Literature DB >> 11848983

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spinminus signSpin Coupling Constants.

Trygve Helgaker1, Michał Jaszuński, Kenneth Ruud.   

Abstract

Year:  1999        PMID： 11848983     DOI： 10.1021/cr960017t

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  38 in total

1.  Modeling 2hJiso(N, N) in nucleic acid base pairs: ab initio characterization of the 2hJ(N, N) tensor in the methyleneimine dimer as a function of hydrogen bond geometry.

Authors:  D L Bryce; R E Wasylishen
Journal:  J Biomol NMR       Date:  2001-04       Impact factor: 2.835

2.  Ab initio DFT study of bisphosphonate derivatives as a drug for inhibition of cancer: NMR and NQR parameters.

Authors:  Hussein Aghabozorg; Beheshteh Sohrabi; Sara Mashkouri; Hamid Reza Aghabozorg
Journal:  J Mol Model       Date:  2011-06-02       Impact factor: 1.810

3.  Unblocked statistical-coil tetrapeptides in aqueous solution: quantum-chemical computation of the carbon-13 NMR chemical shifts.

Authors:  Jorge A Vila; Héctor A Baldoni; Daniel R Ripoll; Harold A Scheraga
Journal:  J Biomol NMR       Date:  2003-06       Impact factor: 2.835

4.  Unblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: a theoretical study.

Authors:  Jorge A Vila; Daniel R Ripoll; Héctor A Baldoni; Harold A Scheraga
Journal:  J Biomol NMR       Date:  2002-11       Impact factor: 2.835

5.  Hydrogen bonding in the active site of ketosteroid isomerase: electronic inductive effects and hydrogen bond coupling.

Authors:  Philip Hanoian; Paul A Sigala; Daniel Herschlag; Sharon Hammes-Schiffer
Journal:  Biochemistry       Date:  2010-11-12       Impact factor: 3.162

6.  Molecular structure and vibrational and chemical shift assignments of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione by DFT and ab initio HF calculations.

Authors:  Muharrem Dinçer; Davut Avci; Mehmet Sekerci; Yusuf Atalay
Journal:  J Mol Model       Date:  2008-06-26       Impact factor: 1.810

7.  Natural bond orbital/natural J-coupling study of vicinal couplings.

Authors:  José M García de la Vega; Jesús San Fabián
Journal:  J Mol Model       Date:  2014-06-20       Impact factor: 1.810

8.  Structural determination of complex natural products by quantum mechanical calculations of (13)C NMR chemical shifts: development of a parameterized protocol for terpenes.

Authors:  Ana Carolina Ferreira de Albuquerque; Daniel Joras Ribeiro; Mauro Barbosa de Amorim
Journal:  J Mol Model       Date:  2016-07-16       Impact factor: 1.810

Review 9.  Chemical shifts in biomolecules.

Authors:  David A Case
Journal:  Curr Opin Struct Biol       Date:  2013-02-17       Impact factor: 6.809

10.  Analysis of one-bond Se-Se nuclear couplings in diselenides and 1,2-diselenoles on the basis of molecular orbital theory: torsional angular dependence, electron density influence, and origin in j(Se, Se).

Authors:  Akito Tanioku; Satoko Hayashi; Waro Nakanishi
Journal:  Bioinorg Chem Appl       Date:  2009-08-06       Impact factor: 7.778
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