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Efficient Sampling of Atomic Configurational Spaces

The journal of physical chemistry. B, 2010-08, Vol.114 (32), p.10502-10512

2010

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new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid-vapor interface of water

Journal of computational chemistry, 2008-04, Vol.29 (6), p.945-956

2008

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Morphology of Bile Salt Micelles as Studied by Computer Simulation Methods

Langmuir, 2007-11, Vol.23 (24), p.12322-12328

2007

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Molecular Aggregates in Aqueous Solutions of Bile Acid Salts. Molecular Dynamics Simulation Study

The journal of physical chemistry. B, 2007-08, Vol.111 (33), p.9886-9896

2007

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Counterion Binding in the Aqueous Solutions of Bile Acid Salts, as Studied by Computer Simulation Methods

Langmuir, 2008-10, Vol.24 (19), p.10729-10736

2008

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Properties of Free Surface of Water−Methanol Mixtures. Analysis of the Truly Interfacial Molecular Layer in Computer Simulation

The journal of physical chemistry. B, 2008-05, Vol.112 (17), p.5428-5438

2008

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Structure of the Liquid−Vapor Interface of Water−Acetonitrile Mixtures As Seen from Molecular Dynamics Simulations and Identification of Truly Interfacial Molecules Analysis

Journal of physical chemistry. C, 2009-10, Vol.113 (42), p.18173-18183

2009

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Molecular level properties of the free water surface and different organic liquid/water interfaces, as seen from ITIM analysis of computer simulation results

Journal of physics. Condensed matter, 2010-07, Vol.22 (28), p.284112-284112

2010

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Pressure–Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model Potentials

The journal of physical chemistry. B, 2020-07, Vol.124 (28), p.6015-6023

2020

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Thermodynamics and the potential energy landscape: case study of small water clusters

Physical chemistry chemical physics : PCCP, 2019-04, Vol.21 (14), p.7305-7312

2019

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Determining pressure-temperature phase diagrams of materials

Physical review. B, 2016-05, Vol.93 (17), Article 174108

2016

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Counterion and Surface Density Dependence of the Adsorption Layer of Ionic Surfactants at the Vapor−Aqueous Solution Interface: A Computer Simulation Study

The journal of physical chemistry. B, 2007-02, Vol.111 (7), p.1769-1774

2007

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Surface phase diagrams from nested sampling

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (18), p.13862-13874

2024

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Machine-learned interatomic potentials for alloys and alloy phase diagrams

npj computational materials, 2021-01, Vol.7 (1), p.1-9, Article 24

2021

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Nested sampling for materials

The European physical journal. B, Condensed matter physics, 2021-08, Vol.94 (8), Article 159

2021

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Free-Energy Profile of Small Solute Molecules at the Free Surfaces of Water and Ice, as Determined by Cavity Insertion Widom Calculations

Journal of physical chemistry. C, 2007-07, Vol.111 (26), p.9407-9416

2007

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Stability of the high-density Jagla liquid in 2D: sensitivity to parameterisation

Soft matter, 2022-07, Vol.18 (28), p.5261-527

2022

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A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles

The Journal of chemical physics, 2023-04, Vol.158 (13), p.134704-134704

2023

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Structural and thermodynamic properties of different phases of supercooled liquid water

The Journal of chemical physics, 2008-06, Vol.128 (24), p.244503-244503

2008

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Insight into Liquid Polymorphism from the Complex Phase Behavior of a Simple Model

Physical review letters, 2021-07, Vol.127 (1), p.1-015701, Article 015701

2021

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Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials

npj computational materials, 2023-07, Vol.9 (1), p.131-12, Article 131

2023

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Adsorption of Octyl Cyanide at the Free Water Surface as Studied by Monte Carlo Simulation

The journal of physical chemistry. B, 2007-05, Vol.111 (21), p.5885-5895

2007

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Not yet defect-free: the current landscape for women in computational materials research

npj computational materials, 2023-01, Vol.9 (1), p.98-98, Article 98

2023

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Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water-CCl4 system

Physical chemistry chemical physics : PCCP, 2008, Vol.10 (32), p.4754

2008

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Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4353-4359

2018

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Efficient Sampling of Atomic Configurational Spaces

new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid-vapor interface of water

Morphology of Bile Salt Micelles as Studied by Computer Simulation Methods

Molecular Aggregates in Aqueous Solutions of Bile Acid Salts. Molecular Dynamics Simulation Study

Counterion Binding in the Aqueous Solutions of Bile Acid Salts, as Studied by Computer Simulation Methods

Properties of Free Surface of Water−Methanol Mixtures. Analysis of the Truly Interfacial Molecular Layer in Computer Simulation

Structure of the Liquid−Vapor Interface of Water−Acetonitrile Mixtures As Seen from Molecular Dynamics Simulations and Identification of Truly Interfacial Molecules Analysis

Molecular level properties of the free water surface and different organic liquid/water interfaces, as seen from ITIM analysis of computer simulation results

Pressure–Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model Potentials

Thermodynamics and the potential energy landscape: case study of small water clusters

Determining pressure-temperature phase diagrams of materials

Counterion and Surface Density Dependence of the Adsorption Layer of Ionic Surfactants at the Vapor−Aqueous Solution Interface: A Computer Simulation Study

Surface phase diagrams from nested sampling

Machine-learned interatomic potentials for alloys and alloy phase diagrams

Nested sampling for materials

Free-Energy Profile of Small Solute Molecules at the Free Surfaces of Water and Ice, as Determined by Cavity Insertion Widom Calculations

Stability of the high-density Jagla liquid in 2D: sensitivity to parameterisation

A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles

Structural and thermodynamic properties of different phases of supercooled liquid water

Insight into Liquid Polymorphism from the Complex Phase Behavior of a Simple Model

Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials

Adsorption of Octyl Cyanide at the Free Water Surface as Studied by Monte Carlo Simulation

Not yet defect-free: the current landscape for women in computational materials research

Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water-CCl4 system

Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling

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