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Preface
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Johannes Grotendorst
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Efficient Real-Space Approach to TDDFT for the Dielectric Response of Periodic Systems
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F. Kootstra, P.L. de Boeij, J.G. Snijders
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Theoretical Computations of Transition Metal NMR Chemical Shifts
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F.T. Mauschick, M. Bühl
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Theoretical Studies on the Higher Oxidation States of Iron
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M. Atanasov
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Oxydation of Methanol to Formaldehyde on V2O5
Investigated by Density Functional Theory
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P. Boulet, F. Gilardoni, J. Weber, H. Chermette, A. Baiker, J.-C. Volta
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Reactivity of NO and (NO)2 on Cu(110)
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D. Voukelatos, P.J. Knowles
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Gas-Phase Reactions of X3M-NCR and X3M-CNR Donor-Acceptor Complexes (M=Al,Ga;X=H,Cl,CH3;R=H,CH3)
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A.Y. Timoshkin, H.F. Schaefer III
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DFT Calculations for Planning the Synthesis of More Efficient Devices Performing Artificial Photosynthesis
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G. Albano, P. Belser, C. Daul
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The fitting of Auxiliary Basis Sets to Electron Densities
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A. Lloyd
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Density Functional Study of the 1,4-Polymerization of Butadiene with Cationic [NiII(C4H7)(C4H6)PH3]+Complexes
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S. Tobisch, H. Bögel, R. Taube
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Quantum Cluster Equilibrium Theory: Carbonic Acid in the Gas and the Solid Phase
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R. Ludwig
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Simulations of the Raman Optical Activity of Peptides
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J. Kapitán, P. Bour, V. Baumruk
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Ab Initio Monte Carlo Simulations of Neon and Argon
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K. Leonhard, T. Kraska, U.K. Deiters
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Charge Transfer Complexes: N+4, N2CO+ and OCCO+
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C. Léonard, M. Hochlaf, J.M. Robbe, P. Rosmus
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Intermolecular Vibrational Couplings in the Phenol(H2O)1 Cluster
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A. Jansen, M. Gerhards, W. Roth, K. Kleinermanns
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Reactivity of Anti-O,O'-Dibenzene Radical Cation in Argon Matrix
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C. Carra, Th. Bally, O.G. Wiest
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Broadening and Polarisation of D1 and D2 Lines of Sodium Induced by Collisions with Atomic Hydrogen
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B. Kerkeni, A. Spielfiedel, N. Feautrier
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Laserinduced Desorption of CO from Chromiumoxide
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S. Thiel, M. Pykavy, T. Klüner, V. Staemmler, H.-J. Freund
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Vibrational Spectra from Data of Subsystems
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U. Fleischer, J. Baker, P. Pulay
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Adsorption of Polyacrylic Acid on Aluminium Oxide: DRIFT Spectroscopy and Ab Initio Calculations
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H. Lewandowski, E. Koglin
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A Model Study of Photoinduced Recoordination in Cationic Complexes of Photochromic Azacrown Ethers
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A. Ya. Freidzon, A.A. Bagatur´yants, S.P. Gromov
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Parallel Implementation of the Self-Consistent-Charge Density-Functional-Based Tight-Binding
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Ch. Köhler, M. Haugk, Z. Hajnal, A. Blumenau, A. Sieck, Th. Frauenheim
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Electronic Structure Computation on a NUMA Parallel Supercomputer
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St.J. McNicholas, P.J. Knowles
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Performance of Parallel Symmetric Eigensolvers in Quantum Chemistry Codes on Cray T3E
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J. Grotendorst, I. Gutheil, M. Vaeßen
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MBPT and DFT Studies of Hydrogen Cyanide Borane(1) Oligomers, Polymers and their Dehydrogenated Analogs
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A. Pappová, St. Varga, J. Noga, I. Cernusák
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Photodissociation Study of Cyclopentadienyl Manganese Tricarbonyl [CpMn(CO)3] Based on Ab Initio Potentials
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Ch. Daniel, J. Full, L. González
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Electronic Structure of MX and MX2 Systems (M = Cu, Ag, Au, X = F, Cl, Br)
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M. Guichemerre, G. Chambaud
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Quantitative Prediction of Gas-Phase 13C NMR Chemical Shifts
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A.A. Auer, J. Gauß
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Ab Initio Treatment of Electron Correlations in Polymers: Lithium Hydride Chain and Beryllium Hydride Polymer
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A. Abdurahman, A. Shukla, M. Dolg
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Spin-Restricted MBPT and CC Theory
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O. Heun, J. Gauß
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Basis-Set Convergence in Correlated Calculations of Molecular Properties
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A. Halkier
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CASSCF Ab Initio Studies of Organic Peroxide and Hydroperoxide Formation by Singlet Oxygen Addition to Unsaturated and Aromatic Compounds
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M. Bobrowski, A. Liwo, S. Oldziej, D. Jeziorek, T. Ossowski
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The Effect of Solvation on the Excited States of Water and Methanol
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K.A. Said, P.J. Knowles
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Ab Initio Calculations of the Chiroptical Properties of Z-Configured Polymethine Dyes
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V. Buß, M. Schreiber
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Ab Initio Study of Reaction Mechanism of Ozone with Ethene and its Monohalogenated Derivatives
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I. Ljubic
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Towards Reliable Conformational Energies: Hexane Conformers
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E. Koglin, R.J. Meier
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Potential Energy Functions and Rovibrational Spectra of the Diazadicarbon (CCNN) and Cyanogen (NCCN)
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M. Hochlaf
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Ab Initio Investigation of the Ground State of C3H-:Potential Energy Function and Rovibrational Spectrum
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M. Hochlaf, P. Rosmus, N.M. Lakin, J.P. Maier
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Molecular Electrostatic Field as Useful Descriptor of Molecular Lipophilicity
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C. Podlipnik
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Substituent Effects on the Folding of beta-Peptides
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R. Günther, K. Kuczera, H.-J. Hofmann
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DFT-MRCI Hybrid Theory
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R. Strange, P.J. Knowles
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Toward Quantitative Prediction of Stereospecificity of Metallocene-Based Catalysts for alpha-Olefin Polymerization
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K. Angermund, G. Fink, V.R. Jensen, R. Kleinschmidt, W. Thiel
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Implementation of an NDDO/CI/SOS Approach for Second-Order Hyperpolarizabilities
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A. Göller, U.-W. Grummt
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Ab Initio Calculations and Molecular Dynamics Simulations of Intramolecular Charge Transfer in 4-(N,N-Dimethylamino)benzonitrile
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W. Sudholt, A.L. Sobolewski, A. Staib, W. Domcke
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Dissipative Quantum Dynamics for Laser Induced Desorption
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C.P. Koch, T. Klüner, H.-J. Freund, R. Kosloff
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Towards a Catalyst for Alkene Hydroamination - Static and Dynamic Ab Initio DFT Studies
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H.M. Senn, P.E. Blöchl, A. Togni
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Theoretical Study of the Dissociation of Small Neon Clusters
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N. Fabre, P.J. Knowles, N. Halberstadt
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All-Electron Ab-Initio Molecular Dynamics |
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M. Krack, M. Parrinello
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Chemical Shift Driven Molecular Dynamics and Structure Optimization
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R. Witter, P.D.U. Sternberg
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Quantum Dynamical Investigation of Photochemical Reactions Beyond the Born Oppenheimer Approximation
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C. Tesch, A. Hofmann, L. Kurtz, R. de Vivie-Riedle
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Parallelization of the Dirac-Fock Package MOLFDIR: A Pathway for the Treatment of Large Relativistic Systems
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M. Pernpointner, W.A. de Jong, L. Visscher, R. Broer
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The All-Electron Treating of the Spin-Orbit Interaction Based on Single-Determinant Wavefunction
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M. Ilias
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Pertubation Theory of Magnetic Properties and Relativistic Corrections Based on the Lévy-Leblond Equation
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A.Ch. Hennum, W. Klopper, T. Helgaker
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Polarized Atomic Orbitals for Linear Scaling Methods
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G. Berghold, J. Hutter, M. Parrinello
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Linear Response CCSD Triplet Excitation Energies Using an Explicit Spin-Coupling
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K. Hald
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