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Interaction between water and carbon nanostructures: How good are current density functional approximations?

The Journal of chemical physics, 2019-10, Vol.151 (16), p.164702-164702

2019

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Fast and accurate quantum Monte Carlo for molecular crystals

Proceedings of the National Academy of Sciences - PNAS, 2018-02, Vol.115 (8), p.1724-1729

2018

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Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

The journal of physical chemistry letters, 2019-02, Vol.10 (3), p.358-368

2019

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Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Journal of chemical theory and computation, 2024-06, Vol.20 (11), p.4591-4604

2024

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Interactions between large molecules pose a puzzle for reference quantum mechanical methods

Nature communications, 2021-06, Vol.12 (1), p.3927-3927, Article 3927

2021

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TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204121-204121

2020

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Ice formation on kaolinite: Insights from molecular dynamics simulations

The Journal of chemical physics, 2016-12, Vol.145 (21), p.211927-211927

2016

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Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz

Journal of chemical theory and computation, 2014-03, Vol.10 (3), p.1048-1061

2014

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Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.992-1005

2015

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Small- and Large-Scale Conformational Changes of Adenylate Kinase: A Molecular Dynamics Study of the Subdomain Motion and Mechanics

Biophysical journal, 2008-12, Vol.95 (12), p.5901-5912

2008

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Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4204-4215

2012

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The first-principles phase diagram of monolayer nanoconfined water

Nature (London), 2022-09, Vol.609 (7927), p.512-516

2022

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Comparing interfacial dynamics in protein-protein complexes: an elastic network approach

BMC structural biology, 2010-08, Vol.10 (1), p.26-26, Article 26

2010

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Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

Chemical reviews, 2016-06, Vol.116 (12), p.7078-7116

2016

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Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-07, Vol.127 (28), p.5823-5832

2023

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DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

The Journal of chemical physics, 2022-10, Vol.157 (13)

2022

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A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

The Journal of chemical physics, 2019-10, Vol.151 (13), p.134105-134105

2019

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DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

The Journal of chemical physics, 2022-10, Vol.157 (13), p.134701-134701

2022

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Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics

Physical review letters, 2020-09, Vol.125 (10), p.1

2020

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How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Physical review letters, 2024-07, Vol.133 (4), p.046401, Article 046401

2024

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Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

The Journal of chemical physics, 2023-11, Vol.159 (20)

2023

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General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

The Journal of chemical physics, 2022-03, Vol.156 (12), p.124704-124704

2022

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Defect-Dependent Corrugation in Graphene

Nano letters, 2021-10, Vol.21 (19), p.8143-8150

2021

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Finite-temperature electronic simulations without the Born-Oppenheimer constraint

The Journal of chemical physics, 2012-10, Vol.137 (13), p.134112-134112

2012

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QUADRatlas: the RNA G-quadruplex and RG4-binding proteins database

Nucleic acids research, 2023-01, Vol.51 (D1), p.D240-D247

2023

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Interaction between water and carbon nanostructures: How good are current density functional approximations?

Fast and accurate quantum Monte Carlo for molecular crystals

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Interactions between large molecules pose a puzzle for reference quantum mechanical methods

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

Ice formation on kaolinite: Insights from molecular dynamics simulations

Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

Small- and Large-Scale Conformational Changes of Adenylate Kinase: A Molecular Dynamics Study of the Subdomain Motion and Mechanics

Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

The first-principles phase diagram of monolayer nanoconfined water

Comparing interfacial dynamics in protein-protein complexes: an elastic network approach

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules

DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

Defect-Dependent Corrugation in Graphene

Finite-temperature electronic simulations without the Born-Oppenheimer constraint

QUADRatlas: the RNA G-quadruplex and RG4-binding proteins database

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