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A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization

The Journal of chemical physics, 2020-08, Vol.153 (5), p.050901-050901

2020

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Lipid hydration and mobility: An interplay between fluorescence solvent relaxation experiments and molecular dynamics simulations

Biochimie, 2012-01, Vol.94 (1), p.26-32

2012

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Experiments and Simulations of Ion-Enhanced Interfacial Chemistry on Aqueous NaCl Aerosols

Science (American Association for the Advancement of Science), 2000-04, Vol.288 (5464), p.301-306

2000

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Specific Ion Effects at the Air/Water Interface

Chemical reviews, 2006-04, Vol.106 (4), p.1259-1281

2006

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Polarizability and aqueous solvation of the sulfate dianion

Chemical physics letters, 2003-01, Vol.367 (5), p.704-710

2003

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Internal structure, hygroscopic and reactive properties of mixed sodium methanesulfonate-sodium chloride particles

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (25), p.11846-11857

2011

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Ultrafast far-infrared dynamics probed by terahertz pulses: a frequency domain approach. I. Model systems

The Journal of chemical physics, 2005-03, Vol.122 (10), p.104503-104503

2005

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Ions at the Air/Water Interface

The journal of physical chemistry. B, 2002-06, Vol.106 (25), p.6361-6373

2002

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Brine rejection from freezing salt solutions: A molecular dynamics study

Physical review letters, 2005-09, Vol.95 (14), p.148501.1-148501.4, Article 148501

2005

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Ultrafast far-infrared dynamics probed by terahertz pulses: a frequency-domain approach. II. Applications

The Journal of chemical physics, 2005-03, Vol.122 (10), p.104504-104504

2005

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Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry

The journal of physical chemistry. B, 2001-11, Vol.105 (43), p.10468-10472

2001

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Unified Molecular Picture of the Surfaces of Aqueous Acid, Base, and Salt Solutions

The journal of physical chemistry. B, 2005-04, Vol.109 (16), p.7617-7623

2005

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Enhanced Concentration of Polarizable Anions at the Liquid Water Surface: SHG Spectroscopy and MD Simulations of Sodium Thiocyanide

The journal of physical chemistry. B, 2005-06, Vol.109 (21), p.10915-10921

2005

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Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface

The journal of physical chemistry. B, 2011-11, Vol.115 (43), p.12521-12526

2011

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Air−Liquid Interfaces of Aqueous Solutions Containing Ammonium and Sulfate: Spectroscopic and Molecular Dynamics Studies

The journal of physical chemistry. B, 2005-05, Vol.109 (18), p.8861-8872

2005

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Specific Ion Effects at Protein Surfaces: A Molecular Dynamics Study of Bovine Pancreatic Trypsin Inhibitor and Horseradish Peroxidase in Selected Salt Solutions

The journal of physical chemistry. B, 2006-04, Vol.110 (13), p.7036-7043

2006

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How Many Waters Are Necessary To Dissolve a Rock Salt Molecule?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-01, Vol.104 (1), p.145-148

Jungwirth, Pavel

2000

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Propensity of soft ions for the air/water interface

Current opinion in colloid & interface science, 2004-08, Vol.9 (1), p.67-73

2004

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Introduction: Structure and Chemistry at Aqueous Interfaces

Chemical reviews, 2006-04, Vol.106 (4), p.1137-1139

2006

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Excited States of Iodide Anions in Water: A Comparison of the Electronic Structure in Clusters and in Bulk Solution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-02, Vol.106 (7), p.1286-1298

2002

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Structure and Vibrational Spectroscopy of Salt Water/Air Interfaces: Predictions from Classical Molecular Dynamics Simulations

The journal of physical chemistry. B, 2005-04, Vol.109 (16), p.7934-7940

2005

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Chloride Anion on Aqueous Clusters, at the Air−Water Interface, and in Liquid Water: Solvent Effects on Cl- Polarizability

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-01, Vol.106 (2), p.379-383

2002

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Electron Binding Energies of Aqueous Alkali and Halide Ions: EUV Photoelectron Spectroscopy of Liquid Solutions and Combined Ab Initio and Molecular Dynamics Calculations

Journal of the American Chemical Society, 2005-05, Vol.127 (19), p.7203-7214

2005

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Calculation of the photodetachment cross sections of the HCN- and HNC- dipole-bound anions as described by a one-electron Drude model

The Journal of chemical physics, 2004-07, Vol.121 (4), p.1824-1829

2004

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Polarizability of the nitrate anion and its solvation at the air/water interface

Physical chemistry chemical physics : PCCP, 2003-01, Vol.5 (17), p.3752-3757

2003

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A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization

Lipid hydration and mobility: An interplay between fluorescence solvent relaxation experiments and molecular dynamics simulations

Experiments and Simulations of Ion-Enhanced Interfacial Chemistry on Aqueous NaCl Aerosols

Specific Ion Effects at the Air/Water Interface

Polarizability and aqueous solvation of the sulfate dianion

Internal structure, hygroscopic and reactive properties of mixed sodium methanesulfonate-sodium chloride particles

Ultrafast far-infrared dynamics probed by terahertz pulses: a frequency domain approach. I. Model systems

Ions at the Air/Water Interface

Brine rejection from freezing salt solutions: A molecular dynamics study

Ultrafast far-infrared dynamics probed by terahertz pulses: a frequency-domain approach. II. Applications

Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry

Unified Molecular Picture of the Surfaces of Aqueous Acid, Base, and Salt Solutions

Enhanced Concentration of Polarizable Anions at the Liquid Water Surface: SHG Spectroscopy and MD Simulations of Sodium Thiocyanide

Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface

Air−Liquid Interfaces of Aqueous Solutions Containing Ammonium and Sulfate: Spectroscopic and Molecular Dynamics Studies

Specific Ion Effects at Protein Surfaces: A Molecular Dynamics Study of Bovine Pancreatic Trypsin Inhibitor and Horseradish Peroxidase in Selected Salt Solutions

How Many Waters Are Necessary To Dissolve a Rock Salt Molecule?

Propensity of soft ions for the air/water interface

Introduction: Structure and Chemistry at Aqueous Interfaces

Excited States of Iodide Anions in Water: A Comparison of the Electronic Structure in Clusters and in Bulk Solution

Structure and Vibrational Spectroscopy of Salt Water/Air Interfaces: Predictions from Classical Molecular Dynamics Simulations

Chloride Anion on Aqueous Clusters, at the Air−Water Interface, and in Liquid Water: Solvent Effects on Cl- Polarizability

Electron Binding Energies of Aqueous Alkali and Halide Ions: EUV Photoelectron Spectroscopy of Liquid Solutions and Combined Ab Initio and Molecular Dynamics Calculations

Calculation of the photodetachment cross sections of the HCN- and HNC- dipole-bound anions as described by a one-electron Drude model

Polarizability of the nitrate anion and its solvation at the air/water interface

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