CCCC > Archive > Keywords > DFT
- ISSN 0010-0765 printed
- ISSN 1212-6950 electronic
DFT
- Vojtěch Klusák, Petr Dobeš, Jiří Černý and Jiří Vondrášek*
How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acids and ligand-amino acids in proteins
2011, Vol. 76, Issue 5, pp. 605–618
[Abstract]
- Michał A. Dobrowolski, Jędrzej Kaniewski, Tadeusz M. Krygowski and Michał K. Cyrański*
Acyclic versus cyclic π-electron delocalization. How is the substituent effect related to π-electron delocalization?
2009, Vol. 74, Issue 1, pp. 115–129
[Abstract]
- Ewa D. Raczyńska*, Katarzyna Zientara, Tomasz M. Stępniewski and Katarzyna Kolczyńska
Stability, polarity, intramolecular interactions and π-electron delocalization for all eighteen tautomers rotamers of uracil. DFT studies in the gas phase
2009, Vol. 74, Issue 1, pp. 57–72
[Abstract]
- Martin Lepšík, Martin Srnec, Drahomír Hnyk, Bohumír Grüner, Jaromír Plešek, Zdeněk Havlas and Lubomír Rulíšek*
exo-Substituent effects in halogenated icosahedral (B12H122–) and octahedral (B6H62–) closo-borane skeletons: chemical reactivity studied by experimental and quantum chemical methods
2009, Vol. 74, Issue 1, pp. 1–27
[Abstract]
- Wolfgang Förner* and Hassan M. Badawi
Comparison of the Conformational Stability for Several Vinylhalomethanes and Silanes with Experiment Using MP2 Perturbation Theory and DFT
2007, Vol. 72, Issue 1, pp. 15–50
[Abstract]
- Jörg Stanzel, Emad F. Aziz, Matthias Neeb* and Wolfgang Eberhardt
Photoelectron Spectroscopy on Small Anionic Copper-Carbonyl Clusters
2007, Vol. 72, Issue 1, pp. 1–14
[Abstract]
- Stanislav Böhm and Otto Exner*
Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules
2005, Vol. 70, Issue 10, pp. 1577–1588
[Abstract]
- Qiong Luo, Qian Shu Li*, Yaoming Xie and Henry F. Schaefer*
Radicals Derived from Guanine: Structures and Energetics
2005, Vol. 70, Issue 6, pp. 826–836
[Abstract]
- Rudolf Zahradník, Martin Srnec and Zdeněk Havlas*
Electronic Spectra of Conjugated Polyynes, Cumulenes and Related Systems: A Theoretical Study
2005, Vol. 70, Issue 5, pp. 559–578
[Abstract]
- Stanislav Böhm and Otto Exner*
Interaction of Polar Groups with a Bulky Hydrocarbon Residue: Polarizability and Steric Effects
2005, Vol. 70, Issue 3, pp. 370–382
[Abstract]
- Martin Breza* and Stanislav Biskupič
On the Structure of Tetralead(II) Complexes with OH Bridges
2004, Vol. 69, Issue 11, pp. 2045–2054
[Abstract]
- Jürgen Schatz
Recent Application of ab initio Calculations on Calixarenes and Calixarene Complexes. A Review
2004, Vol. 69, Issue 6, pp. 1169–1194
[Abstract]
- Stanislav Böhm and Otto Exner*
Attenuation of the Substituent Effects Along the Aliphatic Chain
2004, Vol. 69, Issue 5, pp. 984–995
[Abstract]
- Juraj Bernát, Eva Balentová, Pavol Kristian*, Ján Imrich, Erik Sedlák, Ivan Danihel, Stanislav Böhm, Naďa Prónayová, Kalevi Pihlaja and Karel D. Klika
Methylation of Acridin-9-ylthioureas. Structure, Fluorescence and Biological Properties of Products
2004, Vol. 69, Issue 4, pp. 833–849
[Abstract]
- Yinghong Sheng and Jerzy Leszczynski*
Theoretical Study of the Substituent and Solvent Effects on the Molecular Structures, Absorption and Emission Spectra of Open-Form Spiropyrans
2004, Vol. 69, Issue 1, pp. 47–62
[Abstract]
- Dimitrios A. Pantazis, Athanassios C. Tsipis and Constantinos A. Tsipis*
Theoretical Study on the Mechanism of Reaction of Ground-State Fe Atoms with Carbon Dioxide
2004, Vol. 69, Issue 1, pp. 13–33
[Abstract]
- Martin Breza* and Stanislav Biskupič
On the Stability of Hydroxo-Dilead(II) Complex Cations
2003, Vol. 68, Issue 12, pp. 2377–2385
[Abstract]
- Ondrej Kyseľ*, György Juhász and Pavel Mach
Theoretical Study of Solvent Effect on π-EDA Complexation I. SCF and DFT Calculations Within Polarized Continuum Model on TCNE-Benzene Complex
2003, Vol. 68, Issue 12, pp. 2355–2376
[Abstract]
- Robert Vianello and Zvonimir B. Maksić*
A Combined ab initio and Density Functional Study of the Electronic Structure of Thymine and 2-Thiothymine Radicals
2003, Vol. 68, Issue 12, pp. 2322–2334
[Abstract]
- Max Mühlhäuser*, Melanie Schnell and Sigrid D. Peyerimhoff
The Importance of Photodissociative Trichloromethanol for Atmospheric Chemistry
2003, Vol. 68, Issue 12, pp. 2297–2308
[Abstract]
- Jan Kučera and Petr Nachtigall*
Theoretical Study of Pyrrole Interaction with Alkali Metal Exchanged Zeolites: Investigation of the Reliability of Cluster and Periodic Models
2003, Vol. 68, Issue 10, pp. 1848–1860
[Abstract]
- Zdenek Chval and Miroslav Šíp*
Transition States of Cisplatin Binding to Guanine and Adenine: ab initio Reactivity Study
2003, Vol. 68, Issue 6, pp. 1105–1118
[Abstract]
- Yinghong Sheng and Jerzy Leszczynski*
A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes
2003, Vol. 68, Issue 3, pp. 489–508
[Abstract]
- Paraskevas Karipidis, Athanassios C. Tsipis and Constantinos A. Tsipis*
Density Functional Study of the Electronic Structure and Related Properties of Pt(NO)/Pt(NO2) Redox Couples
2003, Vol. 68, Issue 3, pp. 423–446
[Abstract]
- Jesus R. Flores, Karol Jankowski* and Romuald Słupski
Application of MP2 Results in Comparative Studies of Semiempirical Ground-State Energies of Large Atoms
2003, Vol. 68, Issue 2, pp. 240–252
[Abstract]
- Otto Exner and Stanislav Böhm*
Resonance Energy in Benzene Derivatives with a Variable Functional Group
2001, Vol. 66, Issue 11, pp. 1623–1637
[Abstract]
- František Tureček
Are There Two Different Geometric Isomers of the O=C=N=C=O Cation?
2001, Vol. 66, Issue 7, pp. 1038–1046
[Abstract]
- Zdeněk Havlas* and Hans Bock
Enhanced Long-Range Si···N Interactions in Organosilicon Cations. A Theoretical Study
2001, Vol. 66, Issue 3, pp. 473–482
[Abstract]
- Petr Bouř* and Vladimír Král
Modelling of DNA Complexes with Distamycin Analogues Using an ab initio Continuum Solvent Model
2000, Vol. 65, Issue 5, pp. 631–643
[Abstract]
