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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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Large‐Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia

Journal of computational chemistry, 2020-01, Vol.41 (1), p.21-30

2020

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Boosting Zinc Electrode Reversibility in Aqueous Electrolytes by Using Low‐Cost Antisolvents

Angewandte Chemie International Edition, 2021-03, Vol.60 (13), p.7366-7375

International ed. in English, 2021

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Lithium Nitrate Regulated Sulfone Electrolytes for Lithium Metal Batteries

Angewandte Chemie (International ed.), 2020-12, Vol.59 (49), p.22194-22201

International ed. in English, 2020

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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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Solvation Structure Design for Aqueous Zn Metal Batteries

Journal of the American Chemical Society, 2020-12, Vol.142 (51), p.21404-21409

2020

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Identifying the Critical Anion–Cation Coordination to Regulate the Electric Double Layer for an Efficient Lithium‐Metal Anode Interface

Angewandte Chemie International Edition, 2021-02, Vol.60 (8), p.4215-4220

International ed. in English, 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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Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

Journal of computational chemistry, 2020-04, Vol.41 (9), p.922-939

2020

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The Chaotropic Effect as an Assembly Motif in Chemistry

Angewandte Chemie (International ed.), 2018-10, Vol.57 (43), p.13968-13981

International ed. in English, 2018

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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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The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

Expert opinion on drug discovery, 2015-05, Vol.10 (5), p.449-461

2015

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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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Tailoring Coordination in Conventional Ether‐Based Electrolytes for Reversible Magnesium‐Metal Anodes

Angewandte Chemie International Edition, 2022-07, Vol.61 (30), p.e202205187-n/a

International ed. in English, 2022

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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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Electrolyte Solvation Manipulation Enables Unprecedented Room‐Temperature Calcium‐Metal Batteries

Angewandte Chemie International Edition, 2020-07, Vol.59 (31), p.12689-12693

International ed. in English, 2020

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Dielectric continuum methods for quantum chemistry

Wiley interdisciplinary reviews. Computational molecular science, 2021-07, Vol.11 (4), p.e1519-n/a

Herbert, John M.

2021

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Effects of fluorinated solvents on electrolyte solvation structures and electrode/electrolyte interphases for lithium metal batteries

Proceedings of the National Academy of Sciences - PNAS, 2021-03, Vol.118 (9)

2021

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

Large‐Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia

Boosting Zinc Electrode Reversibility in Aqueous Electrolytes by Using Low‐Cost Antisolvents

Lithium Nitrate Regulated Sulfone Electrolytes for Lithium Metal Batteries

Electrolytes and Interphases in Potassium Ion Batteries

Solvation Structure Design for Aqueous Zn Metal Batteries

Identifying the Critical Anion–Cation Coordination to Regulate the Electric Double Layer for an Efficient Lithium‐Metal Anode Interface

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

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

The Chaotropic Effect as an Assembly Motif in Chemistry

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

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

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

Tailoring Coordination in Conventional Ether‐Based Electrolytes for Reversible Magnesium‐Metal Anodes

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

Electrolyte Solvation Manipulation Enables Unprecedented Room‐Temperature Calcium‐Metal Batteries

Dielectric continuum methods for quantum chemistry

Effects of fluorinated solvents on electrolyte solvation structures and electrode/electrolyte interphases for lithium metal batteries

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