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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 problemHolger Kruse, Lars Goerigk, Stefan GrimmePhysical 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 GoerigkThe 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 InteractionsAsim Najibi, Marcos Casanova-Páez, Lars GoerigkJournal 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 modelsAmy C Hancock, Erica Giudici, Lars GoerigkChemical Science|August 7, 2025
Planarisation or a twist? Using steric engineering to unlock the origin of mechanofluorochromic red-shiftsPeter W McDonald, Lars Goerigk, Chris RitchieChemistry, 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-)CooperativityNisha Mehta, Brendan F Abrahams, Lars GoerigkThe 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 structuresLars Goerigk, Charles A Collyer, Jeffrey R ReimersACS Physical Chemistry Au|March 1, 2023
Assessing Recent Time-Dependent Double-Hybrid Density Functionals on Doublet-Doublet ExcitationsJoshua Van Dijk, Marcos Casanova-Páez, Lars GoerigkJournal 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 EnergiesMarcos Casanova-Páez, Michael B Dardis, Lars GoerigkJournal 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.Pageof 6