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Jump to: 2016 | 2013 | 2012 | 2011
Number of items at this level: 8.

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.

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.

2013

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.

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

2012

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.

2011

Ursyvat, 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.

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.

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.

This list was generated on Sat Sep 26 02:26:12 2020 CEST.
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