Items where Division is "Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz" and Year is 2010

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Erba, Alessandro and Pisani, Cesare and Casassa, Silvia and Maschio, Lorenzo and Schuetz, Martin and Usvyat, Denis (2010) MP2 versus density-functional theory study of the Compton profiles of crystalline urea. PHYSICAL REVIEW B, 81 (16): 165108. ISSN 1098-0121

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Freundorfer, Katrin and Kats, Daniel and Korona, Tatiana and Schuetz, Martin (2010) Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties. JOURNAL OF CHEMICAL PHYSICS, 133 (24): 244110. ISSN 0021-9606, 1089-7690

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Kats, Danylo and Schuetz, Martin (2010) Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 224 (3-4). pp. 601-616. ISSN 0942-9352

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Loibl, Stefan and Manby, Frederick R. and Schuetz, Martin (2010) Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals. MOLECULAR PHYSICS, 108 (3-4). pp. 477-485. ISSN 0026-8976, 1362-3028

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Maschio, Lorenzo and Usvyat, Denis and Schuetz, Martin and Civalleri, Bartolomeo (2010) Periodic local Moller-Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets. JOURNAL OF CHEMICAL PHYSICS, 132 (13): 134706. ISSN 0021-9606, 1089-7690

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Sadeghian, Keyarash and Bocola, Marco and Merz, Thomas and Schuetz, Martin (2010) Theoretical Study on the Repair Mechanism of the (6-4) Photolesion by the (6-4) Photolyase. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132 (45). pp. 16285-16295. ISSN 0002-7863

Sadeghian, Keyarash and Bocola, Marco and Schuetz, Martin (2010) A QM/MM study on the fast photocycle of blue light using flavin photoreceptors in their light-adapted/active form. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12 (31). pp. 8840-8846. ISSN 1463-9076, 1463-9084

Schemmel, Dominik and Schuetz, Martin (2010) Molecular aniline clusters. I. The electronic ground state. JOURNAL OF CHEMICAL PHYSICS, 132 (17): 174303. ISSN 0021-9606

Schemmel, Dominik and Schuetz, Martin (2010) Molecular aniline clusters. II. The low-lying electronic excited states. JOURNAL OF CHEMICAL PHYSICS, 133 (13): 134307. ISSN 0021-9606

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Usvyat, Denis and Maschio, Lorenzo and Pisani, Cesare and Schuetz, Martin (2010) Second Order Local Moller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 224 (3-4). pp. 441-454. ISSN 0942-9352