Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

(2014) Tammie Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

A corrected-linear response formalism for the calculation of electronic excitation energies of solvated molecules with the CCSD-PCM method

(2014) Marco Caricato   Computational and Theoretical Chemistry

Tailored Electronic Structure and Optical Properties of Conjugated Systems through Aggregates and Dipole–Dipole Interactions

(2013) Young Il Park et al.   ACS Applied Materials & Interfaces

A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method

(2013) Marco Caricato   JOURNAL OF CHEMICAL PHYSICS

Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum Models

(2013) Shaohui Zheng et al.   Journal of Chemical Theory and Computation

Absorption and Emission Spectra of Solvated Molecules with the EOM–CCSD–PCM Method

(2012) Marco Caricato   Journal of Chemical Theory and Computation

Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method

(2012) Marco Caricato   Journal of Chemical Theory and Computation

Polarizable continuum model

(2012) Benedetta Mennucci   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules

(2011) Tammie Nelson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Scrutinizing the effects of polarization in QM/MM excited state calculations

(2011) Kristian Sneskov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Practical computation of electronic excitation in solution: vertical excitation model

(2011) Aleksandr V. Marenich et al.   Chemical Science

Coupled-cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled-cluster method

(2010) R. Cammi   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: Theory of the solvent effect on the electronic excitation of molecules in solution

(2010) Roberto Cammi et al.   JOURNAL OF CHEMICAL PHYSICS

Comment on the Correct Use of Continuum Solvent Models

(2010) Junming Ho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

(2009) Sergei Tretiak et al.   JOURNAL OF CHEMICAL PHYSICS

Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

(2009) Benedetta Mennucci et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Turbo charging time-dependent density-functional theory with Lanczos chains

(2008) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cross-polarized excitons in carbon nanotubes

(2008) S. Kilina et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA