CTCC publications

Adlhart, C and Uggerud, E (2007).
Mechanisms for the dehydrogenation of alkanes on platinum: Insights gained from the reactivity of gaseous Cluster cations, Ptn+ n = 1–21
Chem. Eur. J. 13:6883–6890.

Aidas, K, Kongsted, J, Nielsen C, Mikkelsen, KV, Christiansen, O, and Ruud, K (2007).
Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water
Chem.Phys.Lett. 442:322.

Aidas, K, Møgelhøj, A, Kjær, H, Mikkelsen, KV, Nielsen, C, Ruud, K, Christiansen, O, and Kongsted, J (2007).
Solvent Effects on NMR Isotropic Shielding Constants. A Comparison between Explicit Polarizable Discrete and Continuum Approaches
J.Phys.Chem.A 111:4199.

Conradie, J and Ghosh, A (2007).
Electronic Structure of Trigonal-Planar Transition-Metal-Imido Complexes: Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional
J. Chem. Theory Comput. 3(3):689 -702.

Conradie, J, Quarless Jr, DA, Hsu, H, Harrop, TC, Lippard, SJ, Koch, SA, and Ghosh, A (2007).
Electronic Structure and FeNO Conformation of Nonheme Iron-Thiolate-NO Complexes: An Experimental and DFT Study
J. Am. Chem. Soc. ASAP Article 10.1021.

Coriani, S, Høst, S, Jansik, B, Thøgersen, L, Olsen, J, Jørgensen, P, Reine, S, Pawlowski, F, Helgaker, T, and Salek, P (2007).
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
J. Chem. Phys. 126:154108.

Dahle, P, Helgaker, T, Jonsson, D, and Taylor, PR (2007).
Accurate quantum-chemical calculations using Gaussian-type geminal
Phys. Chem. Chem. Phys. 9:3112-3126.

Demaison, J, Herman, M, Liévin, J, Margules, L, and Møllendal, H (2007).
Rotational Spectrum and Structure of Asymmetric Dinitrogen Trioxide, N2O3
J. Mol. Spectrosc. 244:160--169.

Feilberg, KL, Johnson, MS, Barsac, A, Röckmann, T, and Nielsen, CJ (2007).
Relative Tropospheric Photolysis Rates of HCHO and HCDO Measured at the European Photoreactor Facility
Journal of Physical Chemistry A 111(37):9034-9046.

Ferrighi, L, Frediani, L, and Ruud, K (2007).
Degenerate four-wave mixing in solution by cubic response theory and the polarizable continuum model
J.Phys.Chem.B 111:8965.

Ferrighi, L, Frediani, L, Eirik, F, and Ruud, K (2007).
Two-photon absorption of [2.2]paracyclophane derivatives in solution: A theoretical investigation
J.Chem.Phys. 127:244103.

Gauss, J, Ruud, K, and Kallay, M (2007).
Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level
J.Chem.Phys. 127:074101.

Herrmann, C, Ruud, K, and Reiher, M (2007).
Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra
Chem.Phys..

Kongsted, J, Nielsen C, Mikkelsen, K, Christiansen, O, and Ruud, K (2007).
Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models
J. Chem. Phys. 126:034510.

Liegeois, V, Ruud, K, and Champagne, B (2007).
An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra
J.Chem.Phys. 127:204105.

Møllendal, H and Guillemin, J (2007).
A Microwave and Quantum Chemical Study of the Conformational Properties of Etheneselenocyanate (H2C=CHSeC=N)
J. Phys. Chem. A 111:7073-7080.

Møllendal, H, Dreizler, H, and Sutter, DH (2007).
Structural and Conformational Properties of 4-Pentyn-1-ol As Studied by Microwave Spectroscopy and Quantum Chemical Calculations
J. Phys. Chem. A 111:11801-11808.

Ochran, RA and Uggerud, E (2007).
SN2 reactions with allylic substrates - Trends in reactivity
Int. J. Mass Spectrom. 265:169-175.

Pecul, M and Ruud, K (2007).
Solvent effects on natural optical activity
In: Continuum Solvation Models in Chemical Physics: From Theory to Applications, edited by Benedetta Mennucci and Roberto Cammi. John Wiley and Sons, Chichester, chapter 2.5, pages 206--219.

Reine, S, Tellgren, E, and Helgaker, T (2007).
A unified scheme for the calculation of differentiated and undifferentiated
Phys. Chem. Chem. Phys. 9:4771-4779.

Rizzo, A, Frediani, L, and Ruud, K (2007).
An ab initio investigation of the Buckingham birefringence of furan, thiophene, and selenophene in cyclohexane solution
J.Chem.Phys. 127:164321.

Skomorowski, W, Pecul, M, Salek, P, and Helgaker, T (2007).
Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations
J. Phys. Chem. 127:085102.

Solheim, H, Frediani, L, Ruud, K, and Coriani, S (2007).
An IEF-PCM study of solvent effects on the Faraday B term of MCD
Theor.Chem.Acc..

Tangen, E, Conradie, J, and Ghosh, A (2007).
Bonding in Low-Coordinate Environments: Electronic Structure of Pseudotetrahedral Iron-Imido Complexes
J. Chem. Theory Comput. 3 (2):448 -457.