Startseite UR
Einträge von Usvyat, Denis auf dem Publikationsserver
 | Eine Stufe nach oben |
Anzahl der Einträge: 41.
2016
Wälz, Gero, Usvyat, Denis 
, Korona, Tatiana und Schütz, Martin
(2016)
A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials.
The Journal of Chemical Physics 144 (8), 084117.
Volltext nicht vorhanden.
, Korona, Tatiana und Schütz, Martin
(2016)
A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials.
The Journal of Chemical Physics 144 (8), 084117.
Volltext nicht vorhanden.
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.
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.
, 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
Schwilk, Max, Usvyat, Denis und Werner, Hans-Joachim
(2015)
Communication: Improved pair approximations in local coupled-cluster methods.
The Journal of Chemical Physics 142 (12).
Volltext nicht vorhanden.
und Werner, Hans-Joachim
(2015)
Communication: Improved pair approximations in local coupled-cluster methods.
The Journal of Chemical Physics 142 (12).
Volltext nicht vorhanden.
Usvyat, Denis
(2015)
High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane.
The Journal of Chemical Physics 143 (10).
Volltext nicht vorhanden.
(2015)
High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane.
The Journal of Chemical Physics 143 (10).
Volltext nicht vorhanden.
Usvyat, Denis , Maschio, Lorenzo und Schütz, Martin
(2015)
Periodic local MP2 method employing orbital specific virtuals.
The Journal of Chemical Physics 143 (10).
Volltext nicht vorhanden.
, Maschio, Lorenzo und Schütz, Martin
(2015)
Periodic local MP2 method employing orbital specific virtuals.
The Journal of Chemical Physics 143 (10).
Volltext nicht vorhanden.
Sansone, Giuseppe , Civalleri, Bartolomeo , Usvyat, Denis , Toulouse, Julien , Sharkas, Kamal und Maschio, Lorenzo
(2015)
Range-separated double-hybrid density-functional theory applied to periodic systems.
The Journal of Chemical Physics 143 (10).
Volltext nicht vorhanden.
, Civalleri, Bartolomeo , Usvyat, Denis , Toulouse, Julien , Sharkas, Kamal und Maschio, Lorenzo
(2015)
Range-separated double-hybrid density-functional theory applied to periodic systems.
The Journal of Chemical Physics 143 (10).
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.
, 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.
Martinez-Casado, Ruth, Usvyat, Denis , Maschio, Lorenzo , Mallia, Giuseppe , Casassa, Silvia , Ellis, John, Schütz, Martin und Harrison, Nicholas M.
(2014)
Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100).
Physical Review B 89 (20).
Volltext nicht vorhanden.
, Maschio, Lorenzo , Mallia, Giuseppe , Casassa, Silvia , Ellis, John, Schütz, Martin und Harrison, Nicholas M.
(2014)
Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100).
Physical Review B 89 (20).
Volltext nicht vorhanden.
Martinez-Casado, Ruth, Usvyat, Denis , Mallia, Giuseppe , Maschio, Lorenzo , Casassa, Silvia , Ellis, John, Schütz, Martin und Harrison, Nicholas M.
(2014)
Diffraction of helium on MgO(100) surface calculated from first-principles.
Phys. Chem. Chem. Phys. 16 (39), S. 21106-21113.
Volltext nicht vorhanden.
, Mallia, Giuseppe , Maschio, Lorenzo , Casassa, Silvia , Ellis, John, Schütz, Martin und Harrison, Nicholas M.
(2014)
Diffraction of helium on MgO(100) surface calculated from first-principles.
Phys. Chem. Chem. Phys. 16 (39), S. 21106-21113.
Volltext nicht vorhanden.
Schütz, Martin, Masur, Oliver und Usvyat, Denis
(2014)
Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation.
The Journal of Chemical Physics 140 (24).
Volltext nicht vorhanden.
(2014)
Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation.
The Journal of Chemical Physics 140 (24).
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, 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.
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.
Müller, Carsten und Usvyat, Denis
(2013)
Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals.
Journal of Chemical Theory and Computation 9 (12), S. 5590-5598.
Volltext nicht vorhanden.
(2013)
Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals.
Journal of Chemical Theory and Computation 9 (12), S. 5590-5598.
Volltext nicht vorhanden.
Usvyat, Denis
(2013)
Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method.
Journal of Chemical Physics 139, S. 194101.
2012
Wälz, Gero, Kats, Daniel , Usvyat, Denis , Korona, Tatiana und Schütz, Martin
(2012)
Application of Hermitian time-dependent coupled-cluster responseAnsätzeof second order to excitation energies and frequency-dependent dipole polarizabilities.
Physical Review A 86 (5).
Volltext nicht vorhanden.
, Usvyat, Denis , Korona, Tatiana und Schütz, Martin
(2012)
Application of Hermitian time-dependent coupled-cluster responseAnsätzeof second order to excitation energies and frequency-dependent dipole polarizabilities.
Physical Review A 86 (5).
Volltext nicht vorhanden.
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.
, 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.
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.
, 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
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.
, 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, Denis, Maschio, L., Casassa, S., Schütz, Martin 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), S. 14750-14757.
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.
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.
Müller, Carsten, Usvyat, Denis und Stoll, Hermann
(2011)
Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal.
Physical Review B 83 (24).
Volltext nicht vorhanden.
und Stoll, Hermann
(2011)
Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal.
Physical Review B 83 (24).
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.
Halo, M., Casassa, S., Maschio, L., Pisani, C., Dovesi, R., Ehinon, D., Baraille, I., Rerat, M. und Usvyat, Denis
(2011)
Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.
Physical Chemistry, Chemical Physics (13), S. 4434-4443.
Martinez-Casado, R., Mallia, G. , Usvyat, Denis , Maschio, L. , Casassa, S. , Schütz, Martin und Harrison, N. M.
(2011)
Periodic quantum mechanical simulation of the He-MgO(100) interaction potential.
The Journal of Chemical Physics 134 (1), 014706.
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.
, 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.
2010
Maschio, Lorenzo , Usvyat, Denis und Civalleri, Bartolomeo
(2010)
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method.
CrystEngComm 12 (8), S. 2429.
Volltext nicht vorhanden.
, Usvyat, Denis und Civalleri, Bartolomeo
(2010)
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method.
CrystEngComm 12 (8), S. 2429.
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.
, 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.
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 , 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.
, 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.
2009
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.
, 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.
2008
Maschio, Lorenzo und Usvyat, Denis
(2008)
Fitting of local densities in periodic systems.
Physical Review B 78 (7).
Volltext nicht vorhanden.
und Usvyat, Denis
(2008)
Fitting of local densities in periodic systems.
Physical Review B 78 (7).
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.
, 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.
, 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.
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.
, 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.
Usvyat, Denis , Maschio, Lorenzo , Manby, Frederick R., Casassa, Silvia , Schütz, Martin und Pisani, Cesare
(2007)
Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal.
Physical Review B 76 (7).
Volltext nicht vorhanden.
, Maschio, Lorenzo , Manby, Frederick R., Casassa, Silvia , Schütz, Martin und Pisani, Cesare
(2007)
Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal.
Physical Review B 76 (7).
Volltext nicht vorhanden.
2005
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.
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.
Universitätsbibliothek
Publikationsserver
Kontakt:
Publizieren: oa@ur.de
0941 943 -4239 oder -69394
Dissertationen: dissertationen@ur.de
0941 943 -3904
Forschungsdaten: datahub@ur.de
0941 943 -5707