Zobrazeno 1 - 10
of 57
pro vyhledávání: '"Charlotte E. Hinkle"'
Autor:
Stephen Rieth, Zhong Li, Charlotte E. Hinkle, Carmen X. Guzman, Jungeun J. Lee, Samer I. Nehme, Adam B. Braunschweig
Publikováno v:
The Journal of Physical Chemistry C. 117:11347-11356
A quantitative model that describes the assembly of diketopyrrolopyrrole-based donors and a perylenediimide acceptor into chiral superstructures, as a result of both hydrogen bonding and π•••π stacking. This model provides thermodynamic param
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf91bee2754a44b1bfdb11ee375c8208
https://doi.org/10.1021/jp400918z
https://doi.org/10.1021/jp400918z
Autor:
Anne B. McCoy, Charlotte E. Hinkle
Publikováno v:
The Journal of Physical Chemistry A. 116:4687-4694
Diffusion Monte Carlo is used to investigate the anharmonic zero-point energy corrected energies for the CH(3)(+) + H(2)→ CH(5)(+) → CH(3)(+) + H(2) process as a function of the center of mass separation of the two fragments. In addition to the t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd350b6a9cff3912248dd191aebc7eac
https://doi.org/10.1021/jp3014157
https://doi.org/10.1021/jp3014157
Publikováno v:
Journal of Molecular Spectroscopy. 268:189-198
The lowest energy ro-vibrational states of CH 5 + and its deuterated isotopologues with J ⩽ 1 are investigated using Diffusion Monte Carlo. The energies of the excited states are consistent with earlier calculations, and the rotational energies are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a9ca191bbfc3c9fe5605ce8c2e96d7c
https://doi.org/10.1016/j.jms.2011.04.024
https://doi.org/10.1016/j.jms.2011.04.024
Autor:
Anne B. McCoy, Charlotte E. Hinkle
Publikováno v:
The Journal of Physical Chemistry Letters. 1:562-567
A method for evaluating anharmonic corrections to energies along a minimum energy path is developed and described. The approach is based upon the Diffusion Monte Carlo theory as initially developed by Anderson. Diffusion Monte Carlo has been shown to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b3c4dda2aac1df363ae8c334ae95307
https://doi.org/10.1021/jz900300u
https://doi.org/10.1021/jz900300u
Autor:
Charlotte E. Hinkle, Anne B. McCoy
Publikováno v:
The Journal of Physical Chemistry A. 113:4587-4597
Using diffusion Monte Carlo, five vibrational excited states of CH(5)(+) and CD(5)(+) are evaluated and analyzed. Here, we focus on the fundamentals in the five modes that are generated by requiring that the wave functions change sign at specified va
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a31653bee2a44301d429f5d32327d33
https://doi.org/10.1021/jp8112733
https://doi.org/10.1021/jp8112733
Autor:
Shigenori Tanaka, Stuart M. Rothstein, William A. Lester, James B. Anderson, Jaron T. Krogel, David M. Ceperley, Akira Nakayama, Tetsuya Taketsugu, Norm M. Tubman, Jonathan L. DuBois, Berni J. Alder, Peter Reinhardt, Julien Toulouse, Roland Assaraf, C. J. Umrigar, Philip E. Hoggan, Arne Lüchow, René Petz, Shuming Hu, Kevin Rasch, Lubos Mitas, Kenta Hongo, Ryo Maezono, Mark A. Watson, Toshiaki Iitaka, Alán Aspuru-Guzik, A. Ambrosetti, F. Pederiva, E. Lipparini, L. Mitas, S. A. Alexander, Sumita Datta, R. L. Coldwell, Anne B. McCoy, Charlotte E. Hinkle, Andrew S. Petit, Yukiumi Kita, Masanori Tachikawa, Shinichi Miura, Takatoshi Fujita, Masa-Aki Kusa, Takayuki Fujiwara, Yuji Mochizuki, D. Yu. Zubarev, W. A. Lester
Publikováno v:
ACS Symposium Series ISBN: 9780841227507
ACS Symposium Series
ACS Symposium Series
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2156162ebfd0bd9a69596b4b45d7dff2
https://doi.org/10.1021/bk-2012-1094.ch012
https://doi.org/10.1021/bk-2012-1094.ch012
Autor:
Anne B. McCoy, Charlotte E. Hinkle
Publikováno v:
The journal of physical chemistry. A. 112(10)
The spectroscopy and dynamics of protonated methane have been of long-standing interest due to the unusual and highly fluxional behavior of CH5+. This reflects the fact that the ground-state wave function for CH5+ has nearly equal amplitude at the 12
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::398cda19e9d1556971a9d8e14039385c
https://pubmed.ncbi.nlm.nih.gov/18251525
https://pubmed.ncbi.nlm.nih.gov/18251525
Publikováno v:
The Journal of Physical Chemistry A. 111:2033-2034
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e76a05d11a350ac5a85cad41e161b704
https://doi.org/10.1021/jp067486b
https://doi.org/10.1021/jp067486b
Autor:
Pamela C. Douglass, Brooks H. Pate, Ellen L. Mierzejewski, Hyun S. Yoo, Charlotte E. Hinkle, Steven T. Shipman
Publikováno v:
Physical Chemistry Chemical Physics. 9:4572
Ultrafast mid-IR transient absorption spectroscopy has been used to study the vibrational dynamics of hydrogen-bonded cyclic dimers of trifluoroacetic acid and formic acid in both the gas and solution phases (0.05 M in CCl(4)). Ultrafast excitation o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::529b80795b48db7dd28818c48e732463
https://doi.org/10.1039/b704900e
https://doi.org/10.1039/b704900e