.:. Browse > Domain list > Theoretical and/or physical chemistry .:.

14 documents ordered by : Date Title first author name document type Submit date

1 - 2

Extensions of the Siesta DFT Code for Simulation of Molecules Coulaud O., Bordat P., Fayon P., Lebris V., Baraille I., Brown R. N° RR-8221 (2013) [hal-00787088 - version 1]

parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materials Bordat P., Coulaud O., Brown R., Baraille I. Dans QUITEL 2012 (2012) [hal-00763463 - version 1]

Parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materials Bordat P., Coulaud O., Brown R., Baraille I. Dans CCP5 annual meeting 2012 (2012) [hal-00763462 - version 1]

Modeling Protein-Protein Interactions by Rigid-Body Docking Ritchie D. Dans Drug Design Strategies: Computational Techniques and Applications, RSC Publishing (Ed.) (2012) 56-86 [hal-00666809 - version 1]

Conception par modélisation et criblage in silico d'inhibiteurs du récepteur c-Met Asses Y. Université Henri Poincaré - Nancy I (03/10/2011), M. Bernard Maigret (Dir.) [tel-00653609 - version 1]

Asymptotology of Chemical Reaction Networks Gorban A. N., Radulescu O., Zinovyev A. Dans International Symposium on Mathematics in Chemical Kinetics and Engineering (MACKIE-2009) (2009) [inria-00599258 - version 1]

Asymptotology of Chemical Reaction Networks Gorban A. N., Radulescu O., Zinovyev A. Chemical Engineering Science (2009) [inria-00431225 - version 1]

Local Exchange Potentials for Electronic Structure Calculations Cances E., Stoltz G., Scuseria G. E., Staroverov V. N., Davidson E. R. Mathematics in Action 2, 1 (2009) 1-42 [hal-00186926 - version 1]

On Kohn-Sham models with LDA and GGA exchange-correlation functionals Anantharaman A., Cancès E. (2008) [inria-00325660 - version 1]

An efficient sampling algorithm for variational Monte Carlo Scemama A., Lelievre T., Stoltz G., Cancès E., Caffarel M. The Journal of Chemical Physics 125 (2006) 114105 [hal-00180163 - version 1]