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Chemical Science
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March 19, 2019
How machine learning can assist the interpretation of <i>ab initio</i> molecular dynamics simulations and conceptual understanding of chemistry
Florian Häse, Ignacio Fdez Galván, Alán Aspuru-Guzik, et al.
Journal of Chemical Theory and Computation
|
April 25, 2017
Dynamical Insights into the Decomposition of 1,2-Dioxetane
Morgane Vacher, Anders Brakestad, Hans O Karlsson, et al.
Journal of Chemical Theory and Computation
|
May 7, 2020
Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging
Gerardo Raggi, Ignacio Fdez Galván, Christian L Ritterhoff, et al.
Journal of Chemical Theory and Computation
|
May 15, 2026
Spin-Adapted Restricted Open-Shell Hartree-Fock and Its Dynamic Correlation Extension
Maru Song, Luca Bonfirraro, Ignacio Fdez Galván, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
October 15, 2011
The chemistry of bioluminescence: an analysis of chemical functionalities
Isabelle Navizet, Ya-Jun Liu, Nicolas Ferré, et al.
The Journal of Chemical Physics
|
January 17, 2013
Communication: theoretical prediction of the structure and spectroscopic properties of the X̃ and à states of hydroxymethyl peroxy (HOCH2OO) radical
Mickael G Delcey, Roland Lindh, Roberto Linguerri, et al.
Angewandte Chemie (International Ed. in English)
|
July 8, 2008
Simple N[triple bond]UF3 and P[triple bond]UF3 molecules with triple bonds to uranium
Lester Andrews, Xuefeng Wang, Roland Lindh, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 22, 2016
Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings
Kjell Jorner, Ferran Feixas, Rabia Ayub, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?
Ling Yue, Daniel Roca-Sanjuán, Roland Lindh, et al.
The Journal of Chemical Physics
|
October 19, 2010
Basis set representation of the electron density at an atomic nucleus
Remigius Mastalerz, Per-Olof Widmark, Björn Olof Roos, et al.
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of 12
Search research articles
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Showing results (51-60 of 114) with videos related to
Sort By:
Page
of 12
Chemical Science
|
March 19, 2019
How machine learning can assist the interpretation of <i>ab initio</i> molecular dynamics simulations and conceptual understanding of chemistry
Florian Häse, Ignacio Fdez Galván, Alán Aspuru-Guzik, et al.
Journal of Chemical Theory and Computation
|
April 25, 2017
Dynamical Insights into the Decomposition of 1,2-Dioxetane
Morgane Vacher, Anders Brakestad, Hans O Karlsson, et al.
Journal of Chemical Theory and Computation
|
May 7, 2020
Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging
Gerardo Raggi, Ignacio Fdez Galván, Christian L Ritterhoff, et al.
Journal of Chemical Theory and Computation
|
May 15, 2026
Spin-Adapted Restricted Open-Shell Hartree-Fock and Its Dynamic Correlation Extension
Maru Song, Luca Bonfirraro, Ignacio Fdez Galván, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
October 15, 2011
The chemistry of bioluminescence: an analysis of chemical functionalities
Isabelle Navizet, Ya-Jun Liu, Nicolas Ferré, et al.
The Journal of Chemical Physics
|
January 17, 2013
Communication: theoretical prediction of the structure and spectroscopic properties of the X̃ and à states of hydroxymethyl peroxy (HOCH2OO) radical
Mickael G Delcey, Roland Lindh, Roberto Linguerri, et al.
Angewandte Chemie (International Ed. in English)
|
July 8, 2008
Simple N[triple bond]UF3 and P[triple bond]UF3 molecules with triple bonds to uranium
Lester Andrews, Xuefeng Wang, Roland Lindh, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 22, 2016
Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings
Kjell Jorner, Ferran Feixas, Rabia Ayub, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?
Ling Yue, Daniel Roca-Sanjuán, Roland Lindh, et al.
The Journal of Chemical Physics
|
October 19, 2010
Basis set representation of the electron density at an atomic nucleus
Remigius Mastalerz, Per-Olof Widmark, Björn Olof Roos, et al.
Page
of 12