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Journal of Chemical Theory and Computation
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February 21, 2017
Tuning the HOMO-LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design
Jos L Teunissen, Frank De Proft, Freija De Vleeschouwer
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.
Chemistry (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 Reactions
Bin Wang, Shubin Liu, Ming Lei, 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.
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 Letters
|
March 9, 2026
Density Functional Theory with Complex Absorbing Potentials: A Fast and Accurate Way of Modeling Metastable Anions
Charlotte Titeca, Yifan Jiang, Frank De Proft, et al.
Page
of 22
Search research articles
Search
Showing results (51-60 of 211) with videos related to
Sort By:
Page
of 22
Journal of Chemical Theory and Computation
|
February 21, 2017
Tuning the HOMO-LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design
Jos L Teunissen, Frank De Proft, Freija De Vleeschouwer
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.
Chemistry (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 Reactions
Bin Wang, Shubin Liu, Ming Lei, 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.
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 Letters
|
March 9, 2026
Density Functional Theory with Complex Absorbing Potentials: A Fast and Accurate Way of Modeling Metastable Anions
Charlotte Titeca, Yifan Jiang, Frank De Proft, et al.
Page
of 22