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Frank Neese

Showing results (131-140 of 560) with videos related to

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Journal of Chemical Theory and Computation|August 2, 2018
Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal ComplexesSaurabh Kumar Singh, Mihail Atanasov, Frank Neese
The Journal of Chemical Physics|December 14, 2011
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitalsAndreas Hansen, Dimitrios G Liakos, Frank Neese
The Journal of Chemical Physics|August 10, 2014
Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simpleFabijan Pavošević, Frank Neese, Edward F Valeev
The Journal of Chemical Physics|September 6, 2020
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atomsAshutosh Kumar, Frank Neese, Edward F Valeev
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 4, 2016
Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster StudyGiovanni Bistoni, Alexander A Auer, Frank Neese
Journal of Chemical Theory and Computation|November 20, 2025
Evaluation of Approximate Fourth-Order N-Electron Valence Perturbation Theory (NEVPT4(SD)) for the Excited States of Organic MoleculesEmily M Kempfer, Kantharuban Sivalingam, Frank Neese
Chemical Science|June 24, 2021
Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexesAbhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Dalton Transactions (Cambridge, England : 2003)|April 15, 2011
Magnetic circular dichroism spectroscopy on the Cr₈ antiferromagnetic ringJoris van Slageren, Stergios Piligkos, Frank Neese
Inorganic Chemistry|April 7, 2016
Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol DioxygenasesGemma J Christian, Frank Neese, Shengfa Ye
Journal of Chemical Theory and Computation|April 12, 2016
Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital ApproachesMiho Isegawa, Frank Neese, Dimitrios A Pantazis
Pageof 56

Showing results (131-140 of 560) with videos related to

Sort By:
Pageof 56
Journal of Chemical Theory and Computation|August 2, 2018
Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal ComplexesSaurabh Kumar Singh, Mihail Atanasov, Frank Neese
The Journal of Chemical Physics|December 14, 2011
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitalsAndreas Hansen, Dimitrios G Liakos, Frank Neese
The Journal of Chemical Physics|August 10, 2014
Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simpleFabijan Pavošević, Frank Neese, Edward F Valeev
The Journal of Chemical Physics|September 6, 2020
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atomsAshutosh Kumar, Frank Neese, Edward F Valeev
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 4, 2016
Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster StudyGiovanni Bistoni, Alexander A Auer, Frank Neese
Journal of Chemical Theory and Computation|November 20, 2025
Evaluation of Approximate Fourth-Order N-Electron Valence Perturbation Theory (NEVPT4(SD)) for the Excited States of Organic MoleculesEmily M Kempfer, Kantharuban Sivalingam, Frank Neese
Chemical Science|June 24, 2021
Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexesAbhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Dalton Transactions (Cambridge, England : 2003)|April 15, 2011
Magnetic circular dichroism spectroscopy on the Cr₈ antiferromagnetic ringJoris van Slageren, Stergios Piligkos, Frank Neese
Inorganic Chemistry|April 7, 2016
Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol DioxygenasesGemma J Christian, Frank Neese, Shengfa Ye
Journal of Chemical Theory and Computation|April 12, 2016
Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital ApproachesMiho Isegawa, Frank Neese, Dimitrios A Pantazis
Pageof 56