Literature DB >> 21397119

Chemical shift tensors: theory and application to molecular structural problems.

Julio C Facelli1.   

Abstract

Entities:  

Mesh：

Year:  2010        PMID： 21397119      PMCID： PMC3058154          DOI： 10.1016/j.pnmrs.2010.10.003

Source DB:  PubMed          Journal:  Prog Nucl Magn Reson Spectrosc        ISSN： 0079-6565            Impact factor:   9.795


× No keyword cloud information.
  74 in total

1.  Microwave spectroscopy and nuclear magnetic resonance spectroscopy--what is the connection?

Authors:  David L Bryce; Roderick E Wasylishen
Journal:  Acc Chem Res       Date:  2003-05       Impact factor: 22.384

2.  A semiempirical generalized gradient approximation exchange-correlation functional.

Authors:  Thomas W Keal; David J Tozer
Journal:  J Chem Phys       Date:  2004-09-22       Impact factor: 3.488

3.  Resolving structures from powders by NMR crystallography using combined proton spin diffusion and plane wave DFT calculations.

Authors:  Chris J Pickard; Elodie Salager; Guido Pintacuda; Bénédicte Elena; Lyndon Emsley
Journal:  J Am Chem Soc       Date:  2007-06-28       Impact factor: 15.419

4.  Ab initio calculations of NMR chemical shifts.

Authors:  Leah B Casabianca; Angel C de Dios
Journal:  J Chem Phys       Date:  2008-02-07       Impact factor: 3.488

5.  Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory.

Authors:  Matthias Beer; Christian Ochsenfeld
Journal:  J Chem Phys       Date:  2008-06-14       Impact factor: 3.488

6.  Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches.

Authors:  Yunlong Xiao; Wenjian Liu; Lan Cheng; Daoling Peng
Journal:  J Chem Phys       Date:  2007-06-07       Impact factor: 3.488

7.  Protein backbone angle restraints from searching a database for chemical shift and sequence homology.

Authors:  G Cornilescu; F Delaglio; A Bax
Journal:  J Biomol NMR       Date:  1999-03       Impact factor: 2.835

8.  Carbonates, thiocarbonates, and the corresponding monoalkyl derivatives: III. The 13C chemical shift tensors in potassium carbonate, bicarbonate and related monomethyl derivatives.

Authors:  Dirk Stueber; Anita M Orendt; Julio C Facelli; Robert W Parry; David M Grant
Journal:  Solid State Nucl Magn Reson       Date:  2002-08       Impact factor: 2.293

9.  A combined experimental and quantum chemistry study of selenium chemical shift tensors.

Authors:  Bryan A Demko; Klaus Eichele; Roderick E Wasylishen
Journal:  J Phys Chem A       Date:  2006-12-21       Impact factor: 2.781

10.  Prediction of (207)Pb NMR parameters for the solid ionic lead(II) halides using the relativistic ZORA-DFT formalism: Comparison with the lead-containing molecular systems.

Authors:  O Dmitrenko; Shi Bai; C Dybowski
Journal:  Solid State Nucl Magn Reson       Date:  2008-08-30       Impact factor: 2.293
View more
  10 in total

1.  Investigation of backbone dynamics and local geometry of bio-molecules using calculated NMR chemical shifts and anisotropies.

Authors:  Ulrich Sternberg; Raiker Witter
Journal:  J Biomol NMR       Date:  2019-10-23       Impact factor: 2.835

2.  The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized 89 Y Complexes and Their Solution Structures.

Authors:  Yixun Xing; Ashish K Jindal; Martín Regueiro-Figueroa; Mariane Le Fur; Nelly Kervarec; Piyu Zhao; Zoltan Kovacs; Laura Valencia; Paulo Pérez-Lourido; Raphaël Tripier; David Esteban-Gómez; Carlos Platas-Iglesias; A Dean Sherry
Journal:  Chemistry       Date:  2016-10-10       Impact factor: 5.236

3.  Conformational and NMR study of some furan derivatives by DFT methods.

Authors:  David Santos-Carballal; Reynier Suardíaz; Rachel Crespo-Otero; Leandro González; Carlos S Pérez
Journal:  J Mol Model       Date:  2013-08-22       Impact factor: 1.810

Review 4.  Limitations and extensions of the lock-and-key principle: differences between gas state, solution and solid state structures.

Authors:  Hans-Jörg Schneider
Journal:  Int J Mol Sci       Date:  2015-03-25       Impact factor: 5.923

5.  Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR Crystallography.

Authors:  Xiaozhou Li; Lukas Tapmeyer; Michael Bolte; Jacco van de Streek
Journal:  Chemphyschem       Date:  2016-06-08       Impact factor: 3.102

6.  Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase α-aminoacrylate intermediate.

Authors:  Jacob B Holmes; Viktoriia Liu; Bethany G Caulkins; Eduardo Hilario; Rittik K Ghosh; Victoria N Drago; Robert P Young; Jennifer A Romero; Adam D Gill; Paul M Bogie; Joana Paulino; Xiaoling Wang; Gwladys Riviere; Yuliana K Bosken; Jochem Struppe; Alia Hassan; Jevgeni Guidoulianov; Barbara Perrone; Frederic Mentink-Vigier; Chia-En A Chang; Joanna R Long; Richard J Hooley; Timothy C Mueser; Michael F Dunn; Leonard J Mueller
Journal:  Proc Natl Acad Sci U S A       Date:  2022-01-11       Impact factor: 11.205

7.  Experimental and Computational Study of Novel Pyrazole Azo Dyes as Colored Materials for Light Color Paints.

Authors:  Sabina Nitu; Marius Silviu Milea; Sorina Boran; Giannin Mosoarca; Alina D Zamfir; Simona Popa; Simona Funar-Timofei
Journal:  Materials (Basel)       Date:  2022-08-11       Impact factor: 3.748

8.  Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity.

Authors:  Felix Plasser; Florian Glöcklhofer
Journal:  European J Org Chem       Date:  2021-05-05

Review 9.  Predictive and mechanistic multivariate linear regression models for reaction development.

Authors:  Celine B Santiago; Jing-Yao Guo; Matthew S Sigman
Journal:  Chem Sci       Date:  2018-01-23       Impact factor: 9.825

10.  Lanthanide(III) Complexes Based on an 18-Membered Macrocycle Containing Acetamide Pendants. Structural Characterization and paraCEST Properties.

Authors:  Goretti Castro; Gaoji Wang; Tanja Gambino; David Esteban-Gómez; Laura Valencia; Goran Angelovski; Carlos Platas-Iglesias; Paulo Pérez-Lourido
Journal:  Inorg Chem       Date:  2021-01-20       Impact factor: 5.165
  10 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.