Related references
Note: Only part of the references are listed.Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach
Marco Caricato et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide
Kristian Sneskov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
QM/MM Methods for Biomolecular Systems
Hans Martin Senn et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives
R. Cammi
JOURNAL OF CHEMICAL PHYSICS (2009)
On the performance of quantum chemical methods to predict solvatochromic effects:: The case of acrolein in aqueous solution
Kestutis Aidas et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method
Ryoichi Fukuda et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Substituent effects on dynamics at conical intersections:: α,β-enones
A. M. D. Lee et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
A CASPT2//CASSCF study of vertical and adiabatic electron transitions of acrolein in water solution
Aurora Munoz Losa et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method
Aurora Munoz Losa et al.
CHEMICAL PHYSICS LETTERS (2007)
SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect
Jun-ya Hasegawa et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2007)
A high molar extinction coefficient charge transfer sensitizer and its application in dye-sensitized solar cell
Md. K. Nazeeruddin et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2007)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra
Biswajit Saha et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
M Caricato et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods
S Corni et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models
R Cammi et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD)
SA do Monte et al.
THEORETICAL CHEMISTRY ACCOUNTS (2004)
A theoretical study of solvent effects on the 1(n→π*) electron transition in acrolein
ME Martín et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A theoretical investigation of valence and Rydberg electronic states of acrolein
F Aquilante et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution
R Cammi et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A CC2 dielectric continuum model and a CC2 molecular mechanics model
A Osted et al.
MOLECULAR PHYSICS (2003)
Linear response functions for coupled cluster/molecular mechanics including polarization interactions
J Kongsted et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD) approach
K Toyota et al.
CHEMICAL PHYSICS LETTERS (2003)
A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation
R Cammi et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Use of medium effects to tune the ΔE1/2 values of bimetallic and oligometallic compounds
F Barrière et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
J Kongsted et al.
MOLECULAR PHYSICS (2002)
Separation of the electric polarization into fast and slow components: A comparison of two partition schemes
MA Aguilar
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Share Paper
