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The Journal of Chemical Physics
|
November 6, 2007
Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems
A Ghysels, D Van Neck, M Waroquier
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
August 25, 2012
On the thermal stability of vacancy-carbon complexes in alpha iron
D Terentyev, G Bonny, A Bakaev, et al.
The Journal of Chemical Physics
|
February 8, 2006
An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities
P Vansteenkiste, D Van Neck, V Van Speybroeck, 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.
The Journal of Chemical Physics
|
March 5, 2009
Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach
A Ghysels, D Van Neck, B R Brooks, et al.
Physical Review Letters
|
May 7, 2003
Saturation of nuclear matter and short-range correlations
Y Dewulf, W H Dickhoff, D Van Neck, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules
A Ghysels, V Van Speybroeck, E Pauwels, 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.
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of 2
Search research articles
Search
Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
The Journal of Chemical Physics
|
November 6, 2007
Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems
A Ghysels, D Van Neck, M Waroquier
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
August 25, 2012
On the thermal stability of vacancy-carbon complexes in alpha iron
D Terentyev, G Bonny, A Bakaev, et al.
The Journal of Chemical Physics
|
February 8, 2006
An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities
P Vansteenkiste, D Van Neck, V Van Speybroeck, 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.
The Journal of Chemical Physics
|
March 5, 2009
Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach
A Ghysels, D Van Neck, B R Brooks, et al.
Physical Review Letters
|
May 7, 2003
Saturation of nuclear matter and short-range correlations
Y Dewulf, W H Dickhoff, D Van Neck, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules
A Ghysels, V Van Speybroeck, E Pauwels, 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.
Page
of 2