The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
Quantum mechanical continuum solvation models
J Tomasi, B Mennucci, R Cammi - Chemical reviews, 2005 - ACS Publications
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
T Helgaker, S Coriani, P Jørgensen… - Chemical …, 2012 - ACS Publications
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 …
Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models
We present a formal comparison between the two different approaches to the calculation of
electronic excitation energies of molecules in solution within the continuum solvation model …
electronic excitation energies of molecules in solution within the continuum solvation model …
Revisiting the non-fluorescence of nitroaromatics: presumption versus reality
YM Poronik, B Sadowski, K Szychta… - Journal of Materials …, 2022 - pubs.rsc.org
The electronically excited singlet states of nitroaromatic compounds are often presumed to
be essentially non-fluorescent. Nonetheless, a growing number of reports in the literature …
be essentially non-fluorescent. Nonetheless, a growing number of reports in the literature …
Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response …
In a recent article [R. Cammi, S. Corni, B. Mennucci, and J. Tomasi, J. Chem. Phys. 122,
104513 (2005)], we demonstrated that the state-specific (SS) and the linear-response (LR) …
104513 (2005)], we demonstrated that the state-specific (SS) and the linear-response (LR) …
Molecular properties through polarizable embedding
JMH Olsen, J Kongsted - Advances in quantum chemistry, 2011 - Elsevier
We review the theory related to the calculation of electric and magnetic molecular properties
through polarizable embedding. In particular, we derive the expressions for the response …
through polarizable embedding. In particular, we derive the expressions for the response …
Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional …
This paper provides an overview of recent research activities concerning the quantum-
mechanical description of structures and properties of electronically excited chromophores …
mechanical description of structures and properties of electronically excited chromophores …
Solvent effects on electronically excited states using the conductor-like screening model and the second-order correlated method ADC (2)
B Lunkenheimer, A Köhn - Journal of chemical theory and …, 2013 - ACS Publications
The conductor-like screening model (COSMO) is used to treat solvent effects on excited
states within a correlated method based on the algebraic-diagrammatic construction through …
states within a correlated method based on the algebraic-diagrammatic construction through …