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Chemical Reviews
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December 30, 2011
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
Péter G Szalay, Thomas Müller, Gergely Gidofalvi, et al.
The Journal of Chemical Physics
|
July 23, 2004
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene
Michal Dallos, Hans Lischka, Ron Shepard, et al.
The Journal of Chemical Physics
|
July 23, 2004
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism
Hans Lischka, Michal Dallos, Péter G Szalay, et al.
The Journal of Chemical Physics
|
September 16, 2004
Ab initio study of AmCl(+): f-f spectroscopy and chemical binding
Jeffrey L Tilson, Conrad Naleway, Michael Seth, et al.
Angewandte Chemie (International Ed. in English)
|
January 29, 2013
The multiradical character of one- and two-dimensional graphene nanoribbons
Felix Plasser, Hasan Pašalić, Martin H Gerzabek, et al.
The Journal of Physical Chemistry. A
|
October 18, 2023
Quantification of the Ionic Character of Multiconfigurational Wave Functions: The <i>Q</i><sub>a</sub><sup>t</sup> Diagnostic
Silmar A do Monte, Rene F K Spada, Rodolpho L R Alves, et al.
Chemical Science
|
June 1, 2026
Accurate energies for ππ* excited states <i>via</i> exchange scaling: the XS-CASSCF method
Rene F K Spada, Rodolpho L R Alves, Sayan Ghosh, et al.
Journal of Chemical Theory and Computation
|
May 4, 2026
Low-Lying Excited States of Linear All-<i>Trans</i> Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction
Julio C V Chagas, Luan G F Dos Santos, Silmar A do Monte, et al.
Nature Communications
|
November 24, 2022
Observation of site-selective chemical bond changes via ultrafast chemical shifts
Andre Al-Haddad, Solène Oberli, Jesús González-Vázquez, et al.
Journal of Chemical Theory and Computation
|
September 28, 2023
A Perspective on Sustainable Computational Chemistry Software Development and Integration
Rosa Di Felice, Maricris L Mayes, Ryan M Richard, et al.
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Search research articles
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Showing results (11-20 of 23) with videos related to
Sort By:
Page
of 3
Chemical Reviews
|
December 30, 2011
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
Péter G Szalay, Thomas Müller, Gergely Gidofalvi, et al.
The Journal of Chemical Physics
|
July 23, 2004
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene
Michal Dallos, Hans Lischka, Ron Shepard, et al.
The Journal of Chemical Physics
|
July 23, 2004
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism
Hans Lischka, Michal Dallos, Péter G Szalay, et al.
The Journal of Chemical Physics
|
September 16, 2004
Ab initio study of AmCl(+): f-f spectroscopy and chemical binding
Jeffrey L Tilson, Conrad Naleway, Michael Seth, et al.
Angewandte Chemie (International Ed. in English)
|
January 29, 2013
The multiradical character of one- and two-dimensional graphene nanoribbons
Felix Plasser, Hasan Pašalić, Martin H Gerzabek, et al.
The Journal of Physical Chemistry. A
|
October 18, 2023
Quantification of the Ionic Character of Multiconfigurational Wave Functions: The <i>Q</i><sub>a</sub><sup>t</sup> Diagnostic
Silmar A do Monte, Rene F K Spada, Rodolpho L R Alves, et al.
Chemical Science
|
June 1, 2026
Accurate energies for ππ* excited states <i>via</i> exchange scaling: the XS-CASSCF method
Rene F K Spada, Rodolpho L R Alves, Sayan Ghosh, et al.
Journal of Chemical Theory and Computation
|
May 4, 2026
Low-Lying Excited States of Linear All-<i>Trans</i> Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction
Julio C V Chagas, Luan G F Dos Santos, Silmar A do Monte, et al.
Nature Communications
|
November 24, 2022
Observation of site-selective chemical bond changes via ultrafast chemical shifts
Andre Al-Haddad, Solène Oberli, Jesús González-Vázquez, et al.
Journal of Chemical Theory and Computation
|
September 28, 2023
A Perspective on Sustainable Computational Chemistry Software Development and Integration
Rosa Di Felice, Maricris L Mayes, Ryan M Richard, et al.
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of 3