Sfoglia per Autore
Coupled cluster response calculation of natural chiroptical spectra
1999 Pedersen, Thomas Bondo; Koch, Henrik; Ruud, Kenneth
The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He-2 and Ar-2
1999 Hattig, C; Larsen, H; Olsen, J; Jorgensen, P; Koch, H; Fernandez, B; Rizzo, A
Ground state benzene-argon intermolecular potential energy surface
1999 Koch, Henrik; Fernández, Berta; Makarewicz, Jan
The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients
1999 Koch, Henrik; Hättig, Christof; Larsen, Helena; Olsen, Jeppe; Jørgensen, Poul; Fernández, Berta; Rizzo, Antonio
Coupled-cluster calculations on ferrocene and its protonated derivatives: Towards the final word on the mechanism of protonation of ferrocene?
2000 Mayor-Lopez, Mj; Luthi, Hp; Koch, H; Morgantini, Py; Weber, J
Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
2000 Bak, Keld L.; Koch, Henrik; Oddershede, Jens; Christiansen, Ove; Sauer, Stephan P. A.
Propagator calculations of electronic spectra of photochromic spirooxazines
2000 Shigemitsu, Y; Jensen, Hjaa; Koch, H; Oddershede, J
Theoretical electronic absorption and natural circular dichroism spectra of (-)-trans-cyclooctene
2000 Pedersen, Thomas Bondo; Koch, Henrik
Size-intensive decomposition of orbital energy denominators
2000 Koch, Henrik; Sánchez De Merás, Alfredo
Comment on "The importance of high-order correlation effects for the CO-CO interaction potential" - [Chem. Phys. Lett. 314 (1999) 326]
2001 Pedersen, Tb; Fernandez, B; Koch, H
Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals
2001 Pedersen, Thomas Bondo; Fernández, Berta; Koch, Henrik
The helium-, neon-, and argon-cyclopropane van der waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics
2001 Pedersen, Thomas Bondo; Fernández, Berta; Koch, Henrik; Makarewicz, Jan
A coupled cluster calculation of the spectrum of urea
2001 de Meras, Amjs; Cuesta, Ig; Koch, H
The effect of intermolecular interactions on the electric properties of helium and argon. III - Quantum statistical calculations of the dielectric second virial coefficients
2002 Rizzo, Antonio; Hättig, Christof; Fernández, Berta; Koch, Henrik
Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections
2002 Hald, Kasper; Jørgensen, Poul; Christiansen, Ove; Koch, Henrik
Rovibrational structure of the Ar-CO complex based on a novel three-dimensional ab initio potential
2002 Pedersen, Thomas Bondo; Cacheiro, Javier López; Fernández, Berta; Koch, Henrik
Argon broadening of the13CO R(0) and R(7) transitions in the fundamental band at temperatures between 80 and 297 K: Comparison between experiment and theory
2003 Mantz, A. W.; Thibault, F.; Cacheiro, J. L.; Fernandez, B.; Pedersen, T. B.; Koch, H.; Valentin, A.; Claveau, C.; Henry, A.; Hurtmans, D.
Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex
2003 Lee, Soohyun; Chung, James S.; Felker, Peter M.; Cacheiro, Javier López; Fernández, Berta; Pedersen, Thomas Bondo; Koch, Henrik
Study of the benzene·N2intermolecular potential-energy surface
2003 Lee, Soohyun; Romascan, Joann; Felker, Peter M.; Pedersen, Thomas Bondo; Fernández, Berta; Koch, Henrik
Benzene-argon triplet intermolecular potential energy surface
2003 López Cacheiro, Javier; Fernández, Berta; Koch, Henrik; Makarewicz, Jan; Hald, Kasper; Jørgensen, Poul
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