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Journal of Chemical Theory and Computation|January 4, 2019
Limits of Coupled-Cluster Calculations for Non-Heme Iron ComplexesMilica Feldt, Quan Manh Phung, Kristine Pierloot, et al.
The Journal of Physical Chemistry. A|January 27, 2016
Dynamical Effects and Product Distributions in Simulated CN + Methane ReactionsThomas J Preston, Balázs Hornung, Shubhrangshu Pandit, et al.
Chemical Science|April 19, 2019
Dioxygen insertion into the gold(i)-hydride bond: spin orbit coupling effects in the spotlight for oxidative additionCarlo Alberto Gaggioli, Leonardo Belpassi, Francesco Tarantelli, et al.
Journal of Chemical Information and Modeling|January 13, 2026
Application of Semiempirical Quantum Mechanical Methods To Accurately Estimate Ligand-Binding Structure in Biological Systems: Protein Kinase Case StudyCharles-Alexandre Mattelaer, Roberto Fino, Christian Permann, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|September 23, 2003
Scalar coupling between the 15N centres in methylated 1,8-diaminonaphthalenes and 1,6-diazacyclodecane: to what extent is 2HJNN a reliable indicator of N-N distance?Guy C Lloyd-Jones, Jeremy N Harvey, Paul Hodgson, et al.
Dalton Transactions (Cambridge, England : 2003)|October 1, 2009
A ligand knowledge base for carbenes (LKB-C): maps of ligand spaceNatalie Fey, Mairi F Haddow, Jeremy N Harvey, et al.
Chemical Communications (Cambridge, England)|October 13, 2005
Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilizationFrederik Claeyssens, Kara E Ranaghan, Frederick R Manby, et al.
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences|March 22, 2017
Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etchingDavid R Glowacki, W J Rodgers, Robin Shannon, et al.
Chemical Science|April 26, 2024
On the origin of cooperativity effects in the formation of self-assembled molecular networks at the liquid/solid interfaceTamara Rinkovec, Demian Kalebic, Wim Dehaen, et al.
The Journal of Physical Chemistry. A|August 20, 2015
Computational Study of Competition between Direct Abstraction and Addition-Elimination in the Reaction of Cl Atoms with PropeneBalázs Hornung, Thomas J Preston, Shubhrangshu Pandit, et al.
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