B.R. Brooks

Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method

A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, V. Van Speybroeck, D. Van Neck, M. Waroquier

Poster

Conference / event / venue

7th Canadian Computational Chemistry Conference

Halifax, Canada

Monday, 20 July, 2009 to Friday, 24 July, 2009

Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method

A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, V. Van Speybroeck, D. Van Neck, M. Waroquier

Poster

Conference / event / venue

Quantum Chemistry in Belgium 9th edition

Louvain-la-Neuve, Belgium

Tuesday, 26 January, 2010

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian

A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Gordon Research Conference - Computational Chemistry

Les Diablerets, Switzerland

Sunday, 29 August, 2010 to Friday, 3 September, 2010

On the development of a partial vibrational analysis within a QM/MM approach

A. Ghysels, V. Van Speybroeck, B.R. Brooks, M. Waroquier

Talk

Conference / event / venue

3rd CMM 'Users Meet Developers' Workshop on QM/MM Simulations

Philadelphia, Pennsylvania, US

Thursday, 21 August, 2008 to Saturday, 23 August, 2008

The evaluation of the QM/MM full Hessian and some applications

H. Lee Woodcock III, A. Ghysels, Y. Shao, J. Kong, B.R. Brooks

Talk

Conference / event / venue

238th ACS National Meeting

Washington DC

Sunday, 16 August, 2009 to Thursday, 20 August, 2009

Normal mode analysis of macromolecular systems with the Mobile Block Hessian method

A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier

4 pages

Talk

Conference / event / venue

International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009)

Rhodos, Greece

Tuesday, 29 September, 2009 to Sunday, 4 October, 2009

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method

A. Ghysels, H. Lee Woodcock III, Y. Shao, J. Kong, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier

Talk

Conference / event / venue

North American Meeting on Industrial and Applied Mathematics (NAMIAM)

Huatulco, Mexico

Monday, 6 December, 2010 to Saturday, 11 December, 2010

Advanced normal mode analysis for multi-scale modeling

A. Ghysels, B.T. Miller, M. Waroquier, B.R. Brooks

Abstract COMP309

Talk

Conference / event / venue

ACS Spring 2011 National Meeting & Exposition

Anaheim, California, USA

Sunday, 27 March, 2011 to Thursday, 31 March, 2011

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