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Determination of the absolute solvation free energy and enthalpy of the proton in solutions

Journal of molecular liquids, 2021-01, Vol.322, p.114919, Article 114919

2021

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Electrolytes and Interphases in Potassium Ion Batteries

Advanced materials (Weinheim), 2021-02, Vol.33 (7), p.e2003741-n/a

2021

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Immunizing Aqueous Zn Batteries against Dendrite Formation and Side Reactions at Various Temperatures via Electrolyte Additives

Small (Weinheim an der Bergstrasse, Germany), 2021-10, Vol.17 (42), p.e2103195-n/a

2021

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Colossal Granular Lithium Deposits Enabled by the Grain‐Coarsening Effect for High‐Efficiency Lithium Metal Full Batteries

Advanced materials (Weinheim), 2020-06, Vol.32 (24), p.e2001740-n/a

2020

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Formation of Solid–Electrolyte Interfaces in Aqueous Electrolytes by Altering Cation‐Solvation Shell Structure

Advanced energy materials, 2020-04, Vol.10 (15), p.n/a

2020

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OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1863-1874

2019

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Countersolvent Electrolytes for Lithium‐Metal Batteries

Advanced energy materials, 2020-03, Vol.10 (10), p.n/a

2020

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Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

The Journal of chemical physics, 2020-04, Vol.152 (14), p.144703-144703

2020

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A Metal–Organic Framework as a Multifunctional Ionic Sieve Membrane for Long‐Life Aqueous Zinc–Iodide Batteries

Advanced materials (Weinheim), 2020-09, Vol.32 (38), p.e2004240-n/a

2020

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OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.4291-4300

2021

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Unraveling the Mechanism of Different Kinetics Performance between Ether and Carbonate Ester Electrolytes in Hard Carbon Electrode

Advanced functional materials, 2022-11, Vol.32 (48), p.n/a

2022

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Additives Engineered Nonflammable Electrolyte for Safer Potassium Ion Batteries

Advanced functional materials, 2020-10, Vol.30 (43), p.n/a

2020

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The ORCA quantum chemistry program package

The Journal of chemical physics, 2020-06, Vol.152 (22), p.224108-224108

2020

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Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5834-5845

2018

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Implicit self-consistent electrolyte model in plane-wave density-functional theory

The Journal of chemical physics, 2019-12, Vol.151 (23), p.234101-234101

2019

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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

Chemphyschem, 2009-05, Vol.10 (7), p.1125-1134

2009

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“Trade‐Off” Hidden in Condensed State Solvation: Multiradiative Channels Design for Highly Efficient Solution‐Processed Purely Organic Electroluminescence at High Brightness

Advanced functional materials, 2018-02, Vol.28 (7), p.n/a

2018

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A fast and high-quality charge model for the next generation general AMBER force field

The Journal of chemical physics, 2020-09, Vol.153 (11), p.114502-114502

2020

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Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1034-1043

2017

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A unified perspective on preferential solvation and adsorption based on inhomogeneous solvation theory

Physica A, 2018-02, Vol.492, p.1988-1996

2018

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The DIRAC code for relativistic molecular calculations

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204104-204104

2020

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In situ and ex situ NMR for battery research

Journal of physics. Condensed matter, 2018-11, Vol.30 (46), p.463001-463001

2018

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.281-296

2016

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Grand canonical simulations of electrochemical interfaces in implicit solvation models

The Journal of chemical physics, 2019-01, Vol.150 (4), p.041730-041730

2019

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Determination of the absolute solvation free energy and enthalpy of the proton in solutions

Electrolytes and Interphases in Potassium Ion Batteries

Immunizing Aqueous Zn Batteries against Dendrite Formation and Side Reactions at Various Temperatures via Electrolyte Additives

Colossal Granular Lithium Deposits Enabled by the Grain‐Coarsening Effect for High‐Efficiency Lithium Metal Full Batteries

Formation of Solid–Electrolyte Interfaces in Aqueous Electrolytes by Altering Cation‐Solvation Shell Structure

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Countersolvent Electrolytes for Lithium‐Metal Batteries

Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

A Metal–Organic Framework as a Multifunctional Ionic Sieve Membrane for Long‐Life Aqueous Zinc–Iodide Batteries

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

Unraveling the Mechanism of Different Kinetics Performance between Ether and Carbonate Ester Electrolytes in Hard Carbon Electrode

Additives Engineered Nonflammable Electrolyte for Safer Potassium Ion Batteries

The ORCA quantum chemistry program package

Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

Implicit self-consistent electrolyte model in plane-wave density-functional theory

Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models

“Trade‐Off” Hidden in Condensed State Solvation: Multiradiative Channels Design for Highly Efficient Solution‐Processed Purely Organic Electroluminescence at High Brightness

A fast and high-quality charge model for the next generation general AMBER force field

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

A unified perspective on preferential solvation and adsorption based on inhomogeneous solvation theory

The DIRAC code for relativistic molecular calculations

In situ and ex situ NMR for battery research

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Grand canonical simulations of electrochemical interfaces in implicit solvation models

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