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The Journal of Organic Chemistry|November 30, 2012
How the conical intersection seam controls chemical selectivity in the photocycloaddition of ethylene and benzeneJuan J Serrano-Pérez, Freija de Vleeschouwer, Frank de Proft, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|October 6, 2015
From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical StudyIva Vránová, Mercedes Alonso, Rabindranath Lo, et al.The Journal of Chemical Physics|May 10, 2020
Low energy electron impact resonances of anthracene probed by 2D photoelectron imaging of its radical anionGolda Mensa-Bonsu, Aude Lietard, David J Tozer, et al.Journal of Chemical Theory and Computation|December 23, 2024
Classical Reaction Barriers in DFT: An Adiabatic-Connection PerspectiveAndrew M Wibowo-Teale, Bang C Huynh, Trygve Helgaker, et al.Journal of Chemical Theory and Computation|November 18, 2015
Fractional Electron Loss in Approximate DFT and Hartree-Fock TheoryMichael J G Peach, Andrew M Teale, Trygve Helgaker, et al.The Journal of Physical Chemistry. A|September 2, 2009
Cyclopolymerization reactions of diallyl monomers: exploring electronic and steric effects using DFT reactivity indicesIlke Uğur, Freija De Vleeschouwer, Nurcan Tüzün, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|December 28, 2020
Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT InvestigationXavier Deraet, Jan Turek, Mercedes Alonso, et al.Chemical Science|November 21, 2024
Temperature and external fields in conceptual density functional theoryMarco Franco-Pérez, Farnaz Heidar-Zadeh, Paul W Ayers, et al.Physical Chemistry Chemical Physics : PCCP|July 29, 2022
[Fe4S4] cubane in sulfite reductases: new insights into bonding properties and reactivityShahriar N Khan, Alexa Griffith, Frank De Proft, et al.The Journal of Physical Chemistry. A|May 11, 2010
Why iron? A spin-polarized conceptual density functional theory study on metal-binding specificity of porphyrinXin-Tian Feng, Jian-Guo Yu, Ruo-Zhuang Liu, et al.Pageof 26