Sfoglia per Autore
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.
Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene
2003 Garcia-Cuesta, I.; Sánchez de Merás, Alfredo M. J.; 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
Polarizabilities of small annulenes from Cholesky CC2 linear response theory
2004 Cuesta, I. García; Pedersen, T. Bondo; Koch, H.; Sánchez De Merás, A. M. J.
Origin invariant calculation of optical rotation without recourse to London orbitals
2004 Pedersen, Thomas Bondo; Koch, Henrik; Boman, Linus; Sánchez De Merás, Alfredo M. J.
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using cholesky decompositions
2004 Pedersen, Thomas Bondo; De Merás, Alfredo M. J. S.; Koch, Henrik
Ab initio calculation of optical rotation in (P)-(+)-[4]triangulane
2005 Crawford, T. Daniel; Owens, Lesley S.; Tam, Mary C.; Schreiner, Peter R.; Koch, Henrik
Carbon nanorings: A challenge to theoretical chemistry
2006 Cuesta, I. García; Pedersen, T. B.; Koch, H.; Sánchez De Merás, A.
Fast noniterative orbital localization for large molecules
2006 Aquilante, Francesco; Bondo Pedersen, Thomas; Sánchez De Merás, Alfredo; Koch, Henrik
Ab initio potential-energy surface and rovibrational states of the HCN-HCl complex
2006 Van Der Avoird, Ad; Bondo Pedersen, Thomas; Dhont, Guillaume S. F.; Fernández, Berta; Koch, Henrik
Basis set limits of the second order Møller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene
2007 Yamaki, Daisuke; Koch, Henrik; Ten-No, Seiichiro
Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes
2007 Fernández, Berta; Pedersen, Thomas Bondo; Sánchez de Merás, Alfredo; Koch, Henrik
Method specific Cholesky decomposition: Coulomb and exchange energies
2008 Boman, Linus; Koch, Henrik; Sánchez De Merás, Alfredo
Accurate ab initio density fitting for multiconfigurational self-consistent field methods
2008 Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland; Roos, Björn Olof; Sánchez De Merás, Alfredo; Koch, Henrik
Variation of polarizability in the [4n + 2] annulene series: from [22]- to [66]-annulene
2008 García Cuesta, Inmaculada; Sánchez Marín, José; Bondo Pedersen, Thomas; Koch, Henrik; Sánchez de Merás, Alfredo M. J.
Coupled cluster response theory in parameter subspaces
2009 Boman, Linus; Koch, Henrik
Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations
2010 Sánchez De Merás, Alfredo M. J.; Koch, Henrik; Cuesta, Inmaculada García; Boman, Linus
The CCSD(T) model with Cholesky decomposition of orbital energy denominators
2011 Cacheiro, Javier López; Pedersen, Thomas Bondo; Fernández, Berta; De Merás, Alfredo Śnchez; Koch, Henrik
Cholesky Decomposition Techniques in Electronic Structure Theory
2011 Aquilante, Francesco; Boman, Linus; Boström, Jonas; Koch, Henrik; Lindh, Roland; Sánchez de Merás, Alfredo; Bondo Pedersen, Thomas
The extended CC2 model ECC2
2013 Myhre, Rolf Heilemann; Sánches De Merás, Alfredo M. J.; Koch, Henrik
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