M Waroquier

发表

Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics.

T Verstraelen, P W Ayers, V Van Speybroeck, 2013, Journal of chemical theory and computation.

An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities.

V Van Speybroeck, M Waroquier, V. Van Speybroeck, 2006, The Journal of chemical physics.

Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules.

V Van Speybroeck, M Waroquier, B. Brooks, 2009, Journal of chemical theory and computation.

ACKS2: atom-condensed Kohn-Sham DFT approximated to second order.

T Verstraelen, P W Ayers, V Van Speybroeck, 2013, The Journal of chemical physics.

Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach.

V Van Speybroeck, M Waroquier, B. Brooks, 2009, The Journal of chemical physics.

Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems.

M Waroquier, D. Van Neck, M. Waroquier, 2007, The Journal of chemical physics.

Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach.

T Verstraelen, V Van Speybroeck, M Waroquier, 2008, Journal of chemical theory and computation.

Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems.

V Van Speybroeck, M Waroquier, A. Beale, 2014, Physical chemistry chemical physics : PCCP.

Vibrational modes in partially optimized molecular systems.

T Verstraelen, V Van Speybroeck, M Waroquier, 2007, The Journal of chemical physics.

Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems.

V Van Speybroeck, M Waroquier, V. Van Speybroeck, 2012, Physical chemistry chemical physics : PCCP.