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DFT calculations

• Ricardo Ugarte, Guillermo Salgado* and Luis Basáez
  A theoretical study of the nitration of eugenol with the nitronium ion
  2011, Vol. 76, Issue 12, pp. 1529–1548 [Abstract]
• Ota Bludský, Petr Nachtigall and Vladimír Špirko*
  Vibrational dynamics of adsorbed CO₂: Separability of the CO₂ asymmetric stretching mode
  2011, Vol. 76, Issue 6, pp. 669–682 [Abstract]
• Lenka Dastychová*, Dalibor Dastych, Pavel Kubáček and Milan Alberti
  Theoretical and experimental studies of IR and NMR spectra of gem-2,2-diamino-4,4,6,6-tetraphenoxy-1,3,5-cyclo-triaza-λ⁵-phosphorine
  2010, Vol. 75, Issue 11, pp. 1125–1138 [Abstract]
• Radomir Jasiński
  Regio- and stereoselectivity of [2+3]cycloaddition of nitroethene to (Z)-N-aryl-C-phenylnitrones
  2009, Vol. 74, Issue 9, pp. 1341–1349 [Abstract]
• Daniel H. O’ Donovan, Isabel Rozas, Fernando Blanco, Ibon Alkorta* and José Elguero
  Chiral recognition in bicyclic guanidines
  2009, Vol. 74, Issue 2, pp. 299–312 [Abstract]
• Francesca R. Novara, Xinhao Zhang, Detlef Schröder* and Helmut Schwarz*
  Gaseous Ni⁺ complexes with BINOL derivatives and chiral esters in the gas phase: an experimental and theoretical investigation
  2009, Vol. 74, Issue 2, pp. 255–273 [Abstract]
• Jana Roithová
  Diastereoisomeric proton-bound complexes of 1,5-diaza-cis-decalin in the gas phase
  2009, Vol. 74, Issue 2, pp. 243–254 [Abstract]
• Charly Mayeux, Lionel Massi, Jean-François Gal*, Pierre-Charles Maria, Jaana Tammiku-Taul, Ene-Liis Lohu and Peeter Burk*
  Bonding between the cesium cation and substituted benzoic acids or benzoate anions in the gas phase: A density functional theory and mass spectrometric study
  2009, Vol. 74, Issue 1, pp. 167–188 [Abstract]
• Ladislav Drož, Mark A. Fox, Drahomír Hnyk*, Paul J. Low, J. A. Hugh MacBride and Václav Všetečka
  Experimental and computed dipole moments in donor–bridge–acceptor systems with p-phenylene and p-carboranediyl bridges
  2009, Vol. 74, Issue 1, pp. 131–146 [Abstract]
• Jan Krawczyk, Małgorzata Nowina Konopka, Jerzy A. Janik, Olav Steinsvoll, Grażyna Bator, Andrzej Pawlukojć, Eugeniusz Grech, Joanna Nowicka-Scheibe and Lucjan Sobczyk*
  Quasi-elastic neutron scattering (QENS) studies on the 1:1 tetramethylpyrazine–1,2,4,5-tetracyanobenzene complex
  2009, Vol. 74, Issue 1, pp. 73–84 [Abstract]
• Ivana Paidarová, Roman Čurík* and Stephan P. A. Sauer
  Calculations of Polarizabilities and Their Gradients for Electron Energy-Loss Spectroscopy
  2008, Vol. 73, Issue 11, pp. 1509–1524 [Abstract]
• Eugene S. Kryachko
  Interaction of Gold Atom with Clusters of Water: Few Computational Mise-En-Scènes with Hydrogen Bonding Motif
  2008, Vol. 73, Issue 11, pp. 1457–1474 [Abstract]
• Lidia Smentek* and B. Andes Hess, Jr.
  Conformational Analysis of Eu(III)-(Ethylenedinitrilo)tetrakis(methylphosphonates) (EDTMP)
  2008, Vol. 73, Issue 11, pp. 1437–1456 [Abstract]
• Jason Ford-Green, Devashis Majumdar and Jerzy Leszczynski*
  Probing the Active Conformers of Paraoxon Through Theoretical Conformational Studies
  2008, Vol. 73, Issue 10, pp. 1245–1260 [Abstract]
• Martin Srnec, Jakub Chalupský and Lubomír Rulíšek*
  Are Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes Always Low-Spin?
  2008, Vol. 73, Issue 10, pp. 1231–1244 [Abstract]
• Jan Řezáč and Pavel Hobza*
  Correlation Between the Thermodynamic Stability of DNA Duplexes and the Interaction and Solvation Energies of DNA Building Blocks
  2008, Vol. 73, Issue 2, pp. 161–174 [Abstract]
• Stanislava Šoralová and Martin Breza*
  On the Structure of Tri- and Tetrahydroxolead(II) Complex Anions
  2008, Vol. 73, Issue 1, pp. 59–72 [Abstract]
• Ladislav Janovec, Stanislav Böhm, Ivan Danihel, Ján Imrich*, Pavol Kristian and Karel D. Klika
  Theoretical Confirmation of the Reaction Mechanism Leading to Regioselective Formation of Thiazolidin-4-one from Bromoacetic Acid Derivatives
  2007, Vol. 72, Issue 10, pp. 1435–1445 [Abstract]
• Alexander Poethig and Thomas Strassner*
  The Mechanism of the Permanganate-Promoted Oxidative Cyclization of 1,5-Dienes - a DFT Study
  2007, Vol. 72, Issue 5-6, pp. 715–727 [Abstract]
• Paulo J. Costa, Maria José Calhorda* and Paul S. Pregosin
  Remote Metal-Arene π Bonding in Organometallic Complexes: a DFT Study
  2007, Vol. 72, Issue 5-6, pp. 703–714 [Abstract]
• M. Fernanda N. N. Carvalho*, Ana S. D. Ferreira, João L. Ferreira da Silva and Luís F. Veiros
  E/Z Isomerization of 3-Hydrazonocamphor Promoted by Coordination to Palladium or Platinum
  2007, Vol. 72, Issue 5-6, pp. 649–665 [Abstract]
• David Benito-Garagorri, Kurt Mereiter and Karl Kirchner*
  Synthesis and Characterization of Ni(II) and Pd(II) Complexes Bearing Achiral and Chiral Bidentate Aminophosphine Ligands
  2007, Vol. 72, Issue 4, pp. 527–540 [Abstract]
• Helmut Fischer*, Michael Rädler, Alexander Mosbacher, Matthias Drexler, Eike Hübner, Bernhard Weibert, Jürgen Heck, Christian Wittenburg and Stefan Steffens
  Conjugated Polyunsaturated Oxacyclic Carbene Complexes: Synthesis, Structure, and Properties
  2007, Vol. 72, Issue 4, pp. 503–526 [Abstract]
• Jakub Jirkovský, Kateřina Macounová, Hartmut Dietz, Waldfried Plieth, Petr Krtil* and Stanislav Záliš*
  Raman Spectroscopy of Nanocrystalline Li-Ti-O Spinels and Comparative DFT Calculations on Ti_yO_z and Li_xTi_yO_z Clusters
  2007, Vol. 72, Issue 2, pp. 171–184 [Abstract]
• Jaroslav Kvíčala*, Ondřej Baszczyňski, Alena Krupková and Denisa Stránská
  Hydroboration of 1,1'-Bi(cyclopent-1-ene) and 3,3'-Biindene: Experimental and Theoretical Study
  2006, Vol. 71, Issue 11-12, pp. 1611–1626 [Abstract]
• Martina Džoganová, Miloslav Černý, Miloš Buděšínský*, Martin Dračínský and Tomáš Trnka
  Epoxide Migration and Pseudo-Epoxide Migration of 1,6:2,3- and 1,6:3,4-Dianhydro-β-D-hexopyranoses. Synthesis of Some Deoxy Halo Derivatives of 1,6-Anhydro-β-D-hexopyranoses
  2006, Vol. 71, Issue 10, pp. 1497–1515 [Abstract]
• Stanislav Kozmon and Igor Tvaroška*
  DFT Study on 3-Substituted Tetrahydropyran-2-yl Radicals
  2006, Vol. 71, Issue 10, pp. 1453–1469 [Abstract]
• Wolfgang Förner
  Theoretical Study of Bipolaron Dynamics in Polyparaphenylene: II. Density Functional Theory (DFT) Calculations on Neutral Dimers and Semiempirical Hückel-Type Calculations on Neutral and Charged Model Chains
  2005, Vol. 70, Issue 6, pp. 689–730 [Abstract]
• Michael J. Carr, Michael G. S. Londesborough, Jonathan Bould, Ivana Císařová, Bohumil Štíbr and John D. Kennedy*
  Macropolyhedral Boron-Containing Cluster Chemistry. A Metallathiaborane from S₂B₁₇H₁₇: Isolation and Characterisation of [(PMe₂Ph)₂PtS₂B₁₆H₁₆]; A neo-arachno Ten-Vertex Cluster Shape, and the Constitution of the [arachno-B₁₀H₁₅]^- Anion
  2005, Vol. 70, Issue 4, pp. 430–440 [Abstract]
• Jonathan Bould, Mark Bown and John D. Kennedy*
  Polyhedral Oxaruthenaborane Chemistry. Characterisation of a [(η⁶-C₆Me₆)RuOB₉H₁₃] Species of arachno Eleven-Vertex Cluster Character and Other Aspects of Oxaborane Chemistry
  2005, Vol. 70, Issue 4, pp. 410–429 [Abstract]
• João Carlos R. Reis*, Manuel A. P. Segurado, Jaime D. Gomes de Oliveira, Senthamaraikannan Kabilan* and Krishnasamy Suganya
  Chlorination of N-Phenylbenzenesulfonamides with NCP in Aqueous Acetic Acid. Using the para/meta Ratio of Substituent Effects for Mechanism Elucidation
  2004, Vol. 69, Issue 12, pp. 2253–2275 [Abstract]
• Jaromír Vinklárek*, Hana Paláčková and Jan Honzíček
  Experimental and Theoretical Study of the First Vanadocene(IV) Complexes of α-Amino Acids Prepared from Vanadocene Dichloride
  2004, Vol. 69, Issue 4, pp. 811–821 [Abstract]
• Lenka Dufková, Hiroshi Matsumura, David Nečas, Petr Štěpnička, Filip Uhlík and Martin Kotora*
  Reaction of Zirconacyclopentadienes with Ethynylferrocenes
  2004, Vol. 69, Issue 2, pp. 351–364 [Abstract]
• Renata Tokarz-Sobieraj, Robert Grybos, Małgorzata Witko* and Klaus Hermann
  Oxygen Sites at Molybdena and Vanadia Surfaces: Energetics of the Re-Oxidation Process
  2004, Vol. 69, Issue 1, pp. 121–140 [Abstract]
• Danuta Michalska* and Rafał Wysokiński
  Molecular Structure and Bonding in Platinum-Picoline Anticancer Complex: Density Functional Study
  2004, Vol. 69, Issue 1, pp. 63–72 [Abstract]
• Pawel Rempala and Josef Michl*
  A Proposed Mechanism of [closo-CB₁₁H₁₂]^- Formation by Dichlorocarbene Insertion Into [nido-B₁₁H₁₄]^-. A Computational Study by Density Functional Theory
  2003, Vol. 68, Issue 3, pp. 644–662 [Abstract]
• B. Andes Hess, Jr.
  On the Concerted Ring Opening of Protonated Squalene Oxide and A-Ring Formation in the Biosynthesis of Lanosterol
  2003, Vol. 68, Issue 1, pp. 202–210 [Abstract]
• Stanislav Záliš*, Antonín Vlček, Jr. and Chantal Daniel
  The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)₄L] (L = ethylenediamine, N,N'-dialkyl-1,4-diazabutadiene) and [W(CO)₅L] (L = pyridine, 4-cyanopyridine)
  2003, Vol. 68, Issue 1, pp. 89–104 [Abstract]
• Ana Arnaiz, Gabriel García-Herbosa*, José V. Cuevas, Olivier Lavastre*, Caroline Hillairet and Loïc Toupet
  Synthesis, Structural Preference and Catalytic Activity of Neutral and Cationic Methylpalladium(II) Complexes Containing N-Arylpyridine-2-carbaldimine Chelating Ligands
  2002, Vol. 67, Issue 8, pp. 1200–1214 [Abstract]
• Jan Hrbek*, Jose A. Rodriguez, Joseph Dvorak and Tomas Jirsak
  Sulfur Adsorption and Reaction with a TiO₂(110) Surface: O↔S Exchange and Sulfide Formation
  2001, Vol. 66, Issue 8, pp. 1149–1163 [Abstract]
• Fredrik Lake, Lars Hagberg, Mats Svensson and Christina Moberg*
  C₃-Symmetric Azaphosphatranes
  2000, Vol. 65, Issue 4, pp. 570–576 [Abstract]
• Alexandra M. Shedlow and Larry G. Sneddon*
  Synthesis of the New 2-Alkyl-nido-2,7,10-C₃B₈H₁₁ Tricarbaborane by Protonation of [7-Alkyl-nido-7,8,10-C₃B₈H₁₀]^-: A Reversible Cage-Carbon Rearrangement
  1999, Vol. 64, Issue 5, pp. 865–882 [Abstract]
• Pavel Vlček, Zdeněk Havlas* and Zdeněk Pavlíček
  Are 1,4-Dihydropyrazines Antiaromatic? Ab initio Study of 1,4-Dihydropyrazines and Their Tetrahydro Derivatives
  1999, Vol. 64, Issue 4, pp. 633–648 [Abstract]

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