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 …
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …
Molcas quantum chemistry program suite as contained in release version 8. These updates …
[图书][B] The slave's cause: A history of abolition
M Sinha - 2016 - books.google.com
“Traces the history of abolition from the 1600s to the 1860s... a valuable addition to our
understanding of the role of race and racism in America.”—Florida Courier Received …
understanding of the role of race and racism in America.”—Florida Courier Received …
MOLCAS 7: the next generation
Some of the new unique features of the MOLCAS quantum chemistry package version 7 are
presented in this report. In particular, the Cholesky decomposition method applied to some …
presented in this report. In particular, the Cholesky decomposition method applied to some …
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] Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
T Shiozaki, W Győrffy, P Celani… - The Journal of Chemical …, 2011 - pubs.aip.org
The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky
[J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state …
[J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state …
Ab initio carbon capture in open-site metal–organic frameworks
During the formation of metal–organic frameworks (MOFs), metal centres can coordinate
with the intended organic linkers, but also with solvent molecules. In this case, subsequent …
with the intended organic linkers, but also with solvent molecules. In this case, subsequent …