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Journal of Chemical Theory and Computation
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April 13, 2026
Surface Adsorption at the Thermodynamic Limit Using Periodic DLPNO-MP2 Theory: A Study of CO on MgO at Dilute and Dense Coverages
Andrew Zhu, Poramas Komonvasee, Arman Nejad, et al.
The Journal of Physical Chemistry. A
|
May 22, 2007
Basis set limit CCSD(T) harmonic vibrational frequencies
David P Tew, Wim Klopper, Miriam Heckert, et al.
The Journal of Chemical Physics
|
December 2, 2020
The rotational spectrum of H<sub>2</sub>S⋯HI and an investigation by ab initio calculations of the origins of the observed doubling of rotational transitions in both H<sub>2</sub>S⋯HI and H<sub>2</sub>S⋯F<sub>2</sub>
Andrew P Suckley, David P Tew, Anthony C Legon
The Journal of Chemical Physics
|
December 2, 2025
DLPNO-MP2 for periodic systems. I. Periodic boundary conditions
Arman Nejad, Andrew Zhu, Kesha Sorathia, et al.
The Journal of Chemical Physics
|
November 7, 2012
An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo
George H Booth, Deidre Cleland, Ali Alavi, et al.
The Journal of Chemical Physics
|
December 3, 2008
Heat of formation of the HOSO2 radical from accurate quantum chemical calculations
Wim Klopper, David P Tew, Núria González-García, et al.
Faraday Discussions
|
September 20, 2018
Ab initio instanton rate theory made efficient using Gaussian process regression
Gabriel Laude, Danilo Calderini, David P Tew, et al.
Journal of Chemical Theory and Computation
|
January 26, 2019
Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins
Giovanni Li Manni, Daniel Kats, David P Tew, et al.
The Journal of Chemical Physics
|
December 2, 2025
DLPNO-MP2 for periodic systems. II. Megacell embedding
Andrew Zhu, Arman Nejad, Poramas Komonvasee, et al.
The Journal of Chemical Physics
|
May 10, 2020
Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPO
Sebastian Erfort, Martin Tschöpe, Guntram Rauhut, et al.
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of 10
Search research articles
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Showing results (41-50 of 98) with videos related to
Sort By:
Page
of 10
Journal of Chemical Theory and Computation
|
April 13, 2026
Surface Adsorption at the Thermodynamic Limit Using Periodic DLPNO-MP2 Theory: A Study of CO on MgO at Dilute and Dense Coverages
Andrew Zhu, Poramas Komonvasee, Arman Nejad, et al.
The Journal of Physical Chemistry. A
|
May 22, 2007
Basis set limit CCSD(T) harmonic vibrational frequencies
David P Tew, Wim Klopper, Miriam Heckert, et al.
The Journal of Chemical Physics
|
December 2, 2020
The rotational spectrum of H<sub>2</sub>S⋯HI and an investigation by ab initio calculations of the origins of the observed doubling of rotational transitions in both H<sub>2</sub>S⋯HI and H<sub>2</sub>S⋯F<sub>2</sub>
Andrew P Suckley, David P Tew, Anthony C Legon
The Journal of Chemical Physics
|
December 2, 2025
DLPNO-MP2 for periodic systems. I. Periodic boundary conditions
Arman Nejad, Andrew Zhu, Kesha Sorathia, et al.
The Journal of Chemical Physics
|
November 7, 2012
An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo
George H Booth, Deidre Cleland, Ali Alavi, et al.
The Journal of Chemical Physics
|
December 3, 2008
Heat of formation of the HOSO2 radical from accurate quantum chemical calculations
Wim Klopper, David P Tew, Núria González-García, et al.
Faraday Discussions
|
September 20, 2018
Ab initio instanton rate theory made efficient using Gaussian process regression
Gabriel Laude, Danilo Calderini, David P Tew, et al.
Journal of Chemical Theory and Computation
|
January 26, 2019
Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins
Giovanni Li Manni, Daniel Kats, David P Tew, et al.
The Journal of Chemical Physics
|
December 2, 2025
DLPNO-MP2 for periodic systems. II. Megacell embedding
Andrew Zhu, Arman Nejad, Poramas Komonvasee, et al.
The Journal of Chemical Physics
|
May 10, 2020
Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPO
Sebastian Erfort, Martin Tschöpe, Guntram Rauhut, et al.
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of 10