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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.
Journal of Chemical Theory and Computation
|
September 14, 2016
Range-Separation Parameter in Tuned Exchange-Correlation Functionals: Successive Ionizations and the Fukui Function
Jonathan D Gledhill, Frank De Proft, David J Tozer
The Journal of Chemical Physics
|
August 7, 2008
Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
Andrew M Teale, Frank De Proft, David J Tozer
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.
The Journal of Organic Chemistry
|
April 14, 2011
Improper hydrogen bonded cyclohexane C-Hax···Yax contacts: theoretical predictions and experimental evidence from 1H NMR spectroscopy of suitable axial cyclohexane models
Antonios Kolocouris, Nikolaos Zervos, Frank De Proft, 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.
Physical Chemistry Chemical Physics : PCCP
|
January 23, 2013
σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel
Stijn Fias, Paul Geerlings, Paul Ayers, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 9, 2021
Towards a predictive model for polymer solubility using the noncovalent interaction index: polyethylene as a case study
Mats Denayer, Jelle Vekeman, Frederik Tielens, et al.
Page
of 22
Search research articles
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Showing results (31-40 of 211) with videos related to
Sort By:
Page
of 22
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.
Journal of Chemical Theory and Computation
|
September 14, 2016
Range-Separation Parameter in Tuned Exchange-Correlation Functionals: Successive Ionizations and the Fukui Function
Jonathan D Gledhill, Frank De Proft, David J Tozer
The Journal of Chemical Physics
|
August 7, 2008
Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
Andrew M Teale, Frank De Proft, David J Tozer
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.
The Journal of Organic Chemistry
|
April 14, 2011
Improper hydrogen bonded cyclohexane C-Hax···Yax contacts: theoretical predictions and experimental evidence from 1H NMR spectroscopy of suitable axial cyclohexane models
Antonios Kolocouris, Nikolaos Zervos, Frank De Proft, 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.
Physical Chemistry Chemical Physics : PCCP
|
January 23, 2013
σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel
Stijn Fias, Paul Geerlings, Paul Ayers, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 9, 2021
Towards a predictive model for polymer solubility using the noncovalent interaction index: polyethylene as a case study
Mats Denayer, Jelle Vekeman, Frederik Tielens, et al.
Page
of 22