4.6 Article

Calculations of NMR chemical shifts with APW-based methods

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。
Article Chemistry, Physical

NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations

Aymeric Sadoc et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Materials Science, Multidisciplinary

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)

Article Biochemical Research Methods

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)

Article Chemistry, Multidisciplinary

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)

Article Materials Science, Multidisciplinary

Ab initio converse NMR approach for pseudopotentials

D. Ceresoli et al.

PHYSICAL REVIEW B (2010)

Article Chemistry, Physical

A converse approach to the calculation of NMR shielding tensors

T. Thonhauser et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method

Valery Weber et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

19F Chemical Shift of Crystalline Metal Fluorides: Theoretical Predictions Based on Periodic Structure Models

Anmin Zheng et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2009)

Article Chemistry, Multidisciplinary

Polymorphs and Colors of Polydiacetylenes: A First Principles Study

Jean-Sebastien Filhol et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Materials Science, Multidisciplinary

Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials

Jonathan R. Yates et al.

PHYSICAL REVIEW B (2007)

Article Chemistry, Physical

NMR crystallography of oxybuprocaine hydrochloride, Modification II

Robin K. Harris et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

23Na multiple-quantum MAS NMR of the perovskites NaNbO3 and NaTaO3

Sharon E. Ashbrook et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Chemistry, Multidisciplinary

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)

Article Materials Science, Multidisciplinary

Efficient linearization of the augmented plane-wave method -: art. no. 195134

GKH Madsen et al.

PHYSICAL REVIEW B (2001)

Article Chemistry, Multidisciplinary

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)

Article Materials Science, Multidisciplinary

All-electron magnetic response with pseudopotentials: NMR chemical shifts

CJ Pickard et al.

PHYSICAL REVIEW B (2001)

Article Chemistry, Physical

A new ab-initio approach for NMR chemical shifts in periodic systems

D Sebastiani et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Physical

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)

Article Materials Science, Multidisciplinary

Si-O-Si bond-angle distribution in vitreous silica from first-principles 29Si NMR analysis

F Mauri et al.

PHYSICAL REVIEW B (2000)

Article Chemistry, Multidisciplinary

NMR chemical shifts of ice and liquid water: The effects of condensation

BG Pfrommer et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)

Article Physics, Condensed Matter

An alternative way of linearizing the augmented plane-wave method

E Sjostedt et al.

SOLID STATE COMMUNICATIONS (2000)