Preface
J. Grotendorst
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Efficient Real-Space Approach to TDDFT for the
Dielectric Response of Periodic Systems
F. Kootstra, P.L. de Boeij, J.G. Snijders |
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Theoretical Computations of Transition Metal
NMR Chemical Shifts
F.T. Mauschick, M. Bühl |
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Theoretical Studies on the Higher Oxidation States of Iron
M. Atanasov |
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Oxydation of Methanol to Formaldehyde on V2O5
Investigated by Density Functional Theory
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)
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)
A.Y. Timoshkin, H.F. Schaefer III |
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DFT Calculations for Planning the Synthesis
of More Efficient Devices Performing
Artificial Photosynthesis
G. Albano, P. Belser, C. Daul |
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The fitting of Auxiliary Basis Sets to
Electron Densities
A. Lloyd |
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Density Functional Study of the 1,4-Polymerization of
Butadiene with Cationic
[NiII(C4H7)(C4H6)PH3]+ Complexes
S. Tobisch, H. Bögel, R. Taube |
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Quantum Cluster Equilibrium Theory:
Carbonic Acid in the Gas and the Solid Phase
R. Ludwig |
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Simulations of the Raman Optical Activity of Peptides
J. Kapitán, P. Bour, V. Baumruk |
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Ab Initio Monte Carlo Simulations of Neon and Argon
K. Leonhard, T. Kraska, U.K. Deiters |
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Charge Transfer Complexes: N+4, N2CO+ and
OCCO+
C. Léonard, M. Hochlaf, J.M. Robbe, P. Rosmus |
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Intermolecular Vibrational Couplings in the
Phenol(H2O)1 Cluster
A. Jansen, M. Gerhards, W. Roth, K. Kleinermanns |
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Reactivity of Anti-O,O'-Dibenzene Radical Cation
in Argon Matrix
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
B. Kerkeni, A. Spielfiedel, N. Feautrier |
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Laserinduced Desorption of CO from Chromiumoxide
S. Thiel, M. Pykavy, T. Klüner, V. Staemmler, H.-J. Freund |
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Vibrational Spectra from Data of Subsystems
U. Fleischer, J. Baker, P. Pulay |
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Adsorption of Polyacrylic Acid on Aluminium Oxide:
DRIFT Spectroscopy and Ab Initio Calculations
H. Lewandowski, E. Koglin |
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A Model Study of Photoinduced Recoordination in
Cationic Complexes of Photochromic Azacrown Ethers
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
Ch. Köhler, M. Haugk, Z. Hajnal, A. Blumenau, A. Sieck, Th. Frauenheim |
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Electronic Structure Computation on a NUMA
Parallel Supercomputer
St.J. McNicholas, P.J. Knowles |
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Performance of Parallel Symmetric Eigensolvers in
Quantum Chemistry Codes on Cray T3E
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
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
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)
M. Guichemerre, G. Chambaud |
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Quantitative Prediction of Gas-Phase 13C NMR
Chemical Shifts
A.A. Auer, J. Gauss |
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Ab Initio Treatment of Electron Correlations
in Polymers: Lithium Hydride Chain
and Beryllium Hydride Polymer
A. Abdurahman, A. Shukla, M. Dolg |
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Spin-Restricted MBPT and CC Theory
O. Heun, J. Gauss |
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Basis-Set Convergence in Correlated Calculations
of Molecular Properties
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
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
K.A. Said, P.J. Knowles |
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Ab Initio Calculations of the Chiroptical Properties
of Z-Configured Polymethine Dyes
V. Buß, M. Schreiber |
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Ab Initio Study of Reaction Mechanism of Ozone
with Ethene and its Monohalogenated Derivatives
I. Ljubic |
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Towards Reliable Conformational Energies:
Hexane Conformers
E. Koglin, R.J. Meier |
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Potential Energy Functions and Rovibrational Spectra
of the Diazadicarbon (CCNN) and Cyanogen (NCCN)
M. Hochlaf |
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Ab Initio Investigation of the Ground State of C3H-:
Potential Energy Function and
Rovibrational Spectrum
M. Hochlaf, P. Rosmus, N.M. Lakin, J.P. Maier |
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Molecular Electrostatic Field as Useful Descriptor of
Molecular Lipophilicity
C. Podlipnik |
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Substituent Effects on the Folding of beta-Peptides
R. Günther, K. Kuczera, H.-J. Hofmann |
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DFT-MRCI Hybrid Theory
R. Strange, P.J. Knowles |
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Toward Quantitative Prediction of Stereospecificity
of Metallocene-Based Catalysts for alpha-Olefin
Polymerization
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
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
W. Sudholt, A.L. Sobolewski, A. Staib, W. Domcke |
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Dissipative Quantum Dynamics for Laser
Induced Desorption
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
H.M. Senn, P.E. Blöchl, A. Togni |
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Theoretical Study of the Dissociation of Small
Neon Clusters
N. Fabre, P.J. Knowles, N. Halberstadt |
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All-Electron Ab-Initio Molecular Dynamics
M. Krack, M. Parrinello |
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Chemical Shift Driven Molecular Dynamics
and Structure Optimization
R. Witter, P.D.U. Sternberg |
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Quantum Dynamical Investigation of Photochemical
Reactions Beyond the Born Oppenheimer
Approximation
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
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
M. Ilias |
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Pertubation Theory of Magnetic Properties and
Relativistic Corrections Based on the
Lévy-Leblond Equation
A.Ch. Hennum, W. Klopper, T. Helgaker |
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Polarized Atomic Orbitals for Linear Scaling Methods
G. Berghold, J. Hutter, M. Parrinello |
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Linear Response CCSD Triplet Excitation Energies
Using an Explicit Spin-Coupling
K. Hald |
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