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Physical Chemistry Chemical Physics : PCCP
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January 18, 2014
On the coupling of solvent characteristics to the electronic structure of solute molecules
Stuart Bogatko, Emilie Cauët, Paul Geerlings, et al.
Journal of Computational Chemistry
|
December 23, 2006
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness
Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
October 15, 2015
Metalated Hexaphyrins: From Understanding to Rational Design
Mercedes Alonso, Balazs Pinter, Paul Geerlings, et al.
The Journal of Physical Chemistry. A
|
October 6, 2007
Silylenes: a unified picture of their stability, acid-base and spin properties, nucleophilicity, and electrophilicity via computational and conceptual density functional theory
Julianna Olah, Tamas Veszprémi, Frank De Proft, et al.
Journal of the American Chemical Society
|
May 6, 2020
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
Thijs Stuyver, Frank De Proft, Paul Geerlings, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 23, 2019
Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties
Tom Bettens, Mercedes Alonso, Paul Geerlings, et al.
The Journal of Organic Chemistry
|
February 3, 2023
Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical Force
Tom Bettens, Mercedes Alonso, Paul Geerlings, et al.
Chemical Science
|
June 14, 2021
The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations
Tom Bettens, Mercedes Alonso, Paul Geerlings, et al.
Journal of the American Chemical Society
|
March 24, 2021
Correction to "How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective"
Thijs Stuyver, Frank De Proft, Paul Geerlings, et al.
Journal of Computational Chemistry
|
November 30, 2007
The hardness kernel as the basis for global and local reactivity indices
Miquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà, et al.
Page
of 17
Search research articles
Search
Showing results (41-50 of 165) with videos related to
Sort By:
Page
of 17
Physical Chemistry Chemical Physics : PCCP
|
January 18, 2014
On the coupling of solvent characteristics to the electronic structure of solute molecules
Stuart Bogatko, Emilie Cauët, Paul Geerlings, et al.
Journal of Computational Chemistry
|
December 23, 2006
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness
Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
October 15, 2015
Metalated Hexaphyrins: From Understanding to Rational Design
Mercedes Alonso, Balazs Pinter, Paul Geerlings, et al.
The Journal of Physical Chemistry. A
|
October 6, 2007
Silylenes: a unified picture of their stability, acid-base and spin properties, nucleophilicity, and electrophilicity via computational and conceptual density functional theory
Julianna Olah, Tamas Veszprémi, Frank De Proft, et al.
Journal of the American Chemical Society
|
May 6, 2020
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
Thijs Stuyver, Frank De Proft, Paul Geerlings, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 23, 2019
Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties
Tom Bettens, Mercedes Alonso, Paul Geerlings, et al.
The Journal of Organic Chemistry
|
February 3, 2023
Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical Force
Tom Bettens, Mercedes Alonso, Paul Geerlings, et al.
Chemical Science
|
June 14, 2021
The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations
Tom Bettens, Mercedes Alonso, Paul Geerlings, et al.
Journal of the American Chemical Society
|
March 24, 2021
Correction to "How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective"
Thijs Stuyver, Frank De Proft, Paul Geerlings, et al.
Journal of Computational Chemistry
|
November 30, 2007
The hardness kernel as the basis for global and local reactivity indices
Miquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà, et al.
Page
of 17