Software update: The ORCA program system—Version 5.0
F Neese - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
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 …
Structural changes accompanying intramolecular electron transfer: focus on twisted intramolecular charge-transfer states and structures
ZR Grabowski, K Rotkiewicz, W Rettig - Chemical reviews, 2003 - ACS Publications
Zbigniew Ryszard Grabowski was born 1927 (original prewar name Ryszard Abrahamer).
Under the German occupation he was self-taught while in hiding. He took part in the Warsaw …
Under the German occupation he was self-taught while in hiding. He took part in the Warsaw …
Time-dependent density functional theory for molecules in liquid solutions
A procedure based on the polarizable continuum model (PCM) has been applied to
reproduce solvent effects on electronic spectra in connection with the time-dependent …
reproduce solvent effects on electronic spectra in connection with the time-dependent …
Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
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 …
Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
Bifunctional Porphyrin Catalysts for the Synthesis of Cyclic Carbonates from Epoxides and CO2: Structural Optimization and Mechanistic Study
T Ema, Y Miyazaki, J Shimonishi… - Journal of the …, 2014 - ACS Publications
We prepared bifunctional MgII porphyrin catalysts 1 for the solvent-free synthesis of cyclic
carbonates from epoxides and CO2. The activities of 1d, 1h, and 1i, which have Br–, Cl …
carbonates from epoxides and CO2. The activities of 1d, 1h, and 1i, which have Br–, Cl …
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 …
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
In this paper a novel approach to study the formation and relaxation of excited states in
solution is presented within the integral equation formalism version of the polarizable …
solution is presented within the integral equation formalism version of the polarizable …