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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
December 3, 2013
Can the electronegativity equalization method predict spectroscopic properties?
T Verstraelen, P Bultinck
Journal of Chemical Information and Modeling
|
June 12, 2008
ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks
T Verstraelen, V Van Speybroeck, M Waroquier
Journal of Chemical Theory and Computation
|
November 20, 2015
Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics
T Verstraelen, P W Ayers, V Van Speybroeck, et al.
The Journal of Chemical Physics
|
March 1, 2013
ACKS2: atom-condensed Kohn-Sham DFT approximated to second order
T Verstraelen, P W Ayers, V Van Speybroeck, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al)
L Vanduyfhuys, T Verstraelen, M Vandichel, et al.
Journal of Chemical Theory and Computation
|
December 2, 2015
Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach
A Ghysels, V Van Speybroeck, T Verstraelen, et al.
The Journal of Chemical Physics
|
June 22, 2007
Vibrational modes in partially optimized molecular systems
A Ghysels, D Van Neck, V Van Speybroeck, et al.
Journal of Chemical Theory and Computation
|
December 4, 2015
The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data
T Verstraelen, D Van Neck, P W Ayers, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
The Significance of Parameters in Charge Equilibration Models
T Verstraelen, P Bultinck, V Van Speybroeck, et al.
Journal of Chemical Theory and Computation
|
December 9, 2015
A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks
S M J Rogge, L Vanduyfhuys, A Ghysels, et al.
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Search research articles
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Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|
December 3, 2013
Can the electronegativity equalization method predict spectroscopic properties?
T Verstraelen, P Bultinck
Journal of Chemical Information and Modeling
|
June 12, 2008
ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks
T Verstraelen, V Van Speybroeck, M Waroquier
Journal of Chemical Theory and Computation
|
November 20, 2015
Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics
T Verstraelen, P W Ayers, V Van Speybroeck, et al.
The Journal of Chemical Physics
|
March 1, 2013
ACKS2: atom-condensed Kohn-Sham DFT approximated to second order
T Verstraelen, P W Ayers, V Van Speybroeck, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al)
L Vanduyfhuys, T Verstraelen, M Vandichel, et al.
Journal of Chemical Theory and Computation
|
December 2, 2015
Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach
A Ghysels, V Van Speybroeck, T Verstraelen, et al.
The Journal of Chemical Physics
|
June 22, 2007
Vibrational modes in partially optimized molecular systems
A Ghysels, D Van Neck, V Van Speybroeck, et al.
Journal of Chemical Theory and Computation
|
December 4, 2015
The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data
T Verstraelen, D Van Neck, P W Ayers, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
The Significance of Parameters in Charge Equilibration Models
T Verstraelen, P Bultinck, V Van Speybroeck, et al.
Journal of Chemical Theory and Computation
|
December 9, 2015
A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks
S M J Rogge, L Vanduyfhuys, A Ghysels, et al.
Page
of 1