[HTML][HTML] Recent developments in the general atomic and molecular electronic structure system
A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Unconventional singlet fission materials
Singlet fission (SF) is a photophysical downconversion pathway, in which a singlet excitation
transforms into two triplet excited states. As such, it constitutes an exciton multiplication …
transforms into two triplet excited states. As such, it constitutes an exciton multiplication …
Electronic structure methods for the description of nonadiabatic effects and conical intersections
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …
many theoretical developments have been made to properly describe them. Conical …
Theory and simulation of the ultrafast double-bond isomerization of biological chromophores
Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …
the light-to-energy conversion and the initialization of photoresponsive biological functions …
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 …
Advances in methods and algorithms in a modern quantum chemistry program package
Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …
into program packages to enable them to become routinely used by the broader chemical …
Multireference nature of chemistry: The coupled-cluster view
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians
JP Malrieu, R Caballol, CJ Calzado, C De Graaf… - Chemical …, 2014 - ACS Publications
Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
[HTML][HTML] Glossary of terms used in photochemistry, (IUPAC Recommendations 2006)
SE Braslavsky - Pure and Applied Chemistry, 2007 - degruyter.com
The second edition of the Glossary of Terms Used in Photochemistry [Pure Appl. Chem. 68,
2223-2286 (1996);< http://www. iupac. org/publications/pac/1996/pdf/6812x2223. pdf>] has …
2223-2286 (1996);< http://www. iupac. org/publications/pac/1996/pdf/6812x2223. pdf>] has …