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Journal of Chemical Theory and Computation|February 4, 2024
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical MethodologiesBin Wang, Paul Geerlings, Shubin Liu, et al.Journal of Computational Chemistry|September 2, 2022
External fields in conceptual density functional theoryPaul Geerlings, Frank De ProftChemistry (Weinheim an Der Bergstrasse, Germany)|July 3, 2024
Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from Conceptual Density Functional Theory and Information-Theoretic Approach as Quantitative Probes of Chemical ReactionsBin Wang, Shubin Liu, Ming Lei, et al.Physical Chemistry Chemical Physics : PCCP|February 15, 2020
Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach studyDonghai Yu, Chunying Rong, Tian Lu, et al.Journal of Chemical Theory and Computation|November 27, 2015
Molecular Orbital-Averaged Fukui Function for the Reactivity Description of Alkaline Earth Metal Oxide ClustersNick Sablon, Frank De Proft, Paul GeerlingsChemistry (Weinheim an Der Bergstrasse, Germany)|July 19, 2012
Viability of Möbius topologies in [26]- and [28]hexaphyrinsMercedes Alonso, Paul Geerlings, Frank de ProftPhysical Chemistry Chemical Physics : PCCP|September 8, 2010
A density functional theory study on ligand additive effects on redox potentialsJan Moens, Frank De Proft, Paul GeerlingsThe Journal of Chemical Physics|October 29, 2005
Hardness and softness reactivity kernels within the spin-polarized density-functional theoryEduardo Chamorro, Frank De Proft, Paul GeerlingsThe Journal of Physical Chemistry. A|February 10, 2015
The noble gases: how their electronegativity and hardness determines their chemistryJonathan Furtado, Frank De Proft, Paul GeerlingsInorganic Chemistry|May 2, 2023
Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer ComplexBin Wang, Chunying Rong, Ming Lei, et al.Pageof 1,325