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Inorganic Chemistry
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October 30, 2012
Zero-field splitting in a series of structurally related mononuclear Ni(II)-bispidine complexes
Mihail Atanasov, Peter Comba, Stefan Helmle, et al.
Journal of the American Chemical Society
|
October 18, 2012
ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase
Tomislav Argirević, Christoph Riplinger, JoAnne Stubbe, et al.
Journal of Chemical Theory and Computation
|
October 20, 2023
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT
Hagen Neugebauer, Peter Pinski, Stefan Grimme, et al.
ACS Central Science
|
June 29, 2026
Local Energy Decomposition of Intramolecular Interactions: The CovaLED Approach and Its Application to Molecular Recognition in Biomolecular Assemblies
Martina Colucci, Christoph Riplinger, Ahmet Altun, et al.
Journal of Chemical Theory and Computation
|
June 9, 2018
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory
Giovanni Bistoni, Iakov Polyak, Manuel Sparta, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics
Frank Neese, Tobias Schwabe, Simone Kossmann, et al.
The Journal of Chemical Physics
|
April 23, 2022
Theoretical analysis of the long-distance limit of NMR chemical shieldings
Lucas Lang, Enrico Ravera, Giacomo Parigi, et al.
Journal of Chemical Theory and Computation
|
July 1, 2026
Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems"
Zhigang Ni, Yang Guo, Frank Neese, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 28, 2009
How to build molecules with large magnetic anisotropy
Jordi Cirera, Eliseo Ruiz, Santiago Alvarez, et al.
The Journal of Chemical Physics
|
February 25, 2012
Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems
Lee M J Huntington, Andreas Hansen, Frank Neese, et al.
Page
of 56
Search research articles
Search
Showing results (251-260 of 560) with videos related to
Sort By:
Page
of 56
Inorganic Chemistry
|
October 30, 2012
Zero-field splitting in a series of structurally related mononuclear Ni(II)-bispidine complexes
Mihail Atanasov, Peter Comba, Stefan Helmle, et al.
Journal of the American Chemical Society
|
October 18, 2012
ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase
Tomislav Argirević, Christoph Riplinger, JoAnne Stubbe, et al.
Journal of Chemical Theory and Computation
|
October 20, 2023
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT
Hagen Neugebauer, Peter Pinski, Stefan Grimme, et al.
ACS Central Science
|
June 29, 2026
Local Energy Decomposition of Intramolecular Interactions: The CovaLED Approach and Its Application to Molecular Recognition in Biomolecular Assemblies
Martina Colucci, Christoph Riplinger, Ahmet Altun, et al.
Journal of Chemical Theory and Computation
|
June 9, 2018
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory
Giovanni Bistoni, Iakov Polyak, Manuel Sparta, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics
Frank Neese, Tobias Schwabe, Simone Kossmann, et al.
The Journal of Chemical Physics
|
April 23, 2022
Theoretical analysis of the long-distance limit of NMR chemical shieldings
Lucas Lang, Enrico Ravera, Giacomo Parigi, et al.
Journal of Chemical Theory and Computation
|
July 1, 2026
Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems"
Zhigang Ni, Yang Guo, Frank Neese, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 28, 2009
How to build molecules with large magnetic anisotropy
Jordi Cirera, Eliseo Ruiz, Santiago Alvarez, et al.
The Journal of Chemical Physics
|
February 25, 2012
Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems
Lee M J Huntington, Andreas Hansen, Frank Neese, et al.
Page
of 56