Eric CANCES
Eric CANCES
Adresse e-mail validée de cermics.enpc.fr - Page d'accueil
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A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
E Cances, B Mennucci, J Tomasi
The Journal of chemical physics 107 (8), 3032-3041, 1997
52761997
The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level
J Tomasi, B Mennucci, E Cances
Journal of Molecular Structure: THEOCHEM 464 (1-3), 211-226, 1999
18301999
Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: theoretical bases, computational …
B Mennucci, E Cances, J Tomasi
The Journal of Physical Chemistry B 101 (49), 10506-10517, 1997
17241997
New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals
E Cancès, B Mennucci
Journal of mathematical chemistry 23 (3-4), 309-326, 1998
4691998
Recent advances in the description of solvent effects with the polarizable continuum model
C Amovilli, V Barone, R Cammi, E Cancès, M Cossi, B Mennucci, ...
Advances in Quantum Chemistry 32, 227-261, 1998
4481998
A black-box self-consistent field convergence algorithm: One step closer
KN Kudin, GE Scuseria, E Cances
The Journal of chemical physics 116 (19), 8255-8261, 2002
2112002
Computational quantum chemistry: a primer
E Cances, M Defranceschi, W Kutzelnigg, C Le Bris, Y Maday
Handbook of numerical analysis 10, 3-270, 2003
1842003
Comment on “Reaction field treatment of charge penetration” [J. Chem. Phys. 112, 5558 (2000)]
E Cancès, B Mennucci
The Journal of Chemical Physics 114 (10), 4744-4745, 2001
1662001
Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications
E Cances, B Mennucci, J Tomasi
The Journal of chemical physics 109 (1), 260-266, 1998
156*1998
Adaptive simulation of hybrid stochastic and deterministic models for biochemical systems
A Alfonsi, E Cances, G Turinici, B Di Ventura, W Huisinga
ESAIM: proceedings 14, 1-13, 2005
1512005
Can we outperform the DIIS approach for electronic structure calculations?
E Cancès, C Le Bris
International Journal of Quantum Chemistry 79 (2), 82-90, 2000
1392000
Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications
E Cances, B Mennucci, J Tomasi
The Journal of chemical physics 109 (1), 260-266, 1998
1221998
Theoretical and numerical comparison of some sampling methods for molecular dynamics
E Cances, F Legoll, G Stoltz
ESAIM: Mathematical Modelling and Numerical Analysis 41 (2), 351-389, 2007
1202007
On the convergence of SCF algorithms for the Hartree-Fock equations
E Cances, C Le Bris
ESAIM: Mathematical Modelling and Numerical Analysis 34 (4), 749-774, 2000
1052000
A variational formulation of the polarizable continuum model
F Lipparini, G Scalmani, B Mennucci, E Cancès, M Caricato, MJ Frisch
The Journal of chemical physics 133 (1), 014106, 2010
942010
Optimal laser control of orientation: The kicked molecule
CM Dion, AB Haj-Yedder, E Cances, C Le Bris, A Keller, O Atabek
Physical Review A 65 (6), 063408, 2002
922002
Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces
E Cances, F Legoll, MC Marinica, K Minoukadeh, F Willaime
The Journal of chemical physics 130 (11), 114711, 2009
912009
A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
E Cancès, A Deleurence, M Lewin
Communications in Mathematical Physics 281 (1), 129-177, 2008
912008
The electronic ground-state energy problem: A new reduced density matrix approach
E Cances, G Stoltz, M Lewin
The Journal of chemical physics 125 (6), 064101, 2006
892006
Convergence of a greedy algorithm for high-dimensional convex nonlinear problems
E Cances, V Ehrlacher, T Lelievre
Mathematical Models and Methods in Applied Sciences 21 (12), 2433-2467, 2011
842011
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