相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory
Dmitry Skachkov et al.
CANADIAN JOURNAL OF CHEMISTRY (2011)
NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
Aymeric Sadoc et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
Christoph Friedrich et al.
PHYSICAL REVIEW B (2011)
Solid-state NMR calculations for metal oxides and gallates: Shielding and quadrupolar parameters for perovskites and related phases
Derek S. Middlemiss et al.
JOURNAL OF MAGNETIC RESONANCE (2010)
High-Resolution 19F MAS NMR Spectroscopy: Structural Disorder and Unusual J Couplings in a Fluorinated Hydroxy-Silicate
John M. Griffin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Ab initio converse NMR approach for pseudopotentials
D. Ceresoli et al.
PHYSICAL REVIEW B (2010)
A converse approach to the calculation of NMR shielding tensors
T. Thonhauser et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method
Valery Weber et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
19F Chemical Shift of Crystalline Metal Fluorides: Theoretical Predictions Based on Periodic Structure Models
Anmin Zheng et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Polymorphs and Colors of Polydiacetylenes: A First Principles Study
Jean-Sebastien Filhol et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Quantifying weak hydrogen bonding in uracil and 4-cyano-4′-ethynylbiphenyl:: A combined computational and experimental investigation of NMR chemical shifts in the solid state
Anne-Christine Uldry et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
Jonathan R. Yates et al.
PHYSICAL REVIEW B (2007)
NMR crystallography of oxybuprocaine hydrochloride, Modification II
Robin K. Harris et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
23Na multiple-quantum MAS NMR of the perovskites NaNbO3 and NaTaO3
Sharon E. Ashbrook et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Accurate first principles prediction of 17O NMR parameters in SiO2:: Assignment of the zeolite ferrierite spectrum
M Profeta et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Efficient linearization of the augmented plane-wave method -: art. no. 195134
GKH Madsen et al.
PHYSICAL REVIEW B (2001)
Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site
S Piana et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
All-electron magnetic response with pseudopotentials: NMR chemical shifts
CJ Pickard et al.
PHYSICAL REVIEW B (2001)
A new ab-initio approach for NMR chemical shifts in periodic systems
D Sebastiani et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Density functional theory study of the structure and 13C chemical shifts of retinylidene iminium salts
F Buda et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)
Si-O-Si bond-angle distribution in vitreous silica from first-principles 29Si NMR analysis
F Mauri et al.
PHYSICAL REVIEW B (2000)
NMR chemical shifts of ice and liquid water: The effects of condensation
BG Pfrommer et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
An alternative way of linearizing the augmented plane-wave method
E Sjostedt et al.
SOLID STATE COMMUNICATIONS (2000)