CCCC > Archive > Keywords > Semiempirical calculations
- ISSN 0010-0765 printed
- ISSN 1212-6950 electronic
Semiempirical calculations
- Zhivko A. Velkov*, Yasen Zh. Velkov, Alia V. Tadjer and Ivanka G. Stankova
Quantum-Chemical Investigations of 5-Bromo-2'-Deoxyuridine Derivatives with Antiviral Activity
2006, Vol. 71, Issue 5, pp. 691–697
[Abstract]
- Alexandra Kilshtain-Vardi, Gil Shoham and Amiram Goldblum*
Theoretical Studies of Catalysis by Carboxypeptidase A: Could Gas-Phase Calculations Support a Mechanism?
2003, Vol. 68, Issue 11, pp. 2055–2079
[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]
- Maria J. Rioseras-Garcia and Jose M. Hernando-Huelmo*
Theoretical Justification of the Different Stages of Transformation of 1(3,6)-Phenanthrena-4-(1,4)-benzenacyclohexaphane-2,5-diene to Coronene
2002, Vol. 67, Issue 3, pp. 314–324
[Abstract]
- Martin Breza* and Alena Manová
On the Structure of Lead(II) Complexes in Aqueous Solutions. III. Hexanuclear Clusters
2002, Vol. 67, Issue 2, pp. 219–227
[Abstract]
- Radek Pohl, Jan Sýkora, Petr Maloň, Stanislav Böhm*, Bohumil Kratochvíl and Josef Kuthan
Sterically Crowded Heterocycles. XIII. An Insight Into the Absolute Stereochemistry of Atropisomeric (Z)-3-(Imidazo[1,2-a]pyridin-3-yl)prop-2-en-1-ones
2000, Vol. 65, Issue 10, pp. 1643–1652
[Abstract]
- Daniel Alexander, Stanislav Böhm, Ivana Císařová, Petr Holý, Jaroslav Podlaha, Miroslav Šlouf and Jiří Závada*
Sterically Crowded Hexaalkyl Benzene-1,2,3,4,5,6-hexakis[α-(alkoxycarbonyl)propanoates]. Synthesis and Conformation Analysis
2000, Vol. 65, Issue 5, pp. 673–694
[Abstract]
- Robert Klvaňa, Radek Pohl, Jan Pawlas, Jan Čejka, Hana Dvořáková, Richard Hrabal, Stanislav Böhm*, Bohumil Kratochvíl and Josef Kuthan
Sterically Crowded Heterocycles. XII. Atropisomerism of (1-Aryl-3,5-diphenyl-1H-pyrrol-2-yl)(phenyl)methanones
2000, Vol. 65, Issue 5, pp. 651–666
[Abstract]
- Stanislav Böhm*, Radek Pohl and Josef Kuthan
Sterically Crowded Heterocycles. XI. A Semiempirical Prediction of Enantiomerization Barriers for Substituted (Z)-3-(Imidazo[1,2-a]pyridin-3-yl)-1-phenylprop-2-en-1-ones
1999, Vol. 64, Issue 11, pp. 1761–1769
[Abstract]
- Radek Pohl, Stanislav Böhm and Josef Kuthan*
Sterically Crowded Heterocycles. X. A New Mechanistic Approach to the Ferricyanide Oxidation of 4,6'-Disubstituted 1-(Pyridin-2'-yl)-2,6-diphenylpyridinium Salts
1999, Vol. 64, Issue 8, pp. 1274–1294
[Abstract]
- Martin Breza* and Alena Manová
On the Reliability of the Structures of Lead(II) Hydroxo Complexes Obtained by MNDO Method
1999, Vol. 64, Issue 8, pp. 1269–1273
[Abstract]
- Yoshiaki Kamano, Ayano Kotake, Toshihiko Nogawa, Hirohumi Hashima, Machiko Tozawa, Hiroshi Morita, Koichi Takeya, Hideji Itokawa, Ichiro Matsuo, Yoshitatsu Ichihara, Pavel Drašar and George R. Pettit
Conformational Preference of Two Toad Poison Bufadienolides, Cinobufagin and Bufotalin
1998, Vol. 63, Issue 10, pp. 1663–1670
[Abstract]
- Małgorzata Witko, Renata Tokarz and Klaus Hermann
Surface Cluster Models for V2O5 - Studies of the Importance of Local Geometry
1998, Vol. 63, Issue 9, pp. 1355–1367
[Abstract]
- Jiří Dostál, Jiří Slavík, Milan Potáček, Radek Marek, Otakar Humpa, Vladimír Sklenář, Jaromír Toušek, Edmond de Hoffmann and Raoul Rozenberg
Structural Studies of Chelirubine and Chelilutine Free Bases
1998, Vol. 63, Issue 7, pp. 1045–1055
[Abstract]
- Maria Turowska, Grzegorz Mloston, Pawel Krzyczmonik, Jacek Raczak and Jaroslaw Romanski
Electrochemical Study of Acid-Base Properties of Some 2,5-Dihydro-1,3,4-thiadiazoles in Aqueous-Ethanolic Solutions
1998, Vol. 63, Issue 1, pp. 31–41
[Abstract]
