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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
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
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
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), 309-326, 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
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
Computational quantum chemistry: a primer
E Cances, M Defranceschi, W Kutzelnigg, C Le Bris, Y Maday
Handbook of numerical analysis 10, 3-270, 2003
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
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
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
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
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
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), 2010
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
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), 2009
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ...
Physical chemistry chemical physics 24 (47), 28700-28781, 2022
Numerical analysis of nonlinear eigenvalue problems
E Cancès, R Chakir, Y Maday
Journal of Scientific Computing 45 (1), 90-117, 2010
Fast domain decomposition algorithm for continuum solvation models: Energy and first derivatives
F Lipparini, B Stamm, E Cances, Y Maday, B Mennucci
Journal of chemical theory and computation 9 (8), 3637-3648, 2013
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), 2006
Existence of minimizers for Kohn–Sham models in quantum chemistry
A Anantharaman, E Cancès
Annales de l'Institut Henri Poincaré C, Analyse non linéaire 26 (6), 2425-2455, 2009
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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