Zobrazeno 1 - 10
of 112
pro vyhledávání: '"Gregory J O, Beran"'
Publikováno v:
The journal of physical chemistry. A, vol 127, iss 12
Ab initio predictions of chemical shifts and electric field gradient (EFG) tensor components are frequently used to help interpret solid-state nuclear magnetic resonance (NMR) experiments. Typically, these predictions employ density functional theory
Publikováno v:
Crystal Growth & Design. 23:1179-1188
Autor:
Cameron J. Cook, Wangxiang Li, Brandon F. Lui, Thomas J. Gately, Rabih O. Al-Kaysi, Leonard J. Mueller, Christopher J. Bardeen, Gregory J. O. Beran
Publikováno v:
Chemical science, vol 14, iss 4
Photomechanical molecular crystals have garnered attention for their ability to transform light into mechanical work, but difficulties in characterizing the structural changes and mechanical responses experimentally have hindered the development of p
Autor:
Thomas J. Gately, Cameron Cook, Raghad Almuzarie, Imadul Islam, Zachary Gardner, Robbie J. Iuliucci, Rabih O. Al-Kaysi, Gregory J. O. Beran, Christopher J. Bardeen
Publikováno v:
Crystal Growth & Design. 22:7298-7307
Publikováno v:
Molecular Physics.
Autor:
Gregory J. O. Beran, Luther Wang, Sean D. Moore, James K. Harper, Joshua D. Hartman, Alexander B. Elliott
Publikováno v:
ChemPhysChem. 22:1008-1017
The ability to theoretically predict accurate NMR chemical shifts in solids is increasingly important due to the roles such shifts play in selecting among proposed model structures. Here, two theoretical methods are evaluated for their ability to ass
Autor:
Thomas J. Gately, Connor J. Easley, Rabih O. Al-Kaysi, Imadul Islam, Gregory J. O. Beran, Christopher J. Bardeen, Watit Sontising
Publikováno v:
CrystEngComm. 23:5931-5943
9-Anthracene carboxylic acid derivatives comprise a family of thermally reversible photomechanical molecular crystals. The photomechanical response relies on a [4 + 4] photodimerization followed by dissociation that occurs on timescales of seconds to
Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies
Publikováno v:
Journal of Materials Chemistry C. 9:2848-2857
The exceptionally high carrier mobility of rubrene derives from the combination of its intrinsic electronic properties and favorable crystal packing that facilitates charge transport. Unlike the planar conformations adopted by rubrene single crystals
Autor:
Joshua D. Hartman, Adam D. Gill, Ryan C. Hayward, Wenwen Xu, Kevin R. Chalek, Fei Tong, Lingyan Zhu, Alviclér Magalhães, Chen Yang, Richard J. Hooley, Xinning Dong, Leonard J. Mueller, Rabih O. Al-Kaysi, Gregory J. O. Beran, Ryan A. Kudla, Christopher J. Bardeen
Publikováno v:
Chemical Science
Chemical science, vol 12, iss 1
Chemical science, vol 12, iss 1
Crystals composed of photoreactive molecules represent a new class of photomechanical materials with the potential to generate large forces on fast timescales. An example is the photodimerization of 9-tert-butyl-anthracene ester (9TBAE) in molecular
Publikováno v:
Crystal Growth & Design. 20:4875-4881
Crystal structure prediction driven by density functional theory has become an increasingly useful tool for the pharmaceutical industry and others interested in understanding and controlling organi...