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Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
(American Chemical Society, 2020-02)
Optically active molecular materials, such as organic conjugated polymers and biological systems, are characterized by strong coupling between electronic and vibrational degrees of freedom. Typically, simulations must go ...
Nonadiabatic Excited-State Molecular dynamics methodologies: Comparison and convergence
(American Chemical Society, 2021-03)
Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that allows important insights into fundamental physical phenomena. A variety of frameworks, ranging from fully quantum treatment of ...
El ion molecular exótico h3+ 4 en un campo magnético intensoEl ion molecular exótico h3+ 4 en un campo magnético intenso
(Revista Mexicana de Física, 2009)
Ultrafast Non-Förster Intramolecular Donor-Acceptor Excitation Energy Transfer
(American Chemical Society, 2017-04)
Ultrafast intramolecular electronic energy transfer in a conjugated donor-acceptor system is simulated using nonadiabatic excited-state molecular dynamics. After initial site-selective photoexcitation of the donor, transition ...
Sobre el estado excitado 20g del ion molecular h++2 en un campo magnético intenso
(Revista Mexicana de Física, 2009)
Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework
(Elsevier Academic Press Inc, 2018-01)
In this work we project the Hamiltonian of an N-electron system onto a set of N-electron determinants cataloged by their seniority numbers and their excitation levels with respect to a reference determinant. We show that, ...
Electron-impact electronic excitation of molecular nitrogen using the Schwinger multichannel variational method
(American Physical SocCollege PkEUA, 2007)
Influence of ligand structure and molecular geometry on the properties of d(6) polypyridinic transition metal complexes
(ELSEVIER, 2006-07-11)
Different strategies to improve the excited state properties of polypyridinic complexes by varying ligand structure and molecular geometry are described. Bidentate and tetradentate ligands based on fragments as ...
Stable and mobile excited two-dimensional dipolar Bose-Einstein condensate solitons
(Iop Publishing Ltd, 2015)
Stable and mobile excited two-dimensional dipolar Bose-Einstein condensate solitons
(Iop Publishing Ltd, 2015)