Zobrazeno 1 - 10
of 44
pro vyhledávání: '"Joshua D. Hartman"'
Publikováno v:
Frontiers in Chemistry, Vol 9 (2021)
Modern approaches for calculating electric field gradient (EFF) tensors in molecular solids rely upon plane-wave calculations employing periodic boundary conditions (PBC). In practice, models employing PBCs are limited to generalized gradient approxi
Externí odkaz:
https://doaj.org/article/695e17415a214b9fb0be0206d8d1297f
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:
Magnetic Resonance in Chemistry. 61:253-267
Publikováno v:
Magnetic resonance in chemistry : MRCREFERENCES.
Nuclear quadrupole resonances for
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:
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
Autor:
Joshua D. Hartman, James K. Harper
Publikováno v:
Solid State Nuclear Magnetic Resonance. 122:101832
Ab initio methods for predicting NMR parameters in the solid state are an essential tool for assigning experimental spectra and play an increasingly important role in structural characterizations. Recently, a molecular correction (MC) technique has b
Autor:
Gregory J. O. Beran, Joshua D. Hartman
Publikováno v:
Solid State Nuclear Magnetic Resonance. 96:10-18
Standard nuclear magnetic resonance (NMR) spectroscopy experiments measure isotropic chemical shifts, but measuring the chemical shielding anisotropy (CSA) tensor can provide additional insights into solid state chemical structures. Interpreting the
Autor:
Luther, Wang, Alexander B, Elliott, Sean D, Moore, Gregory J O, Beran, Joshua D, Hartman, James K, Harper
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 22(10)
The ability to theoretically predict accurate NMR chemical shifts in solids is increasingly important due to the role such shifts play in selecting among proposed model structures. Herein, two theoretical methods are evaluated for their ability to as
Autor:
Robert P. Young, Joshua D. Hartman, Gregory J. O. Beran, Sarah E. Soss, Robbie J. Iuliucci, James K. Harper, Peter F. Flynn, Leonard J. Mueller
Publikováno v:
ChemPhysChem. 18:2225-2232
NMR studies measuring the chemical shift tensors are increasingly being employed to assign structure in difficult-to-crystallize solids. For small organic molecules, such studies usually focus on 13C sites, but proteins and peptides are more commonly