Theoretical Chemistry Accounts

Journal Abbreviation: THEOR CHEM ACC
ISSN: 1432-881X
Publisher: Springer Verlag (Germany)

Publications (11)

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Unpublished / Preprint

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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