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Cohesion energetics of carbon allotropes: quantum Monte Carlo study

The Journal of chemical physics, 2014-03, Vol.140 (11), p.114702-114702

2014

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Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

The Journal of chemical physics, 2020-11, Vol.153 (19), p.194113-194113

2020

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Giant Anisotropy of Gilbert Damping in Epitaxial CoFe Films

Physical review letters, 2019-03, Vol.122 (11), p.117203-117203, Article 117203

2019

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Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study

The Journal of chemical physics, 2022-10, Vol.157 (14), p.144703-144703

2022

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The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

The Journal of chemical physics, 2022-04, Vol.156 (14), p.144702-144702

2022

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Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo

ACS omega, 2021-09, Vol.6 (38), p.24630-24636

2021

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Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods

Physical review materials, 2021-02, Vol.5 (2), Article 024002

2021

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Nature of Interlayer Binding and Stacking of sp–sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5639-5646

2017

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Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo

Physical review materials, 2018-07, Vol.2 (7), Article 075001

2018

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Interlayer exchange coupling and local superfluidity in (4He)N around C20

Journal of the Korean Physical Society, 2012, 60(1), , pp.14-18

2012

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Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

The Journal of chemical physics, 2020-11, Vol.153 (19)

2020

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Reentrant Behavior in Orientational Ordering of Asymmetric Quadrupolar Quantum Rotors

Journal of the Korean Physical Society, 2009, 54(4), , pp.1582-1588

2009

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Structural Stability of Graphene-Supported Pt Layers: Diffusion Monte Carlo and Density Functional Theory Calculations

Journal of physical chemistry. C, 2023-09, Vol.127 (37), p.18630-18640

2023

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Competition between Hückel's Rule and Jahn-Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-05, Vol.124 (18), p.3636-3640

2020

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Adsorption of a single Pt atom on graphene: spin crossing between physisorbed triplet and chemisorbed singlet states

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (38), p.22147-22154

2021

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Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes

Journal of physical chemistry. C, 2018-07, Vol.122 (29), p.16683-16691

2018

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DFT+ and quantum Monte Carlo study of electronic and optical properties of AgNiO and AgNiCoO delafossite

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (8), p.6967-6976

2024

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The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

The Journal of chemical physics, 2022-04, Vol.156 (14)

2022

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Energetic Stability of Free-standing and Metal-Supported Borophenes: Quantum Monte Carlo and Density Functional Theory Calculations

Journal of physical chemistry. C, 2020-11, Vol.124 (44), p.24420-24428

2020

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Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions

The journal of physical chemistry letters, 2021-11, Vol.12 (45), p.10981-10986

2021

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Effects of 3He impurities on the superfluid response of the 4He monolayer on a C20 molecule

The Journal of chemical physics, 2013-02, Vol.138 (6), p.064307-064307

2013

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Adsorption of a single Pt atom on graphene: spin crossing between physisorbed triplet and chemisorbed singlet states

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (38)

2021

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Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions

The journal of physical chemistry letters, 2021-11, Vol.12 (45)

2021

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DFT+ U and quantum Monte Carlo study of electronic and optical properties of AgNiO 2 and AgNi 1- x Co x O 2 delafossite

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (8), p.6967-6976

2024

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DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1−xCoxO2 delafossite

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (8), p.6967-6976

2024

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Cohesion energetics of carbon allotropes: quantum Monte Carlo study

Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

Giant Anisotropy of Gilbert Damping in Epitaxial CoFe Films

Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo

Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods

Nature of Interlayer Binding and Stacking of sp–sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study

Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo

Interlayer exchange coupling and local superfluidity in (4He)N around C20

Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

Reentrant Behavior in Orientational Ordering of Asymmetric Quadrupolar Quantum Rotors

Structural Stability of Graphene-Supported Pt Layers: Diffusion Monte Carlo and Density Functional Theory Calculations

Competition between Hückel's Rule and Jahn-Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study

Adsorption of a single Pt atom on graphene: spin crossing between physisorbed triplet and chemisorbed singlet states

Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes

DFT+ and quantum Monte Carlo study of electronic and optical properties of AgNiO and AgNiCoO delafossite

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

Energetic Stability of Free-standing and Metal-Supported Borophenes: Quantum Monte Carlo and Density Functional Theory Calculations

Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions

Effects of 3He impurities on the superfluid response of the 4He monolayer on a C20 molecule

Adsorption of a single Pt atom on graphene: spin crossing between physisorbed triplet and chemisorbed singlet states

Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions

DFT+ U and quantum Monte Carlo study of electronic and optical properties of AgNiO 2 and AgNi 1- x Co x O 2 delafossite

DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1−xCoxO2 delafossite

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