| 1 |
High-order averaging schemes with error bounds for thermodynamical properties calculations by molecular dynamics simulations
Cances E, Castella F, Chartier P, Faou E, Le Bris C, Legoll F, Turinici G
Journal of Chemical Physics, 121(21), 10346, 2004 |
| 2 |
Quadratically convergent algorithm for fractional occupation numbers in density functional theory
Cances E, Kudin KN, Scuseria GE, Turinici G
Journal of Chemical Physics, 118(12), 5364, 2003 |
| 3 |
A black-box self-consistent field convergence algorithm: One step closer
Kudin KN, Scuseria GE, Cances E
Journal of Chemical Physics, 116(19), 8255, 2002 |
| 4 |
Comment on "Reaction field treatment of charge penetration"
Cances E, Mennucci B
Journal of Chemical Physics, 114(10), 4744, 2001 |
| 5 |
Self-consistent field algorithms for Kohn-Sham models with fractional occupation numbers
Cances E
Journal of Chemical Physics, 114(24), 10616, 2001 |
| 6 |
The escaped charge problem in solvation continuum models
Cances E, Mennucci B
Journal of Chemical Physics, 115(13), 6130, 2001 |
| 7 |
Analytical derivatives for geometry optimization in solvation continuum models. I. Theory
Cances E, Mennucci B
Journal of Chemical Physics, 109(1), 249, 1998 |
| 8 |
Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications
Cances E, Mennucci B, Tomasi J
Journal of Chemical Physics, 109(1), 260, 1998 |
| 9 |
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
Cances E, Mennucci B, Tomasi J
Journal of Chemical Physics, 107(8), 3032, 1997 |
| 10 |
Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic-Solutions with a Unified Integral-Equation Method - Theoretical Bases, Computational Implementation, and Numerical Applications
Mennucci B, Cances E, Tomasi J
Journal of Physical Chemistry B, 101(49), 10506, 1997 |
