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The Journal of Organic Chemistry
|
November 17, 2012
Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem
Holger Kruse, Lars Goerigk, Stefan Grimme
Physical Chemistry Chemical Physics : PCCP
|
August 1, 2018
Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?
Nisha Mehta, Marcos Casanova-Páez, Lars Goerigk
The Journal of Physical Chemistry. A
|
May 3, 2021
Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Asim Najibi, Marcos Casanova-Páez, Lars Goerigk
Journal of Computational Chemistry
|
March 30, 2024
How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models
Amy C Hancock, Erica Giudici, Lars Goerigk
Chemical Science
|
August 7, 2025
Planarisation or a twist? Using steric engineering to unlock the origin of mechanofluorochromic red-shifts
Peter W McDonald, Lars Goerigk, Chris Ritchie
Chemistry, an Asian Journal
|
February 6, 2020
Clam-like Cyclotricatechylene-based Capsules: Identifying the Roles of Protonation State and Guests as well as the Drivers for Stability and (Anti-)Cooperativity
Nisha Mehta, Brendan F Abrahams, Lars Goerigk
The Journal of Physical Chemistry. B
|
November 21, 2014
Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures
Lars Goerigk, Charles A Collyer, Jeffrey R Reimers
ACS Physical Chemistry Au
|
March 1, 2023
Assessing Recent Time-Dependent Double-Hybrid Density Functionals on Doublet-Doublet Excitations
Joshua Van Dijk, Marcos Casanova-Páez, Lars Goerigk
Journal of Chemical Theory and Computation
|
July 13, 2019
ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies
Marcos Casanova-Páez, Michael B Dardis, Lars Goerigk
Journal of Chemical Theory and Computation
|
April 21, 2021
CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
Nisha Mehta, Thomas Fellowes, Jonathan M White, et al.
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Search research articles
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Showing results (31-40 of 57) with videos related to
Sort By:
Page
of 6
The Journal of Organic Chemistry
|
November 17, 2012
Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem
Holger Kruse, Lars Goerigk, Stefan Grimme
Physical Chemistry Chemical Physics : PCCP
|
August 1, 2018
Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?
Nisha Mehta, Marcos Casanova-Páez, Lars Goerigk
The Journal of Physical Chemistry. A
|
May 3, 2021
Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Asim Najibi, Marcos Casanova-Páez, Lars Goerigk
Journal of Computational Chemistry
|
March 30, 2024
How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models
Amy C Hancock, Erica Giudici, Lars Goerigk
Chemical Science
|
August 7, 2025
Planarisation or a twist? Using steric engineering to unlock the origin of mechanofluorochromic red-shifts
Peter W McDonald, Lars Goerigk, Chris Ritchie
Chemistry, an Asian Journal
|
February 6, 2020
Clam-like Cyclotricatechylene-based Capsules: Identifying the Roles of Protonation State and Guests as well as the Drivers for Stability and (Anti-)Cooperativity
Nisha Mehta, Brendan F Abrahams, Lars Goerigk
The Journal of Physical Chemistry. B
|
November 21, 2014
Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures
Lars Goerigk, Charles A Collyer, Jeffrey R Reimers
ACS Physical Chemistry Au
|
March 1, 2023
Assessing Recent Time-Dependent Double-Hybrid Density Functionals on Doublet-Doublet Excitations
Joshua Van Dijk, Marcos Casanova-Páez, Lars Goerigk
Journal of Chemical Theory and Computation
|
July 13, 2019
ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies
Marcos Casanova-Páez, Michael B Dardis, Lars Goerigk
Journal of Chemical Theory and Computation
|
April 21, 2021
CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
Nisha Mehta, Thomas Fellowes, Jonathan M White, et al.
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of 6