Bibliographie der Universität Regensburg

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Anzahl der Einträge in dieser Kategorie: 8.

Artikel

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.

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.

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.

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.

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