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The Journal of Chemical Physics
|
October 15, 2022
Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study
Gwangyoung Lee, Iuegyun Hong, Jeonghwan Ahn, et al.
Journal of Chemical Theory and Computation
|
September 26, 2017
Nature of Interlayer Binding and Stacking of sp-sp<sup>2</sup> Hybridized Carbon Layers: A Quantum Monte Carlo Study
Hyeondeok Shin, Jeongnim Kim, Hoonkyung Lee, et al.
Journal of Chemical Theory and Computation
|
April 5, 2018
Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes
Suhwan Song, Min-Cheol Kim, Eunji Sim, et al.
The Journal of Chemical Physics
|
April 16, 2022
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi, et al.
Journal of Chemical Theory and Computation
|
November 21, 2015
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
Anouar Benali, Luke Shulenburger, Nichols A Romero, et al.
The Journal of Physical Chemistry. A
|
April 17, 2020
Competition between Hückel's Rule and Jahn-Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study
Iuegyun Hong, Jeonghwan Ahn, Hyeondeok Shin, et al.
Journal of Chemical Theory and Computation
|
August 30, 2024
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction
Hyeondeok Shin, Kevin Gasperich, Tomas Rojas, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 24, 2016
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase
Anouar Benali, Luke Shulenburger, Jaron T Krogel, et al.
Scientific Data
|
September 24, 2025
Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br
Danish Khan, Anouar Benali, Scott Y H Kim, et al.
The Journal of Physical Chemistry. A
|
November 14, 2025
A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage
Amanda Dumi, Shiv Upadhyay, Hassan Harb, et al.
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Showing results (11-20 of 26) with videos related to
Sort By:
Page
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The Journal of Chemical Physics
|
October 15, 2022
Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study
Gwangyoung Lee, Iuegyun Hong, Jeonghwan Ahn, et al.
Journal of Chemical Theory and Computation
|
September 26, 2017
Nature of Interlayer Binding and Stacking of sp-sp<sup>2</sup> Hybridized Carbon Layers: A Quantum Monte Carlo Study
Hyeondeok Shin, Jeongnim Kim, Hoonkyung Lee, et al.
Journal of Chemical Theory and Computation
|
April 5, 2018
Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes
Suhwan Song, Min-Cheol Kim, Eunji Sim, et al.
The Journal of Chemical Physics
|
April 16, 2022
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi, et al.
Journal of Chemical Theory and Computation
|
November 21, 2015
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
Anouar Benali, Luke Shulenburger, Nichols A Romero, et al.
The Journal of Physical Chemistry. A
|
April 17, 2020
Competition between Hückel's Rule and Jahn-Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study
Iuegyun Hong, Jeonghwan Ahn, Hyeondeok Shin, et al.
Journal of Chemical Theory and Computation
|
August 30, 2024
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction
Hyeondeok Shin, Kevin Gasperich, Tomas Rojas, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 24, 2016
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase
Anouar Benali, Luke Shulenburger, Jaron T Krogel, et al.
Scientific Data
|
September 24, 2025
Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br
Danish Khan, Anouar Benali, Scott Y H Kim, et al.
The Journal of Physical Chemistry. A
|
November 14, 2025
A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage
Amanda Dumi, Shiv Upadhyay, Hassan Harb, et al.
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of 3