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Bibliographie der Universität Regensburg

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Gehe zu: 2020 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005
Anzahl der Einträge in dieser Kategorie: 64.

2020

David, David (2020) Development of local Coupled Cluster response methods for high-spin open-shell molecules. Dissertation, Universität Regensburg.

2017

Wälz, Gero (2017) Development of local coupled cluster response methods for vertical Ionization Potentials. Dissertation, Universität Regensburg.

2016

Masur, Oliver, Schütz, Martin, Maschio, Lorenzo und Usvyat, Denis (2016) Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree–Fock Solution. Journal of Chemical Theory and Computation 12 (10), S. 5145-5156. Volltext nicht vorhanden.

Sansone, Giuseppe , Maschio, Lorenzo , Usvyat, Denis , Schütz, Martin und Karttunen, Antti (2016) Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach. The Journal of Physical Chemistry Letters 7 (1), S. 131-136. Volltext nicht vorhanden.

2015

Merz, Thomas (2015) Quantum chemical studies on selected topics of photocatalytic reactions using TD-CC2 linear response and the QM/MM scheme. Dissertation, Universität Regensburg.

Ledermüller, Katrin (2015) Development of local Coupled Cluster response methods for properties and analytic gradients of excited states in extended molecular systems. Dissertation, Universität Regensburg.

Loibl, Stefan (2015) Development of local correlation methods for the calculation of molecular magnetic properties. Dissertation, Universität Regensburg.

Schütz, Martin (2015) Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2). The Journal of Chemical Physics 142 (21). Volltext nicht vorhanden.

2014

Yang, Jun , Hu, Weifeng, Usvyat, Denis , Matthews, Devin, Schütz, Martin und Chan, Garnet Kin-Lic (2014) Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy. Science 345 (6197), S. 640-643. Volltext nicht vorhanden.

Ledermüller, Katrin und Schütz, Martin (2014) Local CC2 response method based on the Laplace transform: Analytic energy gradients for ground and excited states. The Journal of Chemical Physics 140 (16). Volltext nicht vorhanden.

2013

Hinreiner, Matthias, Ryndyk, Dmitry, Usvyat, Denis , Merz, Thomas, Schütz, Martin und Richter, Klaus (2013) Influencing the conductance in biphenyl-like molecular junctions with THz radiation. physica status solidi b 250 (11), S. 2408-2416. Zugang zum Volltext eingeschränkt.

Merz, Thomas, Wenninger, M., Weinberger, Michael, Riedle, E. , Wagenknecht, Hans-Achim und Schütz, Martin (2013) Conformational control of benzophenone-sensitized charge transfer in dinucleotides. Physical Chemistry Chemical Physics 15, S. 18607-18619.

Masur, Oliver, Usvyat, Denis und Schütz, Martin (2013) Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. Journal of Chemical Physics 139, S. 164116.

Ledermüller, Katrin, Kats, Daniel und Schütz, Martin (2013) Local CC2 response method based on the Laplace transform: Orbital-relaxed first-orderproperties for excited states. Journal of Chemical Physics 139, 084111.

Schütz, Martin, Yang, Jun , Chan, Garnet Kin-Lic, Manby, Frederick R. und Werner, Hans-Joachim (2013) The orbital-specific virtual local triples correction: OSV-L(T). The Journal of Chemical Physics 138, 054109.

2012

Lorenz, Marco (2012) Density fitted local configuration interaction singles method for calculating optical band gaps in periodic systems. Dissertation, Universität Regensburg.

Loibl, Stefan und Schütz, Martin (2012) NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals. Journal of Chemical Physics 137, 084107.

Yang, Jun , Chan, Garnet Kin-Lic, Manby, Frederick R., Schütz, Martin und Werner, Hans-Joachim (2012) The orbital-specific-virtual local coupled cluster singles and doubles method. Journal of Chemical Physics 136, S. 144105.

Pisani, C., Schütz, Martin, Casassa, S. , Usvyat, Denis , Maschio, L. , Lorenz, Marco und Erba, A. (2012) CRYSCOR: a program for the post-Hartree–Fock treatment of periodic systems. Physical Chemistry, Chemical Physics (14), S. 7615-7628.

Usvyat, Denis , Sadeghian, Keyarash, Maschio, Lorenzo und Schütz, Martin (2012) Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodicab initiostudy. Physical Review B 86 (4). Volltext nicht vorhanden.

Lorenz, Marco, Maschio, Lorenzo , Usvyat, Denis und Schütz, Martin (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, S. 204119.

Werner, Hans‐Joachim , Knowles, Peter J. , Knizia, Gerald, Manby, Frederick R. und Schütz, Martin (2012) Molpro: a general‐purpose quantum chemistry program package. WIREs Computational Molecular Science 2 (2), S. 242-253. Volltext nicht vorhanden.

Usvyat, Denis , Yin, Congling , Wälz, Gero, Mühle, Claus, Schütz, Martin und Jansen, Martin (2012) Phase transition in GeF2driven by change of type of intermolecular interaction. Physical Review B 86 (5). Volltext nicht vorhanden.

2011

Werner, Hans-Joachim und Schütz, Martin (2011) An efficient local coupled cluster method for accurate thermochemistry of large systems. Journal of Chemical Physics 135 (14), S. 144116.

Usvyat, Denis , Civalleri, Bartolomeo , Maschio, Lorenzo , Dovesi, Roberto, Pisani, Cesari und Schütz, Martin (2011) Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH. The Journal of Chemical Physics 134, S. 214105.

Halo, Migen, Pisani, Cesare, Maschio, Lorenzo , Casassa, Silvia , Schütz, Martin und Usvyat, Denis (2011) Electron correlation decides the stability of cubic versus hexagonal boron nitride. Physical Review B 83 (3). Volltext nicht vorhanden.

Martinez-Casado, R., Mallia, G. , Usvyat, D. , Maschio, L. , Casassa, S. , Schütz, M. und 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), S. 14750. Volltext nicht vorhanden.

Sadeghian, Keyarash, Bocola, Marco und Schütz, Martin (2011) Intermolecular Interactions in Photodamaged DNA from Density Functional Theory Symmetry‐Adapted Perturbation Theory. ChemPhysChem 12 (7), S. 1251-1254. Volltext nicht vorhanden.

Lorenz, Marco, Usvyat, Denis und Schütz, 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. The Journal of Chemical Physics 134 (9), 094101.

Lorenz, Marco, Usvyat, Denis und Schütz, 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. The Journal of Chemical Physics 134 (9). Volltext nicht vorhanden.

Voloshina, Elena , Usvyat, Denis , Schütz, Martin, Dedkov, Yuriy und Paulus, Beate (2011) On the physisorption of water on graphene: a CCSD(T) study. Physical Chemistry, Chemical Physics (13), S. 12041-12047.

Kats, Daniel , Usvyat, Denis und Schütz, Martin (2011) Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory. Physical Review A 83 (6). Volltext nicht vorhanden.

Merz, Thomas, Sadeghian, Keyarash und Schütz, Martin (2011) Why BLUF photoreceptors with roseoflavin cofactors lose their biological functionality. Physical Chemistry, Chemical Physics (13), S. 14775-14783.

2010

Schemmel, Dominik (2010) Ab initio investigations on H bonded molecular clusters. Dissertation, Universität Regensburg.

Kats, Danylo (2010) Excitation energies and properties of large molecules from ab-initio calculations. Dissertation, Universität Regensburg.

Sadeghian, Keyarash, Bocola, Marco und Schütz, 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), S. 8840. Volltext nicht vorhanden.

Loibl, Stefan, Manby, Frederick R. und Schütz, Martin (2010) Density fitted, local Hartree–Fock treatment of NMR chemical shifts using London atomic orbitals. Molecular Physics 108 (3-4), S. 477-485. Volltext nicht vorhanden.

Freundorfer, Katrin, Kats, Daniel , Korona, Tatiana und Schütz, Martin (2010) Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties. The Journal of Chemical Physics 133 (24). Volltext nicht vorhanden.

Kats, Danylo und Schütz, Martin (2010) Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules. Zeitschrift für Physikalische Chemie 224 (3-4), S. 601-616. Volltext nicht vorhanden.

Erba, Alessandro , Pisani, Cesare, Casassa, Silvia , Maschio, Lorenzo , Schütz, Martin und Usvyat, Denis (2010) MP2 versus density-functional theory study of the Compton profiles of crystalline urea. Physical Review B 81 (16). Volltext nicht vorhanden.

Schemmel, Dominik und Schütz, Martin (2010) Molecular aniline clusters. I. The electronic ground state. The Journal of Chemical Physics 132 (17). Volltext nicht vorhanden.

Schemmel, Dominik und Schütz, Martin (2010) Molecular aniline clusters. II. The low-lying electronic excited states. The Journal of Chemical Physics 133 (13). Volltext nicht vorhanden.

Maschio, Lorenzo , Usvyat, Denis , Schütz, Martin und Civalleri, Bartolomeo (2010) Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets. The Journal of Chemical Physics 132 (13). Volltext nicht vorhanden.

Usvyat, Denis , Maschio, Lorenzo , Pisani, Cesare und Schütz, Martin (2010) Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code. Zeitschrift für Physikalische Chemie 224 (3-4), S. 441-454. Volltext nicht vorhanden.

Sadeghian, Keyarash, Bocola, Marco, Merz, Thomas und Schütz, 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), S. 16285-16295. Volltext nicht vorhanden.

2009

Sadeghian, Keyarash (2009) Quantum chemical investigations on sensory photoreceptors in natural and artificial systems. Dissertation, Universität Regensburg.

Kats, Danylo und Schütz, Martin (2009) A multistate local coupled cluster CC2 response method based on the Laplace transform. The Journal of Chemical Physics 131 (12). Volltext nicht vorhanden.

Kats, Danylo , Usvyat, Denis , Loibl, Stefan, Merz, Thomas und Schütz, Martin (2009) Comment on “Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories” [J. Chem. Phys. 129, 044112 (2008)]. The Journal of Chemical Physics 130 (12). Volltext nicht vorhanden.

Hoppe, Diana, Schemmel, Dominik, Schütz, Martin und Pfitzner, Arno (2009) Nb and Ta Adducts: Connecting d0 Metal Chlorides and Phosphorus Sulfide Cages. Chemistry – A European Journal 15 (29), S. 7129-7138. Volltext nicht vorhanden.

2008

Sadeghian, Keyarash, Bocola, Marco und Schütz, Martin (2008) A Conclusive Mechanism of the Photoinduced Reaction Cascade in Blue Light Using Flavin Photoreceptors. Journal of the American Chemical Society 130 (37), S. 12501-12513. Volltext nicht vorhanden.

Mata, Ricardo A. , Werner, Hans-Joachim und Schütz, Martin (2008) Correlation regions within a localized molecular orbital approach. The Journal of Chemical Physics 128 (14). Volltext nicht vorhanden.

Kats, Danylo , Usvyat, Denis und Schütz, Martin (2008) On the use of the Laplace transform in local correlation methods. Physical Chemistry Chemical Physics 10 (23), S. 3430. Volltext nicht vorhanden.

Pisani, Cesare, Maschio, Lorenzo , Casassa, Silvia , Halo, Migen, Schütz, Martin und Usvyat, Denis (2008) Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications. Journal of Computational Chemistry 29 (13), S. 2113-2124. Volltext nicht vorhanden.

Fiethen, Annamaria, Jansen, Georg, Hesselmann, Andreas und Schütz, Martin (2008) Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach. Journal of the American Chemical Society 130 (6), S. 1802-1803. Volltext nicht vorhanden.

Schemmel, Dominik und Schütz, Martin (2008) The 2-naphthol-water2 cluster: Two competing types of hydrogen-bonding arrangements. The Journal of Chemical Physics 129 (3). Volltext nicht vorhanden.

2007

Maschio, Lorenzo , Usvyat, Denis , Manby, Frederick R., Casassa, Silvia , Pisani, Cesare und Schütz, Martin (2007) Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms. Physical Review B 76 (7). Volltext nicht vorhanden.

Sadeghian, Keyarash und Schütz, Martin (2007) On the Photophysics of Artificial Blue-Light Photoreceptors: An Ab Initio Study on a Flavin-Based Dye Dyad at the Level of Coupled-Cluster Response Theory. Journal of the American Chemical Society 129 (13), S. 4068-4074. Volltext nicht vorhanden.

Schemmel, Dominik und Schütz, Martin (2007) Phenol-water1⩽n⩽3 revisited: An ab initio study on the photophysics of these clusters at the level of coupled cluster response theory. The Journal of Chemical Physics 127 (17). Volltext nicht vorhanden.

Kats, Danylo , Korona, Tatiana und Schütz, Martin (2007) Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting. The Journal of Chemical Physics 127 (6). Volltext nicht vorhanden.

2006

Claeyssens, Frederik , Harvey, Jeremy N. , Manby, Frederick R., Mata, Ricardo A. , Mulholland, Adrian J. , Ranaghan, Kara E. , Schütz, Martin, Thiel, Stephan , Thiel, Walter und Werner, Hans‐Joachim (2006) High‐Accuracy Computation of Reaction Barriers in Enzymes. Angewandte Chemie International Edition 45 (41), S. 6856-6859. Volltext nicht vorhanden.

Hesselmann, Andreas, Jansen, Georg und Schütz, Martin (2006) Interaction Energy Contributions of H-Bonded and Stacked Structures of the AT and GC DNA Base Pairs from the Combined Density Functional Theory and Intermolecular Perturbation Theory Approach. Journal of the American Chemical Society 128 (36), S. 11730-11731. Volltext nicht vorhanden.

Kats, Danylo , Korona, Tatiana und Schütz, Martin (2006) Local CC2 electronic excitation energies for large molecules with density fitting. The Journal of Chemical Physics 125 (10). Volltext nicht vorhanden.

2005

Heßelmann, A., Jansen, G. und Schütz, M. (2005) Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies. The Journal of Chemical Physics 122 (1). Volltext nicht vorhanden.

Usvyat, Denis und Schütz, Martin (2005) Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids. Theoretical Chemistry Accounts 114 (4-5), S. 276-282. Volltext nicht vorhanden.

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