science

Ion Correlations and Their Impact on Transport in Polymer-Based Electrolytes

Kara D. Fong et al.

Summary: The development of next-generation polymer-based electrolytes for energy storage applications can benefit from a deeper understanding of transport phenomena using the Onsager transport equations. This framework provides clear physical interpretation of transport coefficients and can be easily computed from molecular simulations. Through case studies, it is shown how this framework can clarify nonintuitive phenomena and inform design rules for improved systems.

MACROMOLECULES (2021)

Article Chemistry, Physical

Why Lithium Ions Stick to Some Anions and Not Others

Tyler K. Lytle et al.

Summary: Designing battery electrolytes for lithium-ion batteries has been a long-term research topic, with the ideal electrolyte needing good conductivity and high Li+ transference number. This study simulated the binding of lithium ions with two different anions, revealing that one anion forms long-lived ion pairs while the other does not, indicating the detrimental impact of sulfonate groups on electrolytes.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Article Chemistry, Physical

Driving Force for the Complexation of Charged Polypeptides

Aditya N. Singh et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

Review Chemistry, Physical

Hydration Mimicry by Membrane Ion Channels

Mangesh I. Chaudhari et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 71 (2020)

Article Chemistry, Physical

Rethinking Metadynamics: From Bias Potentials to Probability Distributions

Michele Invernizzi et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Editorial Material Biochemical Research Methods

Promoting transparency and reproducibility in enhanced molecular simulations

Massimiliano Bonomi et al.

NATURE METHODS (2019)

Article Materials Science, Multidisciplinary

Formalizing atom-typing and the dissemination of force fields with foyer

Christoph Klein et al.

COMPUTATIONAL MATERIALS SCIENCE (2019)

Article Chemistry, Physical

Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F-) Anion Hydration

A. Muralidharan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

Article Chemistry, Physical

Structure and polarization near the Li+ ion in ethylene and propylene carbonates

Travis P. Pollard et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Marcus Theory of Ion-Pairing

Santanu Roy et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Biochemistry & Molecular Biology

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

Leela S. Dodda et al.

NUCLEIC ACIDS RESEARCH (2017)

Article Chemistry, Physical

Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate

Ayse Arslanargin et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2016)

Review Chemistry, Multidisciplinary

Water-Mediated Ion Pairing: Occurrence and Relevance

Nico F. A. van der Vegt et al.

CHEMICAL REVIEWS (2016)

Article Materials Science, Multidisciplinary

The Electrolyte Genome project: A big data approach in battery materials discovery

Xiaohui Qu et al.

COMPUTATIONAL MATERIALS SCIENCE (2015)

Article Chemistry, Physical

A Time-Independent Free Energy Estimator for Metadynamics

Pratyush Tiwary et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Computer Science, Interdisciplinary Applications

PLUMED 2: New feathers for an old bird

Gareth A. Tribello et al.

COMPUTER PHYSICS COMMUNICATIONS (2014)

Article Chemistry, Physical

Atomistic Insight into Orthoborate-Based Ionic Liquids: Force Field Development and Evaluation

Yong-Lei Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2014)

Article Biochemical Research Methods

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Sander Pronk et al.

BIOINFORMATICS (2013)

Article Chemistry, Physical

Optimization of the OPLS-AA Force Field for Long Hydrocarbons

Shirley W. I. Siu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Efficient Algorithms for Langevin and DPD Dynamics

N. Goga et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Dissociation of NaCl in water from ab initio molecular dynamics simulations

Jeff Timko et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Multidisciplinary

CHARMM General Force Field: A Force Field for Drug-Like Molecules Compatible with the CHARMM All-Atom Additive Biological Force Fields

K. Vanommeslaeghe et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)

Article Computer Science, Interdisciplinary Applications

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

Massimiliano Bonomi et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Article Chemistry, Physical

Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions

Christopher J. Fennell et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Correction Chemistry, Multidisciplinary

Electronic Effects on the Surface Potential at the Vapor-Liquid Interface of Water (vol 130, 16556, 2008)

Shawn M. Kathmann et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Physical

GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation

Berk Hess et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Physics, Multidisciplinary

Well-tempered metadynamics: A smoothly converging and tunable free-energy method

Alessandro Barducci et al.

PHYSICAL REVIEW LETTERS (2008)

Article Chemistry, Physical

A comparison of methods to compute the potential of mean force

Daniel Trzesniak et al.

CHEMPHYSCHEM (2007)

Review Chemistry, Multidisciplinary

GROMACS: Fast, flexible, and free

D Van der Spoel et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Physical

Molecular force field for ionic liquids composed of triflate or bistriflylimide anions

JNC Lopes et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

Generalized transition state theory in terms of the potential of mean force

GK Schenter et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Multidisciplinary Sciences

Escaping free-energy minima

A Laio et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)