Zobrazeno 1 - 10
of 37
pro vyhledávání: '"Kochise Bennett"'
Publikováno v:
Structural Dynamics, Vol 4, Iss 5, Pp 054101-054101-14 (2017)
We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified, representing (in d
Externí odkaz:
https://doaj.org/article/97a1def7804c49549ab77bfa3ea24264
Publikováno v:
New Journal of Physics, Vol 15, Iss 8, p 083049 (2013)
Multi-exciton Green's functions and scattering matrices in many-fermion systems are calculated using a quasiparticle approach based on a generalized Bethe–Salpeter equation. The simulation protocol only requires numerical diagonalization of the sin
Externí odkaz:
https://doaj.org/article/3e8e0a06a4864c34989f8c6fd772e5d0
Autor:
Daniela Ushizima, Shuai Liu, Teresa Head-Gordon, Alexander Hexemer, Tim Stauch, Martin Head-Gordon, Kochise Bennett, Jie Li, Brad Ganoe
Publikováno v:
The journal of physical chemistry letters, vol 10, iss 16
We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe di
Autor:
N. Stavrias, Claudius Hoberg, Federico Sebastiani, Thorsten Ockelmann, Teresa Head-Gordon, Alejandro Colchero, Kochise Bennett, Gerhard Schwaab, Luis Ruiz Pestana, Martina Havenith, Ellen M. Adams, Fabio Novelli
Publikováno v:
Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 124, 24, pp. 4989-5001
Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 124, 4989-5001
The Journal of Physical Chemistry B
Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 124, 4989-5001
The Journal of Physical Chemistry B
Tracking the excitation of water molecules in the homogeneous liquid is challenging due to the ultrafast dissipation of rotational excitation energy through the hydrogen-bonded network. Here we demonstrate strong transient anisotropy of liquid water
Autor:
Kochise Bennett, Shaul Mukamel
Publikováno v:
Chemical Physics. 481:54-59
In the semiclassical theory of multidimensional spectroscopy, which describes a classical field coupled to quantum matter, n-th order signals are calculated as a convolution of n spectral field envelopes and an n-th order matter response function whi
Publikováno v:
Journal of Chemical Theory and Computation. 12:740-752
We present a hierarchy of Fermi golden rules (FGRs) that incorporate strongly coupled electronic/nuclear dynamics in time-resolved photoelectron spectroscopy (TRPES) signals at different levels of theory. Expansion in the joint electronic and nuclear
Publikováno v:
Faraday Discussions. 194:259-282
Violations of the Born-Oppenheimer approximation (BOA) and the consequent nonadiabatic dynamics have long been an object of intense study. Recently, such dynamics have been induced via strong coupling of the molecule to a high-amplitude (spatially co
Publikováno v:
The journal of physical chemistry. A. 122(32)
The photoinduced spin crossover dynamics of transition metal complexes is of fundamental scientific importance and is used for sensor device applications and solar energy harvesting. Current X-ray and optical spectroscopy experiments for [FeII(bpy)3]
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, vol 115, iss 26
Ultrafast time-resolved X-ray scattering, made possible by free-electron laser sources, provides a wealth of information about electronic and nuclear dynamical processes in molecules. The technique provides stroboscopic snapshots of the time-dependen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6dd3eb71a6157c54bf80e5cac408b9b
https://escholarship.org/uc/item/74d1710b
https://escholarship.org/uc/item/74d1710b
Publikováno v:
Physical review letters, vol 120, iss 24
X-ray diffraction from molecules in the ground state produces an image of their charge density, and time-resolved x-ray diffraction can thus monitor the motion of the nuclei. However, the density change of excited valence electrons upon optical excit