Theoretical Chemistry Accounts
Journal Abbreviation: THEOR CHEM ACC
ISSN: 1432-881X
Publisher: Springer Verlag (Germany)
Publications (11)
Self-interaction-correction and electron removal energies (2021)
Reinhard PG, Suraud E
Journal article
Phosphodiester hydrolysis computed for cluster models of enzymatic active sites (2016)
Batebi H, Imhof P
Journal article
Spin polarization in SCC-DFTB (2016)
Melix P, Oliveira AF, Rueger R, Heine T
Journal article
Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide (2016)
Liu X, Wahiduzzaman M, Oliveira AF, Heine T, Salahub DR
Journal article
The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches (2016)
Munoz-Galan H, Vines F, Gebhardt J, Görling A, Illas F
Journal article, Original article
The role of orbital transformations in coupled-pair functionals (2010)
Kollmar C, Heßelmann A
Journal article
Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets (vol 114, pg 159, 2005) (2007)
Horn A, Lin JH, Clark T
Journal article, Erratum
Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets (2005)
Horn A, Lin JH, Clark T
Journal article
Towards a ''next generation'' neglect of diatomic differential overlap based semiempirical molecular orbital technique (2003)
Winget P, Horn A, Martin B, Clark T
Journal article
Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues (2001)
Chen Z, Jiao H, Bühl M, Hirsch A, Thiel W
Journal article, Original article