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Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > PD Dr. Denis Usvyat

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.

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.

Usvyat, Denis (2013) Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method. Journal of Chemical Physics 139, S. 194101.

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.

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 , 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.

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.

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.

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.

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.

Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > Prof. Dr. Martin Schütz

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.

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.

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 , 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.

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.

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.