UR Home
Bibliography of the Universität Regensburg
- University of Regensburg (34)
- Chemistry and Pharmacy (34)
- Institut für Physikalische und Theoretische Chemie (34)
- Research Group Theoretical Chemistry (34)
- PD Dr. Denis Usvyat (34)
- Research Group Theoretical Chemistry (34)
- Institut für Physikalische und Theoretische Chemie (34)
- Chemistry and Pharmacy (34)
Number of items at this level: 34.
2016
Masur, Oliver, Schütz, Martin, Maschio, Lorenzo 
and 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), pp. 5145-5156.
Fulltext not available.
and 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), pp. 5145-5156.
Fulltext not available.
Sansone, Giuseppe , Maschio, Lorenzo , Usvyat, Denis , Schütz, Martin and 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), pp. 131-136.
Fulltext not available.
, Maschio, Lorenzo , Usvyat, Denis , Schütz, Martin and 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), pp. 131-136.
Fulltext not available.
2015
Schwilk, Max, Usvyat, Denis and Werner, Hans-Joachim
(2015)
Communication: Improved pair approximations in local coupled-cluster methods.
The Journal of Chemical Physics 142 (12).
Fulltext not available.
and Werner, Hans-Joachim
(2015)
Communication: Improved pair approximations in local coupled-cluster methods.
The Journal of Chemical Physics 142 (12).
Fulltext not available.
2014
Yang, Jun , Hu, Weifeng, Usvyat, Denis , Matthews, Devin, Schütz, Martin and Chan, Garnet Kin-Lic
(2014)
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy.
Science 345 (6197), pp. 640-643.
Fulltext not available.
, Hu, Weifeng, Usvyat, Denis , Matthews, Devin, Schütz, Martin and Chan, Garnet Kin-Lic
(2014)
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy.
Science 345 (6197), pp. 640-643.
Fulltext not available.
Martinez-Casado, Ruth, Usvyat, Denis , Mallia, Giuseppe , Maschio, Lorenzo , Casassa, Silvia , Ellis, John, Schütz, Martin and Harrison, Nicholas M.
(2014)
Diffraction of helium on MgO(100) surface calculated from first-principles.
Phys. Chem. Chem. Phys. 16 (39), pp. 21106-21113.
Fulltext not available.
, Mallia, Giuseppe , Maschio, Lorenzo , Casassa, Silvia , Ellis, John, Schütz, Martin and Harrison, Nicholas M.
(2014)
Diffraction of helium on MgO(100) surface calculated from first-principles.
Phys. Chem. Chem. Phys. 16 (39), pp. 21106-21113.
Fulltext not available.
2013
Hinreiner, Matthias, Ryndyk, Dmitry, Usvyat, Denis , Merz, Thomas, Schütz, Martin and Richter, Klaus
(2013)
Influencing the conductance in biphenyl-like molecular junctions with THz radiation.
physica status solidi b 250 (11), pp. 2408-2416.
Fulltext restricted.
, Merz, Thomas, Schütz, Martin and Richter, Klaus
(2013)
Influencing the conductance in biphenyl-like molecular junctions with THz radiation.
physica status solidi b 250 (11), pp. 2408-2416.
Fulltext restricted.
Masur, Oliver, Usvyat, Denis and Schütz, Martin
(2013)
Efficient and accurate treatment of weak pairs in local CCSD(T) calculations.
Journal of Chemical Physics 139, p. 164116.
Müller, Carsten and Usvyat, Denis
(2013)
Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals.
Journal of Chemical Theory and Computation 9 (12), pp. 5590-5598.
Fulltext not available.
(2013)
Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals.
Journal of Chemical Theory and Computation 9 (12), pp. 5590-5598.
Fulltext not available.
Usvyat, Denis
(2013)
Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method.
Journal of Chemical Physics 139, p. 194101.
2012
Pisani, C., Schütz, Martin, Casassa, S. , Usvyat, Denis , Maschio, L. , Lorenz, Marco and Erba, A.
(2012)
CRYSCOR: a program for the post-Hartree–Fock treatment of periodic systems.
Physical Chemistry, Chemical Physics (14), pp. 7615-7628.
Usvyat, Denis , Sadeghian, Keyarash, Maschio, Lorenzo and Schütz, Martin
(2012)
Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodicab initiostudy.
Physical Review B 86 (4).
Fulltext not available.
, Sadeghian, Keyarash, Maschio, Lorenzo and Schütz, Martin
(2012)
Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodicab initiostudy.
Physical Review B 86 (4).
Fulltext not available.
Lorenz, Marco, Maschio, Lorenzo , Usvyat, Denis and 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, p. 204119.
Usvyat, Denis , Yin, Congling , Wälz, Gero, Mühle, Claus, Schütz, Martin and Jansen, Martin
(2012)
Phase transition in GeF2driven by change of type of intermolecular interaction.
Physical Review B 86 (5).
Fulltext not available.
, Yin, Congling , Wälz, Gero, Mühle, Claus, Schütz, Martin and Jansen, Martin
(2012)
Phase transition in GeF2driven by change of type of intermolecular interaction.
Physical Review B 86 (5).
Fulltext not available.
2011
Usvyat, Denis , Civalleri, Bartolomeo , Maschio, Lorenzo , Dovesi, Roberto, 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.
Halo, Migen, Pisani, Cesare, Maschio, Lorenzo , Casassa, Silvia , Schütz, Martin and Usvyat, Denis
(2011)
Electron correlation decides the stability of cubic versus hexagonal boron nitride.
Physical Review B 83 (3).
Fulltext not available.
, Casassa, Silvia , Schütz, Martin and Usvyat, Denis
(2011)
Electron correlation decides the stability of cubic versus hexagonal boron nitride.
Physical Review B 83 (3).
Fulltext not available.
Martinez-Casado, R., Mallia, G. , Usvyat, D. , Maschio, L. , Casassa, S. , Schütz, 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), p. 14750.
Fulltext not available.
, Usvyat, D. , Maschio, L. , Casassa, S. , Schütz, 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), p. 14750.
Fulltext not available.
Lorenz, Marco, 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.
Lorenz, Marco, 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).
Fulltext not available.
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).
Fulltext not available.
Müller, Carsten, Usvyat, Denis and 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).
Fulltext not available.
and 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).
Fulltext not available.
Voloshina, Elena , Usvyat, Denis , Schütz, Martin, Dedkov, Yuriy and Paulus, Beate
(2011)
On the physisorption of water on graphene: a CCSD(T) study.
Physical Chemistry, Chemical Physics (13), pp. 12041-12047.
Halo, M., Casassa, S. , Maschio, L. , Pisani, C., Dovesi, R., Ehinon, D., Baraille, I., Rérat, M. and Usvyat, D.
(2011)
Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.
Physical Chemistry Chemical Physics 13 (10), p. 4434.
Fulltext not available.
, Maschio, L. , Pisani, C., Dovesi, R., Ehinon, D., Baraille, I., Rérat, M. and Usvyat, D.
(2011)
Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.
Physical Chemistry Chemical Physics 13 (10), p. 4434.
Fulltext not available.
Martinez-Casado, R., Mallia, G. , Usvyat, Denis , Maschio, L. , Casassa, S. , 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.
Kats, Daniel , Usvyat, Denis and Schütz, Martin
(2011)
Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory.
Physical Review A 83 (6).
Fulltext not available.
, Usvyat, Denis and Schütz, Martin
(2011)
Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory.
Physical Review A 83 (6).
Fulltext not available.
2010
Maschio, Lorenzo , Usvyat, Denis and Civalleri, Bartolomeo
(2010)
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method.
CrystEngComm 12 (8), p. 2429.
Fulltext not available.
, Usvyat, Denis and Civalleri, Bartolomeo
(2010)
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method.
CrystEngComm 12 (8), p. 2429.
Fulltext not available.
Erba, Alessandro , Pisani, Cesare, Casassa, Silvia , Maschio, Lorenzo , Schütz, Martin and Usvyat, Denis
(2010)
MP2 versus density-functional theory study of the Compton profiles of crystalline urea.
Physical Review B 81 (16).
Fulltext not available.
, Pisani, Cesare, Casassa, Silvia , Maschio, Lorenzo , Schütz, Martin and Usvyat, Denis
(2010)
MP2 versus density-functional theory study of the Compton profiles of crystalline urea.
Physical Review B 81 (16).
Fulltext not available.
Maschio, Lorenzo , Usvyat, Denis , Schütz, Martin and 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).
Fulltext not available.
, Usvyat, Denis , Schütz, Martin and 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).
Fulltext not available.
Usvyat, Denis , Maschio, Lorenzo , Pisani, Cesare and Schütz, Martin
(2010)
Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code.
Zeitschrift für Physikalische Chemie 224 (3-4), pp. 441-454.
Fulltext not available.
, Maschio, Lorenzo , Pisani, Cesare and Schütz, Martin
(2010)
Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code.
Zeitschrift für Physikalische Chemie 224 (3-4), pp. 441-454.
Fulltext not available.
2009
Kats, Danylo , Usvyat, Denis , Loibl, Stefan, Merz, Thomas and 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).
Fulltext not available.
, Usvyat, Denis , Loibl, Stefan, Merz, Thomas and 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).
Fulltext not available.
2008
Maschio, Lorenzo and Usvyat, Denis
(2008)
Fitting of local densities in periodic systems.
Physical Review B 78 (7).
Fulltext not available.
and Usvyat, Denis
(2008)
Fitting of local densities in periodic systems.
Physical Review B 78 (7).
Fulltext not available.
Kats, Danylo , Usvyat, Denis and Schütz, Martin
(2008)
On the use of the Laplace transform in local correlation methods.
Physical Chemistry Chemical Physics 10 (23), p. 3430.
Fulltext not available.
, Usvyat, Denis and Schütz, Martin
(2008)
On the use of the Laplace transform in local correlation methods.
Physical Chemistry Chemical Physics 10 (23), p. 3430.
Fulltext not available.
Pisani, Cesare, Maschio, Lorenzo , Casassa, Silvia , Halo, Migen, Schütz, Martin and 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), pp. 2113-2124.
Fulltext not available.
, Casassa, Silvia , Halo, Migen, Schütz, Martin and 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), pp. 2113-2124.
Fulltext not available.
2007
Maschio, Lorenzo , Usvyat, Denis , Manby, Frederick R., Casassa, Silvia , Pisani, Cesare and Schütz, Martin
(2007)
Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms.
Physical Review B 76 (7).
Fulltext not available.
, Usvyat, Denis , Manby, Frederick R., Casassa, Silvia , Pisani, Cesare and Schütz, Martin
(2007)
Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms.
Physical Review B 76 (7).
Fulltext not available.
2005
Pisani, C., Busso, M., Capecchi, G., Casassa, S. , Dovesi, R., Maschio, L. , Zicovich-Wilson, C. and Schütz, M.
(2005)
Local-MP2 electron correlation method for nonconducting crystals.
The Journal of Chemical Physics 122 (9).
Fulltext not available.
, Dovesi, R., Maschio, L. , Zicovich-Wilson, C. and Schütz, M.
(2005)
Local-MP2 electron correlation method for nonconducting crystals.
The Journal of Chemical Physics 122 (9).
Fulltext not available.
Usvyat, Denis and Schütz, Martin
(2005)
Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids.
Theoretical Chemistry Accounts 114 (4-5), pp. 276-282.
Fulltext not available.
and Schütz, Martin
(2005)
Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids.
Theoretical Chemistry Accounts 114 (4-5), pp. 276-282.
Fulltext not available.
University Library
Publication Server
Contact:
Publishing: oa@ur.de
0941 943 -4239 or -69394
Dissertations: dissertationen@ur.de
0941 943 -3904
Research data: datahub@ur.de
0941 943 -5707