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 …
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
Quantum chemistry has become an invaluable tool for studying the electronic excitation
phenomena underlying many important chemical, biological, and technological processes …
phenomena underlying many important chemical, biological, and technological processes …
High yield synthesis of graphene quantum dots from biomass waste as a highly selective probe for Fe3+ sensing
Graphene quantum dots (GQDs), a novel type of zero-dimensional fluorescent materials,
have gained considerable attention owing to their unique optical properties, size and …
have gained considerable attention owing to their unique optical properties, size and …
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory …
A state specific (SS) model for the inclusion of solvent effects in time dependent density
functional theory (TD-DFT) computations of emission energies has been developed and …
functional theory (TD-DFT) computations of emission energies has been developed and …
Excited states in solution through polarizable embedding
We present theory and implementation of an advanced quantum mechanics/molecular
mechanics (QM/MM) approach using a fully self-consistent polarizable embedding (PE) …
mechanics (QM/MM) approach using a fully self-consistent polarizable embedding (PE) …
Excited state coupled cluster methods
K Sneskov, O Christiansen - Wiley Interdisciplinary Reviews …, 2012 - Wiley Online Library
We review coupled cluster (CC) theory for electronically excited states. We outline the basics
of a CC response theory framework that allows the transfer of the attractive accuracy and …
of a CC response theory framework that allows the transfer of the attractive accuracy and …
Accurate first principles model potentials for intermolecular interactions
MS Gordon, QA Smith, P Xu… - Annual review of …, 2013 - annualreviews.org
The general effective fragment potential (EFP) method provides model potentials for any
molecule that is derived from first principles, with no empirically fitted parameters. The EFP …
molecule that is derived from first principles, with no empirically fitted parameters. The EFP …
An efficient statistically converged average configuration for solvent effects
Using statistically uncorrelated solute–solvent configurations generated by Monte Carlo
simulation a simpler and efficient implementation of the averaged solvent electrostatic …
simulation a simpler and efficient implementation of the averaged solvent electrostatic …
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
We present a simple and efficient embedding scheme for the wave-function based
calculation of the energies of local excitations in large systems. By introducing an …
calculation of the energies of local excitations in large systems. By introducing an …
Excitation energies in solution: the fully polarizable QM/MM/PCM method
We present the theory and an implementation of the combined quantum
mechanics/molecular mechanics/polarizable dielectric continuum (QM/MM/PCM) method …
mechanics/molecular mechanics/polarizable dielectric continuum (QM/MM/PCM) method …