Atomistic polarizable embeddings: energy, dynamics, spectroscopy, and reactivity
Conspectus The computational modeling of realistic extended systems, relevant in, eg,
Chemistry and Biophysics, is a fundamental problem of paramount importance in …
Chemistry and Biophysics, is a fundamental problem of paramount importance in …
Response properties of embedded molecules through the polarizable embedding model
The polarizable embedding (PE) model is a fragment‐based quantum‐classical approach
aimed at accurate inclusion of environment effects in quantum‐mechanical response …
aimed at accurate inclusion of environment effects in quantum‐mechanical response …
[HTML][HTML] Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems
The Dalton Project provides a uniform platform access to the underlying full-fledged
quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for …
quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for …
Excited states in large molecular systems through polarizable embedding
In this perspective, we provide an overview of recent work within the polarizable embedding
scheme to describe properties of molecules in realistic environments of increasing …
scheme to describe properties of molecules in realistic environments of increasing …
Density matrix renormalization group with efficient dynamical electron correlation through range separation
We present a new hybrid multiconfigurational method based on the concept of range-
separation that combines the density matrix renormalization group approach with density …
separation that combines the density matrix renormalization group approach with density …
Polarizable density embedding: A new QM/QM/MM-based computational strategy
We present a new QM/QM/MM-based model for calculating molecular properties and excited
states of solute–solvent systems. We denote this new approach the polarizable density …
states of solute–solvent systems. We denote this new approach the polarizable density …
Avoiding electron spill-out in QM/MM calculations on excited states with simple pseudopotentials
QM/MM calculations of electronic excitations with diffuse basis sets often have large errors
due to spill-out of electrons from the quantum subsystem. The Pauli repulsion of the …
due to spill-out of electrons from the quantum subsystem. The Pauli repulsion of the …
Fully Polarizable Multiconfigurational Self-Consistent Field/Fluctuating Charges Approach
A multiscale model based on the coupling of the multiconfigurational self-consistent field
(MCSCF) method and the classical atomistic polarizable fluctuating charges (FQ) force field …
(MCSCF) method and the classical atomistic polarizable fluctuating charges (FQ) force field …
Quantifying electron transfer reactions in biological systems: what interactions play the major role?
Various biological processes involve the conversion of energy into forms that are usable for
chemical transformations and are quantum mechanical in nature. Such processes involve …
chemical transformations and are quantum mechanical in nature. Such processes involve …
Local electric fields and molecular properties in heterogeneous environments through polarizable embedding
In spectroscopies, the local field experienced by a molecule embedded in an environment
will be different from the externally applied electromagnetic field, and this difference may …
will be different from the externally applied electromagnetic field, and this difference may …