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Number of items at this level: 118.

2-Naphthol

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

ab initio calculations

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He–MgO(100) interaction potential. The Journal of Chemical Physics.

Lorenz, Marco and Usvyat, Denis and 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.

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. The Journal of Chemical Physics 134 (1), 014706.

ab initio methods

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

ab initio Rechnungen

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

Ab-initio-Rechnung

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

ab-initio-Rechnungen

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

adsorption

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He–MgO(100) interaction potential. The Journal of Chemical Physics.

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. The Journal of Chemical Physics 134 (1), 014706.

AMBER

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

angeregte Zustände

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

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

Anilin

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

Anregungsenergien

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

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

approximation theory

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

Benzophenon

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

biological NMR

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

BLUF

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

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

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

CC2

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

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

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

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

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

CHARMM

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

chemische Photokatalyse

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

Configuration Interaction Singles

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

Coupled Cluster

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

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

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

coupled cluster calculations

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

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

Cryptochrom

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

Cryptochrome

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

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

density fitting

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

density functional theory

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

Dinukleotid

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

DNA

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

electron correlations

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

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

energy gap

Lorenz, Marco and Usvyat, Denis and 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.

excited states

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

excitons

Lorenz, Marco and Usvyat, Denis and 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.

Exziton

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

Festkörper

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

Gaussian processes

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

GIAO

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

Gradient

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

ground states

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He–MgO(100) interaction potential. The Journal of Chemical Physics.

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. The Journal of Chemical Physics 134 (1), 014706.

helium

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He–MgO(100) interaction potential. The Journal of Chemical Physics.

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. The Journal of Chemical Physics 134 (1), 014706.

HF calculations

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He–MgO(100) interaction potential. The Journal of Chemical Physics.

Lorenz, Marco and Usvyat, Denis and 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.

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. The Journal of Chemical Physics 134 (1), 014706.

intermolekulare Wechselwirkungen

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

lithium compounds

Ursyvat, Denis and Civalleri, Bartolomeo and Maschio, Lorenzo and Dovesi, Roberto and Pisani, Cesari and 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, p. 214105.

local correlation methods

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

lokale Korrelationsmethoden

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

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

lokale Methode

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

magnesium compounds

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He–MgO(100) interaction potential. The Journal of Chemical Physics.

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. The Journal of Chemical Physics 134 (1), 014706.

magnetic properties

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

magnetizability tensors

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

molecular biophysics

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

molecular configurations

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

Molekulardynamik

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

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

molekulare Cluster

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

MP2

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

NMR shielding tensors

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

nuclear screening

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

optical constants

Lorenz, Marco and Usvyat, Denis and 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.

orbital calculations

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

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

Ursyvat, Denis and Civalleri, Bartolomeo and Maschio, Lorenzo and Dovesi, Roberto and Pisani, Cesari and 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, p. 214105.

Lorenz, Marco and Usvyat, Denis and 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.

periodic structures

Lorenz, Marco and Usvyat, Denis and 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.

periodische Randbedingungen

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

perturbation theory

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

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

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

Ursyvat, Denis and Civalleri, Bartolomeo and Maschio, Lorenzo and Dovesi, Roberto and Pisani, Cesari and 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, p. 214105.

Phosphorsulfidkäfig-Tantalchlorid-Addukte

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

Photochemie

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

photochemische Decarboxylierung

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

Photorezeptor

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

polymers

Lorenz, Marco and Usvyat, Denis and 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.

QM/MM

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

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

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

Quantenchemie

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

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

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

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

quantum chemistry

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

Roseoflavin

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

rotational g tensors

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

SAPT

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

SCS

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

Sensorischer Rezeptor

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

surface potential

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He–MgO(100) interaction potential. The Journal of Chemical Physics.

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. The Journal of Chemical Physics 134 (1), 014706.

surface structure

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He–MgO(100) interaction potential. The Journal of Chemical Physics.

Martinez-Casado, R. and Mallia, G. and Usvyat, D. and Maschio, L. and Casassa, S. and Schütz, Martin and Harrison, N. M. (2011) Periodic quantum mechanical simulation of the He-MgO(100) interaction potential. The Journal of Chemical Physics 134 (1), 014706.

TD-CC2

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

TD-DFT

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

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

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

thermochemistry

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

tight-binding calculations

Lorenz, Marco and Usvyat, Denis and 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.

Wannier functions

Ursyvat, Denis and Civalleri, Bartolomeo and Maschio, Lorenzo and Dovesi, Roberto and Pisani, Cesari and 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, p. 214105.

wave functions

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

This list was generated on Mon May 25 23:38:02 2015 CEST.
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