Items where Division is "Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz" and Year is 2012

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Number of items: 7.

L

Loibl, Stefan and Schuetz, Martin (2012) NMR shielding tensors for density fitted local second-order Moller-Plesset perturbation theory using gauge including atomic orbitals. JOURNAL OF CHEMICAL PHYSICS, 137 (8): 084107. ISSN 0021-9606

Lorenz, Marco and Maschio, Lorenzo and Schuetz, Martin and Usvyat, Denis (2012) Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids. JOURNAL OF CHEMICAL PHYSICS, 137 (20): 204119. ISSN 0021-9606, 1089-7690

P

Pisani, Cesare and Schuetz, Martin and Casassa, Silvia and Usvyat, Denis and Maschio, Lorenzo and Lorenz, Marco and Erba, Alessandro (2012) CRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (21). pp. 7615-7628. ISSN 1463-9076, 1463-9084

U

Usvyat, Denis and Sadeghian, Keyarash and Maschio, Lorenzo and Schuetz, Martin (2012) Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodic ab initio study. PHYSICAL REVIEW B, 86 (4): 045412. ISSN 2469-9950, 2469-9969

Usvyat, Denis and Yin, Congling and Waelz, Gero and Muehle, Claus and Schuetz, Martin and Jansen, Martin (2012) Phase transition in GeF2 driven by change of type of intermolecular interaction. PHYSICAL REVIEW B, 86 (5): 054102. ISSN 2469-9950, 2469-9969

W

Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Schuetz, Martin (2012) Molpro: a general-purpose quantum chemistry program package. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2 (2). pp. 242-253. ISSN 1759-0876

Y

Yang, Jun and Chan, Garnet Kin-Lic and Manby, Frederick R. and Schuetz, Martin and Werner, Hans-Joachim (2012) The orbital-specific-virtual local coupled cluster singles and doubles method. JOURNAL OF CHEMICAL PHYSICS, 136 (14): 144105. ISSN 0021-9606

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