Quantum mechanical continuum solvation models
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable …
In this paper we present the theory and implementation of analytic derivatives of time-
dependent density functional theory (TDDFT) excited states energies, both in vacuo and …
dependent density functional theory (TDDFT) excited states energies, both in vacuo and …
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
An effective state specific (SS) model for the inclusion of solvent effects in time dependent
density functional theory (TD-DFT) computations of excited electronic states has been …
density functional theory (TD-DFT) computations of excited electronic states has been …
Electrochemical windows of room-temperature ionic liquids from molecular dynamics and density functional theory calculations
We investigated the cathodic and anodic limits of six room-temperature ionic liquids (ILs)
formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and …
formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and …
Fast evaluation of geometries and properties of excited molecules in solution: a Tamm-Dancoff model with application to 4-dimethylaminobenzonitrile
We present a method to evaluate ab initio energy, wave function, and gradient of a solvated
molecule in an electronically excited state. In particular, this paper extends the Polarizable …
molecule in an electronically excited state. In particular, this paper extends the Polarizable …
Going beyond the vertical approximation with time‐dependent density functional theory
Since two decades, time‐dependent density functional theory (TD‐DFT) has been in the
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …
limelight due to its noteworthy efficiency. Indeed, in many cases, TD‐DFT provides accurate …
Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules
Predicting the electronic structure of extended organic molecules constitutes an important
fundamental task of modern chemistry. Studies of electronic excitations, charge-transfer …
fundamental task of modern chemistry. Studies of electronic excitations, charge-transfer …
Experimental and theoretical studies on competitive adsorption of aromatic compounds on reduced graphene oxides
S Yu, X Wang, Y Ai, X Tan, T Hayat, W Hu… - Journal of Materials …, 2016 - pubs.rsc.org
The individual and competitive adsorption studies of benzene, aniline and naphthylamine
on reduced graphene oxides (rGOs) were investigated by batch experiments and theoretical …
on reduced graphene oxides (rGOs) were investigated by batch experiments and theoretical …
Elucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2
Mononuclear non-haem iron (NHFe) enzymes catalyse a broad range of oxidative reactions,
including halogenation, hydroxylation, ring closure, desaturation and aromatic ring cleavage …
including halogenation, hydroxylation, ring closure, desaturation and aromatic ring cleavage …