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Physical Chemistry Chemical Physics : PCCP
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March 21, 2014
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
Mickaël G Delcey, Kristine Pierloot, Quan M Phung, et al.
The Journal of Chemical Physics
|
May 10, 2014
Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex
Mickaël G Delcey, Leon Freitag, Thomas Bondo Pedersen, et al.
Journal of Chemical Theory and Computation
|
November 28, 2015
Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
Jonas Boström, Mickaël G Delcey, Francesco Aquilante, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study
Daniel Roca-Sanjuán, Mickael G Delcey, Isabelle Navizet, et al.
Journal of Chemical Theory and Computation
|
March 3, 2020
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
WooSeok Jeong, Samuel J Stoneburner, Daniel King, et al.
Journal of Chemical Information and Modeling
|
December 23, 2022
Simulation Reveals the Chameleonic Behavior of Macrocycles
Daniel Sethio, Vasanthanathan Poongavanam, Ruisheng Xiong, et al.
Journal of Chemical Theory and Computation
|
November 24, 2015
Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study
Shu-Feng Chen, Isabelle Navizet, Daniel Roca-Sanjuán, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model
Samer Gozem, Mark Huntress, Igor Schapiro, et al.
Journal of Computational Chemistry
|
April 5, 2013
Attractive electron-electron interactions within robust local fitting approximations
Patrick Merlot, Thomas Kjærgaard, Trygve Helgaker, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Systematic Theoretical Investigation on the Light Emitter of Firefly
Shu-Feng Chen, Ya-Jun Liu, Isabelle Navizet, et al.
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of 12
Search research articles
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Showing results (71-80 of 114) with videos related to
Sort By:
Page
of 12
Physical Chemistry Chemical Physics : PCCP
|
March 21, 2014
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
Mickaël G Delcey, Kristine Pierloot, Quan M Phung, et al.
The Journal of Chemical Physics
|
May 10, 2014
Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex
Mickaël G Delcey, Leon Freitag, Thomas Bondo Pedersen, et al.
Journal of Chemical Theory and Computation
|
November 28, 2015
Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
Jonas Boström, Mickaël G Delcey, Francesco Aquilante, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study
Daniel Roca-Sanjuán, Mickael G Delcey, Isabelle Navizet, et al.
Journal of Chemical Theory and Computation
|
March 3, 2020
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
WooSeok Jeong, Samuel J Stoneburner, Daniel King, et al.
Journal of Chemical Information and Modeling
|
December 23, 2022
Simulation Reveals the Chameleonic Behavior of Macrocycles
Daniel Sethio, Vasanthanathan Poongavanam, Ruisheng Xiong, et al.
Journal of Chemical Theory and Computation
|
November 24, 2015
Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study
Shu-Feng Chen, Isabelle Navizet, Daniel Roca-Sanjuán, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model
Samer Gozem, Mark Huntress, Igor Schapiro, et al.
Journal of Computational Chemistry
|
April 5, 2013
Attractive electron-electron interactions within robust local fitting approximations
Patrick Merlot, Thomas Kjærgaard, Trygve Helgaker, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Systematic Theoretical Investigation on the Light Emitter of Firefly
Shu-Feng Chen, Ya-Jun Liu, Isabelle Navizet, et al.
Page
of 12