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The Journal of Chemical Physics
|
April 10, 2020
The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis
Anna Kristina Schnack-Petersen, Mats Simmermacher, Elke Fasshauer, et al.
Journal of Chemical Theory and Computation
|
June 30, 2025
Critical Limitations in Quantum-Selected Configuration Interaction Methods
Peter Reinholdt, Karl Michael Ziems, Erik Rosendahl Kjellgren, et al.
The Journal of Chemical Physics
|
October 2, 2025
Redundant parameter dependencies in conventional and quantum linear response and equation of motion theory for unitary parameterized wave functions
Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, et al.
Journal of Computational Chemistry
|
May 24, 2012
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study
Hanna Kjaer, Monia R Nielsen, Gabriel I Pagola, et al.
Magnetic Resonance in Chemistry : MRC
|
April 16, 2021
Azo-hydrazone molecular switches: Synthesis and NMR conformational investigation
Atanas Kurutos, Fadhil S Kamounah, Georgi M Dobrikov, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
January 19, 2021
A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution
Marcelo Hidalgo Cardenuto, Henrique M Cezar, Kurt V Mikkelsen, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
November 20, 2018
Computational Prediction of <sup>1</sup> H and <sup>13</sup> C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation
Evanildo G Lacerda, Fadhil S Kamounah, Kaline Coutinho, et al.
Journal of Computational Chemistry
|
December 6, 2018
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants
Anna Kristina Schnack-Petersen, Pi A B Haase, Rasmus Faber, et al.
International Journal of Molecular Sciences
|
February 25, 2023
A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for <i>N,N,N',N'</i>-Tetrasubstituted <i>p</i>-Phenylenediamine Radical Cations
Ronan Gleeson, Cecilie L Andersen, Peter Rapta, et al.
Journal of Chemical Theory and Computation
|
August 6, 2024
Reduced Density Matrix Formulation of Quantum Linear Response
Theo Juncker von Buchwald, Karl Michael Ziems, Erik Rosendahl Kjellgren, et al.
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Search research articles
Search
Showing results (91-100 of 120) with videos related to
Sort By:
Page
of 12
The Journal of Chemical Physics
|
April 10, 2020
The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis
Anna Kristina Schnack-Petersen, Mats Simmermacher, Elke Fasshauer, et al.
Journal of Chemical Theory and Computation
|
June 30, 2025
Critical Limitations in Quantum-Selected Configuration Interaction Methods
Peter Reinholdt, Karl Michael Ziems, Erik Rosendahl Kjellgren, et al.
The Journal of Chemical Physics
|
October 2, 2025
Redundant parameter dependencies in conventional and quantum linear response and equation of motion theory for unitary parameterized wave functions
Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, et al.
Journal of Computational Chemistry
|
May 24, 2012
Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study
Hanna Kjaer, Monia R Nielsen, Gabriel I Pagola, et al.
Magnetic Resonance in Chemistry : MRC
|
April 16, 2021
Azo-hydrazone molecular switches: Synthesis and NMR conformational investigation
Atanas Kurutos, Fadhil S Kamounah, Georgi M Dobrikov, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
January 19, 2021
A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution
Marcelo Hidalgo Cardenuto, Henrique M Cezar, Kurt V Mikkelsen, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
November 20, 2018
Computational Prediction of <sup>1</sup> H and <sup>13</sup> C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation
Evanildo G Lacerda, Fadhil S Kamounah, Kaline Coutinho, et al.
Journal of Computational Chemistry
|
December 6, 2018
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants
Anna Kristina Schnack-Petersen, Pi A B Haase, Rasmus Faber, et al.
International Journal of Molecular Sciences
|
February 25, 2023
A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for <i>N,N,N',N'</i>-Tetrasubstituted <i>p</i>-Phenylenediamine Radical Cations
Ronan Gleeson, Cecilie L Andersen, Peter Rapta, et al.
Journal of Chemical Theory and Computation
|
August 6, 2024
Reduced Density Matrix Formulation of Quantum Linear Response
Theo Juncker von Buchwald, Karl Michael Ziems, Erik Rosendahl Kjellgren, et al.
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