The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations (English)
- New search for: Goli, Mohammad
- New search for: Shahbazian, Shant
- New search for: Goli, Mohammad
- New search for: Shahbazian, Shant
In:
Theoretical Chemistry Accounts
;
131
, 5
;
1-19
;
2012
- Article (Journal) / Electronic Resource
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Title:The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
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Contributors:Goli, Mohammad ( author ) / Shahbazian, Shant ( author )
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Published in:Theoretical Chemistry Accounts ; 131, 5 ; 1-19
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Publisher:
- New search for: Springer-Verlag
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Place of publication:Berlin/Heidelberg
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Publication date:2012-04-29
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Size:19 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 131, Issue 5
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Ab initio parametrized polarizable force field for rutile-type $ SnO_{2} $Miiller, Wojciech / Kearley, Gordon J. / Ling, Chris D. et al. | 2012
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Insights into conformational changes of procarboxypeptidase A and B from simulations: a plausible explanation for different intrinsic activityJitonnom, Jitrayut / Mulholland, Adrian J. et al. | 2012
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Electronic spectra of EuF studied by a four-component relativistic configuration interaction methodYamamoto, Shigeyoshi / Tatewaki, Hiroshi / Moriyama, Hiroko et al. | 2012
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Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approachDamasceno, Marcus V. A. / Costa Cabral, Benedito J. / Coutinho, Kaline et al. | 2012
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Ab initio investigation of the structural stability and optical properties of low-density amorphous carbon doped with N, B, and FeBauschlicher, Charles W. / Lawson, John W. et al. | 2012
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Tuning of the anion–π interactionBauzá, Antonio / Quiñonero, David / Deyà, Pere M. / Frontera, Antonio et al. | 2012
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Core correlating basis functions for elements 31–118Dyall, Kenneth G. et al. | 2012
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DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: $ pK_{a} $ assignment and UV–vis spectroscopyAmat, Anna / Fantacci, Simona / De Angelis, Filippo / Carlotti, Benedetta / Elisei, Fausto et al. | 2012
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Effects of mutations on the absorption spectra of copper proteins: a QM/MM studyMonari, Antonio / Very, Thibaut / Rivail, Jean-Louis / Assfeld, Xavier et al. | 2012
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A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in waterGester, Rodrigo M. / Georg, Herbert C. / Fonseca, Tertius L. / Provasi, Patricio F. / Canuto, Sylvio et al. | 2012
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Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulationsWu, Xiaomin / Yang, Gang / Zhou, Lijun et al. | 2012
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Theoretical and experimental investigation on the near-infrared and UV–vis spectral regions of a newly synthesized triarylamine electrochromic systemDe Simone, Bruna Clara / Quartarolo, Angelo Domenico / Cospito, Sante / Veltri, Lucia / Chidichimo, Giuseppe / Russo, Nino et al. | 2012
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The two-component quantum theory of atoms in molecules (TC-QTAIM): foundationsGoli, Mohammad / Shahbazian, Shant et al. | 2012
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Methods of continuous translation of the origin of the current density revisitedLazzeretti, P. et al. | 2012