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Transfer learning using attentions across atomic systems with graph neural networks (TAAG)

The Journal of chemical physics, 2022-05, Vol.156 (18), p.184702-184702

2022

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Ions’ motion in water

The Journal of chemical physics, 2019-05, Vol.150 (19), p.190901-190901

2019

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Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

The Journal of chemical physics, 2013-07, Vol.139 (2), p.024705-024705

2013

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Impact of random alloy fluctuations on the electronic and optical properties of (Al,Ga)N quantum wells: Insights from tight-binding calculations

The Journal of chemical physics, 2022-12, Vol.157 (24), p.244705-244705

2022

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An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT

The Journal of chemical physics, 2019-03, Vol.150 (9), p.094703-094703

2019

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Perspective: Thermal and thermoelectric transport in molecular junctions

The Journal of chemical physics, 2017-03, Vol.146 (9)

2017

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Effect of the geometry of confining media on the stability and folding rate of α-helix proteins

The Journal of chemical physics, 2018-05, Vol.148 (19), p.194305-194305

2018

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The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function

The Journal of chemical physics, 2016-09, Vol.145 (12), p.124114-124114

2016

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Hydration structure of salt solutions from ab initio molecular dynamics

The Journal of chemical physics, 2013-01, Vol.138 (1), p.014501-014501

2013

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Calcium-hydrogen interactions for collisional excitation and charge transfer

The Journal of chemical physics, 2017-01, Vol.146 (1), p.014304-014304

2017

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Cross-examination of photoinitiated carrier and structural dynamics of black phosphorus at elevated fluences

The Journal of chemical physics, 2024-03, Vol.160 (12)

2024

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Deciphering the conformational preference and ionization dynamics of tetrahydrofuran: Insights from advanced spectroscopic techniques

The Journal of chemical physics, 2024-03, Vol.160 (11)

2024

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Fluorinated organic ammonium salt passivation for high-efficiency and stable inverted CsPbI2Br perovskite solar cells

The Journal of chemical physics, 2024-03, Vol.160 (9)

2024

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Non-equilibrium phenomena and kinetic pathways in self-assembled polyelectrolyte complexes

The Journal of chemical physics, 2018-10, Vol.149 (16), p.163330-163330

2018

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High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

The Journal of chemical physics, 2019-07, Vol.151 (3), p.034302-034302

2019

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Hardness and superconductivity in tetragonal LiB4 and NaB4

The Journal of chemical physics, 2023-12, Vol.159 (23)

2023

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Non-perturbative many-body treatment of molecular magnets

The Journal of chemical physics, 2023-06, Vol.158 (23)

2023

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Metal-free carbazole–thiophene photosensitizers designed for a dye-sensitized H2-evolving photocatalyst in Z-scheme water splitting

The Journal of chemical physics, 2024-01, Vol.160 (4)

2024

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Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol

The Journal of chemical physics, 2019-06, Vol.150 (23), p.234301-234301

2019

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Role of the Cohen–Fano interference in recoil-induced rotation

The Journal of chemical physics, 2023-03, Vol.158 (11), p.114304-114304

2023

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Differentiable but exact formulation of density-functional theory

The Journal of chemical physics, 2014-05, Vol.140 (18), p.18A518-18A518

2014

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Transport, geometrical, and topological properties of stealthy disordered hyperuniform two-phase systems

The Journal of chemical physics, 2016-12, Vol.145 (24), p.244109-244109

2016

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Consistent structures and interactions by density functional theory with small atomic orbital basis sets

The Journal of chemical physics, 2015-08, Vol.143 (5), p.054107-054107

2015

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CAS without SCF—Why to use CASCI and where to get the orbitals

The Journal of chemical physics, 2021-03, Vol.154 (9), p.090902-090902

2021

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Perspective: Kohn-Sham density functional theory descending a staircase

The Journal of chemical physics, 2016-10, Vol.145 (13), p.130901-130901

2016

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Transfer learning using attentions across atomic systems with graph neural networks (TAAG)

Ions’ motion in water

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

Impact of random alloy fluctuations on the electronic and optical properties of (Al,Ga)N quantum wells: Insights from tight-binding calculations

An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT

Perspective: Thermal and thermoelectric transport in molecular junctions

Effect of the geometry of confining media on the stability and folding rate of α-helix proteins

The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function

Hydration structure of salt solutions from ab initio molecular dynamics

Calcium-hydrogen interactions for collisional excitation and charge transfer

Cross-examination of photoinitiated carrier and structural dynamics of black phosphorus at elevated fluences

Deciphering the conformational preference and ionization dynamics of tetrahydrofuran: Insights from advanced spectroscopic techniques

Fluorinated organic ammonium salt passivation for high-efficiency and stable inverted CsPbI2Br perovskite solar cells

Non-equilibrium phenomena and kinetic pathways in self-assembled polyelectrolyte complexes

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

Hardness and superconductivity in tetragonal LiB4 and NaB4

Non-perturbative many-body treatment of molecular magnets

Metal-free carbazole–thiophene photosensitizers designed for a dye-sensitized H2-evolving photocatalyst in Z-scheme water splitting

Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol

Role of the Cohen–Fano interference in recoil-induced rotation

Differentiable but exact formulation of density-functional theory

Transport, geometrical, and topological properties of stealthy disordered hyperuniform two-phase systems

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

CAS without SCF—Why to use CASCI and where to get the orbitals

Perspective: Kohn-Sham density functional theory descending a staircase

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