Search research articles
Contact Us
Filters
Showing results (61-70 of 165) with videos related to
Page
of 17
Sort By:
Physical Chemistry Chemical Physics : PCCP
|
August 22, 2025
A statistical theory of reactivity based on molecular orbitals participation and its application to organic reactions
Javier Oller, Paul Geerlings, Frank De Proft, et al.
Journal of Chemical Theory and Computation
|
February 4, 2024
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies
Bin Wang, Paul Geerlings, Shubin Liu, et al.
Journal of Chemical Theory and Computation
|
August 27, 2024
Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models
Jochen Eeckhoudt, Mercedes Alonso, Paul Geerlings, et al.
The Journal of Physical Chemistry. A
|
April 28, 2006
Interpretation of hydrogen bonding in the weak and strong regions using conceptual DFT descriptors
Alimet Sema Ozen, Frank De Proft, Viktorya Aviyente, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
October 29, 2017
Chemical transferability of functional groups follows from the nearsightedness of electronic matter
Stijn Fias, Farnaz Heidar-Zadeh, Paul Geerlings, et al.
Faraday Discussions
|
March 3, 2007
Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energies
Frank De Proft, Nick Sablon, David J Tozer, et al.
The Journal of Chemical Physics
|
June 22, 2007
Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals
Paul W Ayers, Frank De Proft, Alex Borgoo, et al.
The Journal of Chemical Physics
|
April 17, 2012
Analytical evaluation of Fukui functions and real-space linear response function
Weitao Yang, Aron J Cohen, Frank De Proft, et al.
The Journal of Physical Chemistry. A
|
December 17, 2008
Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefins
Pablo Jaque, Alejandro Toro-Labbé, Paul Geerlings, et al.
Journal of Molecular Biology
|
March 31, 2004
Leaving group activation by aromatic stacking: an alternative to general acid catalysis
Wim Versées, Stefan Loverix, An Vandemeulebroucke, et al.
Page
of 17
Search research articles
Search
Showing results (61-70 of 165) with videos related to
Sort By:
Page
of 17
Physical Chemistry Chemical Physics : PCCP
|
August 22, 2025
A statistical theory of reactivity based on molecular orbitals participation and its application to organic reactions
Javier Oller, Paul Geerlings, Frank De Proft, et al.
Journal of Chemical Theory and Computation
|
February 4, 2024
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies
Bin Wang, Paul Geerlings, Shubin Liu, et al.
Journal of Chemical Theory and Computation
|
August 27, 2024
Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models
Jochen Eeckhoudt, Mercedes Alonso, Paul Geerlings, et al.
The Journal of Physical Chemistry. A
|
April 28, 2006
Interpretation of hydrogen bonding in the weak and strong regions using conceptual DFT descriptors
Alimet Sema Ozen, Frank De Proft, Viktorya Aviyente, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
October 29, 2017
Chemical transferability of functional groups follows from the nearsightedness of electronic matter
Stijn Fias, Farnaz Heidar-Zadeh, Paul Geerlings, et al.
Faraday Discussions
|
March 3, 2007
Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energies
Frank De Proft, Nick Sablon, David J Tozer, et al.
The Journal of Chemical Physics
|
June 22, 2007
Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals
Paul W Ayers, Frank De Proft, Alex Borgoo, et al.
The Journal of Chemical Physics
|
April 17, 2012
Analytical evaluation of Fukui functions and real-space linear response function
Weitao Yang, Aron J Cohen, Frank De Proft, et al.
The Journal of Physical Chemistry. A
|
December 17, 2008
Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefins
Pablo Jaque, Alejandro Toro-Labbé, Paul Geerlings, et al.
Journal of Molecular Biology
|
March 31, 2004
Leaving group activation by aromatic stacking: an alternative to general acid catalysis
Wim Versées, Stefan Loverix, An Vandemeulebroucke, et al.
Page
of 17