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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.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 GoerigkChemistry, 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 GoerigkJournal of Molecular Modeling|February 24, 2022
Simulating chalcogen bonding using molecular mechanics: a pseudoatom approach to model ebselenThomas Fellowes, Jonathan M WhiteActa Crystallographica. Section C, Structural Chemistry|February 5, 2023
High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivativesRuyi Xu, Thomas Fellowes, Jonathan M WhiteChemical Communications (Cambridge, England)|February 21, 2020
Experimental evidence of chalcogen bonding at oxygenThomas Fellowes, Benjamin L Harris, Jonathan M WhiteChemistry (Weinheim an Der Bergstrasse, Germany)|March 20, 2024
Fingerprints of Chalcogen Bonding Revealed Through <sup>77</sup>Se-NMRThomas Fellowes, Marc A Sani, Jonathan M WhiteOrganic & Biomolecular Chemistry|November 25, 2017
Structure-reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oximeAmani Alhifthi, Benjamin L Harris, Lars Goerigk, et al.The Journal of Physical Chemistry Letters|January 2, 2016
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible SolutionsLars GoerigkJournal of Chemical Theory and Computation|November 19, 2015
How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?Lars GoerigkPageof 37