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Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures

Journal of computer-aided molecular design, 2022-02, Vol.36 (2), p.101-116

2022

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Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water

Journal of statistical physics, 2020-09, Vol.180 (1-6), p.721-738

2020

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Employing Abraham and Hansen Parameters for Solubility Prediction of Ketoconazole in Binary Solvents at Various Temperatures

Journal of solution chemistry, 2022-09, Vol.51 (9), p.1000-1019

2022

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Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations

Journal of computer-aided molecular design, 2020-04, Vol.34 (4), p.443-451

2020

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Regulating the electrolyte solvation structure by weakening the solvating power of solvents for stable lithium metal batteries

Science China. Chemistry, 2023-12, Vol.66 (12), p.3620-3627

2023

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Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model

Journal of computer-aided molecular design, 2021-07, Vol.35 (7), p.803-811

2021

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The Influence of Distant Boundaries on the Solvation of Charged Particles

Journal of statistical physics, 2019-05, Vol.175 (3-4), p.743-763

2019

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Preferential Ion Microsolvation in Mixed-Modifier Environments Observed Using Differential Mobility Spectrometry

Journal of the American Society for Mass Spectrometry, 2019-11, Vol.30 (11), p.2222-2227

2019

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Solvation energies of the ferrous ion in water and in ammonia at various temperatures

Journal of molecular modeling, 2024-02, Vol.30 (2), p.52-52, Article 52

2024

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Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme

European biophysics journal, 2022-04, Vol.51 (3), p.265-282

2022

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Towards a converged strategy for including microsolvation in reaction mechanism calculations

Journal of computer-aided molecular design, 2021-04, Vol.35 (4), p.473-492

2021

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Solubility and Preferential Solvation of Pyrazinamide in Some Aqueous-Cosolvent Mixtures at 298.15 K

International journal of thermophysics, 2024-03, Vol.45 (3), Article 39

2024

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Impact of unsolvated lithium salt concentration on the ions transport pathway in polymer electrolyte (LiTFSI-PEO): empirical mathematical model to predict the ionic conductivity

Journal of applied electrochemistry, 2023-10, Vol.53 (10), p.1939-1951

2023

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Characterization of Retention Mechanisms in Mixed-Mode HPLC with a Bimodal Reversed-Phase/Cation-Exchange Stationary Phase

Chromatographia, 2018-03, Vol.81 (3), p.387-399

2018

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Solvation chemistry of electrolytes for stable anodes of lithium metal batteries

Nano research, 2023-06, Vol.16 (6), p.8072-8081

2023

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Mathematical Proofs for the Molecular Meaning of the Liberation Energy Terms in the Solvation Thermodynamics

Journal of solution chemistry, 2023-08, Vol.52 (8), p.940-950

Raposo, Diego

2023

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Random Forest Algorithm-Based Prediction of Solvation Gibbs Energies

Journal of solution chemistry, 2023-04, Vol.52 (4), p.487-498

2023

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Characterization of Novel Polymer-Based Pyridine Stationary Phases for Supercritical Fluid Chromatography

Chromatographia, 2019-01, Vol.82 (1), p.143-152

2019

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Regulation of aqueous electrolyte interface via electrolyte strategies for uniform zinc deposition

Nano research, 2024-10, Vol.17 (10), p.8678-8693

2024

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Theoretical prediction for redox potentials of oxygen-centered organic anions in aprotic solvents

Theoretical chemistry accounts, 2023-07, Vol.142 (7), Article 62

2023

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Solvatochromism, Preferential Solvation and Multiparametric Approach to the Spectral Shift of Methyl Orange in Aqueous Cosolvent Mixtures

Journal of fluorescence, 2024-03, Vol.34 (2), p.675-689

2024

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Regulating the Solvation Structure of Li+ Enables Chemical Prelithiation of Silicon-Based Anodes Toward High-Energy Lithium-Ion Batteries

Nano-micro letters, 2023-12, Vol.15 (1), p.107-107, Article 107

2023

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Stabilization of Zn anodes via a butanediol additive

Journal of solid state electrochemistry, 2024-02, Vol.28 (2), p.507-515

Chen, Lezi

2024

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Lamellar quasi-solid electrolyte with nanoconfined deep eutectic solvent for high-performance lithium battery

Nano research, 2024-07, Vol.17 (7), p.6176-6183

2024

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Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation

Journal of computer-aided molecular design, 2022-11, Vol.36 (11), p.805-824

Göller, Andreas H.

2022

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Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures

Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water

Employing Abraham and Hansen Parameters for Solubility Prediction of Ketoconazole in Binary Solvents at Various Temperatures

Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations

Regulating the electrolyte solvation structure by weakening the solvating power of solvents for stable lithium metal batteries

Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model

The Influence of Distant Boundaries on the Solvation of Charged Particles

Preferential Ion Microsolvation in Mixed-Modifier Environments Observed Using Differential Mobility Spectrometry

Solvation energies of the ferrous ion in water and in ammonia at various temperatures

Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme

Towards a converged strategy for including microsolvation in reaction mechanism calculations

Solubility and Preferential Solvation of Pyrazinamide in Some Aqueous-Cosolvent Mixtures at 298.15 K

Impact of unsolvated lithium salt concentration on the ions transport pathway in polymer electrolyte (LiTFSI-PEO): empirical mathematical model to predict the ionic conductivity

Characterization of Retention Mechanisms in Mixed-Mode HPLC with a Bimodal Reversed-Phase/Cation-Exchange Stationary Phase

Solvation chemistry of electrolytes for stable anodes of lithium metal batteries

Mathematical Proofs for the Molecular Meaning of the Liberation Energy Terms in the Solvation Thermodynamics

Random Forest Algorithm-Based Prediction of Solvation Gibbs Energies

Characterization of Novel Polymer-Based Pyridine Stationary Phases for Supercritical Fluid Chromatography

Regulation of aqueous electrolyte interface via electrolyte strategies for uniform zinc deposition

Theoretical prediction for redox potentials of oxygen-centered organic anions in aprotic solvents

Solvatochromism, Preferential Solvation and Multiparametric Approach to the Spectral Shift of Methyl Orange in Aqueous Cosolvent Mixtures

Regulating the Solvation Structure of Li+ Enables Chemical Prelithiation of Silicon-Based Anodes Toward High-Energy Lithium-Ion Batteries

Stabilization of Zn anodes via a butanediol additive

Lamellar quasi-solid electrolyte with nanoconfined deep eutectic solvent for high-performance lithium battery

Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation

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