Pseudosymmetry analysis of molecular orbitals (English)
- New search for: Casanova, David
- New search for: Casanova, David
- New search for: Alemany, Pere
- New search for: Falceto, Andrés
- New search for: Carreras, Abel
- New search for: Alvarez, Santiago
In:
Journal of computational chemistry
;
34
, 15
; 1321-1331
;
2013
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ISSN:
- Article (Journal) / Print
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Title:Pseudosymmetry analysis of molecular orbitals
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Contributors:
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Published in:Journal of computational chemistry ; 34, 15 ; 1321-1331
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Publisher:
- New search for: Wiley
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Place of publication:New York, NY
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Publication date:2013
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 770/3155/3600
- New search for: 35.05 / 35.05
- Further information on Basic classification
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Keywords:
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Classification:
Local classification TIB: 770/3155/3600 BKL: 35.05 / 35.05 Mathematische Chemie, chemische Statistik -
Source:
Table of contents – Volume 34, Issue 15
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.
- 1271
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A partition function‐based weighting scheme in force field parameter development using ab initio calculation results in global configurational spaceWu, Yao / Dai, Xiaodong / Huang, Niu / Zhao, Lifeng et al. | 2013
- 1283
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Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX typeCastro, Maria Ana / Roitberg, Adrian E. / Cukiernik, Fabio D. et al. | 2013
- 1291
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Search of truncation of (N−1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via fock‐space coupled cluster approachAdhikari, Kalipada / Chattopadhyay, Sudip / De, Barin Kumar / Sharma, Amitava / Nath, Ranendu Kumar / Sinha, Dhiman et al. | 2013
- 1311
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Local hartree–fock orbitals using a three‐level optimization strategy for the energyHøyvik, Ida‐Marie / Jansik, Branislav / Kristensen, Kasper / Jørgensen, Poul et al. | 2013
- 1321
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Pseudosymmetry analysis of molecular orbitalsCasanova, David / Alemany, Pere / Falceto, Andrés / Carreras, Abel / Alvarez, Santiago et al. | 2013
- 1332
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Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane‐water partition coefficientsJakobtorweihen, Sven / Ingram, Thomas / Smirnova, Irina et al. | 2013
- 1341
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Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non‐covalent dimers? A benchmark study using gaussian09Remya, Karunakaran / Suresh, Cherumuttathu H. et al. | 2013
- 1354
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Comparative assessment of computational methods for the determination of solvation free energies in alcohol‐based moleculesMartins, Silvia A. / Sousa, Sergio F. et al. | 2013
- i
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Cover Image, Volume 34, Issue 15| 2013
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Inside Cover, Volume 34, Issue 15| 2013