| 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 | 6643 | 1997 |
| 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 Cancès Journal of Molecular Structure: THEOCHEM 464 (1-3), 211-226, 1999 | 2344 | 1999 |
| 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 | 2147 | 1997 |
| 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 | 537 | 1998 |
| 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 | 511 | 1998 |
| 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 | 283 | 2002 |
| Computational quantum chemistry: a primer E Cances, M Defranceschi, W Kutzelnigg, C Le Bris, Y Maday Handbook of numerical analysis 10, 3-270, 2003 | 218 | 2003 |
| 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 | 185 | 2001 |
| 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 | 180 | 2000 |
| 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 | 175 | 2005 |
| 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 | 166* | 1998 |
| 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 | 153 | 2000 |
| 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 | 146 | 2007 |
| 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 | 142 | 2010 |
| 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 | 127 | 1998 |
| 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 | 121 | 2009 |
| 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 | 115 | 2006 |
| Numerical analysis of nonlinear eigenvalue problems E Cancès, R Chakir, Y Maday Journal of Scientific Computing 45 (1-3), 90-117, 2010 | 111 | 2010 |
| 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, 129-177, 2008 | 104 | 2008 |
| Self-consistent field algorithms for Kohn–Sham models with fractional occupation numbers E Cances The Journal of Chemical Physics 114 (24), 10616-10622, 2001 | 102 | 2001 |
