Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Josiah A. Bjorgaard"'
Autor:
Adrian E. Roitberg, Beatriz Rodriguez-Hernandez, Yu Zhang, Alexander J. White, Sebastian Fernandez-Alberti, Huajing Song, Andrew E. Sifain, Sergei Tretiak, Victor M. Freixas, Josiah A. Bjorgaard, Walter Malone, Tammie Nelson, Benjamin Nebgen
Publikováno v:
Journal of Chemical Theory and Computation. 16:5771-5783
We present a versatile new code released for open community use, the nonadiabatic excited state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic excited state molecular dynamics using several semiempirical Hamiltonian m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b79bc517f6f80ea42cef56ddf2204626
https://doi.org/10.1021/acs.jctc.0c00248
https://doi.org/10.1021/acs.jctc.0c00248
Autor:
Sergei Tretiak, Benjamin Nebgen, Alexander J. White, Tammie Nelson, Dmitry Mozyrsky, Josiah A. Bjorgaard, Yu Zhang, Andrew E. Sifain, Adrian E. Roitberg, Sebastian Fernandez-Alberti
Publikováno v:
Chemical reviews. 120(4)
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 beyond the Born-Oppenheimer a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33d36f7cdde1bd4176cc6e53710aea44
https://pubmed.ncbi.nlm.nih.gov/32040312
https://pubmed.ncbi.nlm.nih.gov/32040312
Autor:
Thomas W. Myers, Andrew E. Sifain, R. Jason Scharff, Oleg V. Prezhdo, Sergei Tretiak, Josiah A. Bjorgaard, David E. Chavez, Jackie M. Veauthier
Publikováno v:
The Journal of Physical Chemistry C. 120:28762-28773
Time-dependent density functional theory was used to investigate optical absorption of novel Fe(II) coordination complexes with tetrazine ligands. These octahedral compounds absorb near-infrared (NIR) light and can be applied as secondary explosives
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05d2a5f26292091f9b2b963359e20c98
https://doi.org/10.1021/acs.jpcc.6b10333
https://doi.org/10.1021/acs.jpcc.6b10333
Autor:
Sergei Tretiak, Susan K. Hanson, Kathryn E. Brown, Jacqueline M. Veauthier, David E. Chavez, Josiah A. Bjorgaard, Thomas W. Myers, R. Jason Scharff
Publikováno v:
Journal of the American Chemical Society. 138:4685-4692
The synthesis and characterization of air stable Fe(II) coordination complexes with tetrazine and triazolo-tetrazine ligands and perchlorate counteranions have been achieved. Time-dependent density functional theory (TD-DFT) was used to model the str
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32b1ef47ada36b5c0d9e96ed54fe7092
https://doi.org/10.1021/jacs.6b02155
https://doi.org/10.1021/jacs.6b02155
Autor:
Alexander J. White, Josiah A. Bjorgaard, Benjamin Nebgen, Oleg V. Prezhdo, Tammie Nelson, Brendan J. Gifford, Sebastian Fernandez-Alberti, David W. Gao, Sergei Tretiak, Andrew E. Sifain, Adrian E. Roitberg
Solvation can be modeled implicitly by embedding the solute in a dielectric cavity. This approach models the induced surface charge density at the solute-solvent boundary, giving rise to extra Coulombic interactions. Herein, the Nonadiabatic EXcited-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48bad8571672f3fc09a129a0315b519d
http://pubs.acs.org/doi/10.1021/acs.jctc.8b00103
http://pubs.acs.org/doi/10.1021/acs.jctc.8b00103
Publikováno v:
Journal of chemical theory and computation. 14(2)
An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ed32348d8788d5169d8eeb7fe3ef3d6
https://pubmed.ncbi.nlm.nih.gov/29316401
https://pubmed.ncbi.nlm.nih.gov/29316401
Publikováno v:
AIP Conference Proceedings.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c78cf60f69229ab1103eaa0fb96f8fc5
https://doi.org/10.1063/1.5044844
https://doi.org/10.1063/1.5044844
Autor:
V. Kuzmenko, Kirill A. Velizhanin, Kirill P. Kalinin, Tammie Nelson, Josiah A. Bjorgaard, Sergei Tretiak
Publikováno v:
Chemical Physics Letters. :66-69
An efficient method of treating solvent effects in excited state molecular dynamics (ESMD) is implemented and tested by exploring the solvatochromic effects in substituted p -phenylene vinylene oligomers. A continuum solvent model is used which has v
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79f6ae08f20c7fb028a99c9597f8407a
https://doi.org/10.1016/j.cplett.2015.04.030
https://doi.org/10.1016/j.cplett.2015.04.030
Autor:
Muhammet E. Köse, Josiah A. Bjorgaard
Publikováno v:
RSC Advances. 5:8432-8445
This review describes exciton diffusion simulation strategies in condensed phase organic semiconductors. Methods for calculating energy transfer rate constants are discussed along with procedures for how to account for energetic disorder. Exciton dif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67a5695124d3c22f0358bda3d9fd5f45
https://doi.org/10.1039/c4ra12409j
https://doi.org/10.1039/c4ra12409j