Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron Distribution (Englisch)
- Neue Suche nach: Nalewajski, Roman F.
- Neue Suche nach: Broniatowska, Elżbieta
- Neue Suche nach: Nalewajski, Roman F.
- Neue Suche nach: Broniatowska, Elżbieta
In:
Theoretical Chemistry Accounts
;
117
, 1
; 7-27
;
2006
-
ISSN:
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron Distribution
-
Beteiligte:Nalewajski, Roman F. ( Autor:in ) / Broniatowska, Elżbieta ( Autor:in )
-
Erschienen in:Theoretical Chemistry Accounts ; 117, 1 ; 7-27
-
Verlag:
- Neue Suche nach: Springer-Verlag
- Neue Suche nach: Springer
-
Erscheinungsort:Berlin
-
Erscheinungsdatum:2006
-
ISSN:
-
ZDBID:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
- Neue Suche nach: 35.00 / 35.00$jChemie: Allgemeines
- Weitere Informationen zu Basisklassifikation
-
Schlagwörter:
-
Klassifikation:
BKL: 35.00 Chemie: Allgemeines / 35.00$jChemie: Allgemeines -
Datenquelle:
Inhaltsverzeichnis – Band 117, Ausgabe 1
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 1
-
Time-dependent density functional theory study on electronic and spectroscopic properties for $ Ph_{2} $Bq and its complexesTeng, Y. L. / Kan, Y. H. / Su, Z. M. / Liao, Y. / Yang, S. Y. / Wang, R. S. et al. | 2006
- 7
-
Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron DistributionNalewajski, Roman F. / Broniatowska, Elżbieta et al. | 2006
- 29
-
Charge Transport Properties of Molecular Junctions Built from Dithiol PolyenesSchnurpfeil, Alexander / Albrecht, Martin et al. | 2006
- 41
-
Quantum Monte Carlo Calculation of Correlation Effects on Bond OrdersMüller, Carsten / Flad, Heinz-Jürgen / Kohout, Miroslav / Reinhold, Joachim et al. | 2006
- 49
-
Predicting Potential Stable Isomers on the Singlet Surface of the [H,P,C,S] System by the MP2 and QCISD(T) MethodsYu, Hai-Tao et al. | 2006
- 57
-
CHIH-DFT Determination of the Molecular Structure and Infrared and Ultraviolet Spectra of AzathiophenesGlossman-Mitnik, Daniel et al. | 2006
- 69
-
Acceleration of Correlation-corrected Vibrational Self-consistent Field Calculation Times for Large Polyatomic MoleculesPele, Liat / Brauer, Brina / Gerber, R. Benny et al. | 2006
- 73
-
An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to waterFanourgakis, George S. / Tipparaju, Vinod / Nieplocha, Jarek / Xantheas, Sotiris S. et al. | 2006
- 85
-
Structural Dynamics of Some Large-Ring Cyclodextrins. A Molecular Dynamics Study: An Analysis of Force Field PerformanceMaestre, Itziar / Beà, Ivan / Ivanov, Petko M. / Jaime, Carlos et al. | 2006
- 99
-
Unravelling Hot Spots: a comprehensive computational mutagenesis studyMoreira, Irina S. / Fernandes, Pedro A. / Ramos, Maria J. et al. | 2006
- 115
-
Electronic Structures of 5d Transition Metal Monoxides by Density Functional TheoryYao, C. / Guan, W. / Song, P. / Su, Z. M. / Feng, J. D. / Yan, L. K. / Wu, Z. J. et al. | 2006
- 123
-
Multipole analysis of electron repulsion energies in many-electron atomsKoga, Toshikatsu / Matsuyama, Hisashi et al. | 2006
- 127
-
Ionic liquid-alkane association in dilute solutionsBerthod, Alain / Kozak, John J. / Anderson, Jared L. / Ding, Jie / Armstrong, Daniel W. et al. | 2006
- 137
-
Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion termsIwata, Suehiro / Nagata, Takeshi et al. | 2006
- 145
-
Isomerization reactions of RSNO (R=H, $ C_{n} $$ H_{2n+1} $n≤ 4)Lai, Chin-Hung / Li, Elise Y. / Chou, Pi-Tai et al. | 2006
- 153
-
An ab initio quantum chemical comparative study of possible additive rules and linear relations in parent and extended sulfur diimide familiesShahbazian, Shant / Firouzi, Rohoullah / Zahedi, Mansour et al. | 2006
- 163
-
Initial anticrossing between Stark manifold n and n+1 in NaLi, Yong et al. | 2006
- 167
-
Computation of density of perfluoroalkyl methacrylates: a molecular modeling approachPrathab, B. / Aminabhavi, T. M. / Parthasarathi, R. / Subramanian, V. et al. | 2006
- 171
-
Effective tailor-made force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: opening the door to the full understanding of its elusive catalytic mechanismSousa, Sérgio Filipe / Fernandes, Pedro Alexandrino / Ramos, Maria João et al. | 2006