Items where Division is "Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz" and Year is 2011

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Halo, Migen and Pisani, Cesare and Maschio, Lorenzo and Casassa, Silvia and Schuetz, Martin and Usvyat, Denis (2011) Electron correlation decides the stability of cubic versus hexagonal boron nitride. PHYSICAL REVIEW B, 83 (3): 035117. ISSN 2469-9950, 2469-9969

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Kats, Daniel and Usvyat, Denis and Schuetz, Martin (2011) Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory. PHYSICAL REVIEW A, 83 (6): 062503. ISSN 1050-2947, 1094-1622

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Lorenz, Marco and Usvyat, Denis and Schuetz, Martin (2011) Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers. JOURNAL OF CHEMICAL PHYSICS, 134 (9): 094101. ISSN 0021-9606

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Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schuetz, M. and Harrison, N. M. (2011) He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (32). pp. 14750-14757. ISSN 1463-9076

Merz, Thomas and Sadeghian, Keyarash and Schuetz, Martin (2011) Why BLUF photoreceptors with roseoflavin cofactors lose their biological functionality. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (32). pp. 14775-14783. ISSN 1463-9076, 1463-9084

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Sadeghian, Keyarash and Bocola, Marco and Schuetz, Martin (2011) Intermolecular Interactions in Photodamaged DNA from Density Functional Theory Symmetry-Adapted Perturbation Theory. CHEMPHYSCHEM, 12 (7). pp. 1251-1254. ISSN 1439-4235

Schuetz, Martin (2011) Local correlation methods for periodic systems. In: 241st National Meeting and Exposition of the American-Chemical-Society (ACS), MAR 27-31, 2011, Anaheim, CA.

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Usvyat, Denis and Civalleri, Bartolomeo and Maschio, Lorenzo and Dovesi, Roberto and Pisani, Cesare and Schuetz, Martin (2011) Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH. JOURNAL OF CHEMICAL PHYSICS, 134 (21): 214105. ISSN 0021-9606

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Voloshina, Elena and Usvyat, Denis and Schuetz, Martin and Dedkov, Yuriy and Paulus, Beate (2011) On the physisorption of water on graphene: a CCSD(T) study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (25). pp. 12041-12047. ISSN 1463-9076, 1463-9084

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Werner, Hans-Joachim and Schuetz, Martin (2011) An efficient local coupled cluster method for accurate thermochemistry of large systems. JOURNAL OF CHEMICAL PHYSICS, 135 (14): 144116. ISSN 0021-9606