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Theoretical Chemistry

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PD Dr. Denis Usvyat

Foto Usvyat
  • Room:
  • Phone:
  • Fax:
  • Email:
  • Position:
  • Ch 14.3.83
  • +49 (0)941 943 4720
  • +49 (0)941 943 4719
  • Research and Teaching Fellow

 

Latest Publications (All Publications)

  1. M. Schütz, L. Maschio, A. J. Karttunen, D. Usvyat, Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark, J. Phys. Chem. Lett., 8, 1290 (2017).
  2. O. Masur, M. Schütz, L. Maschio, D. Usvyat, Fragment-based direct-local-ring-coupled-cluster doubles treatment embedded in the periodic Hartree-Fock solution, J. Chem. Theory Comput., 12, 5145 (2016).
  3. G. Wälz, D. Usvyat, T. Korona, and M. Schütz, A hierarchy of local Coupled Cluster Singles and Doubles response methods for Ionization Potentials, J. Chem. Phys., 144, 084117 (2016).
  4. G. Sansone, L. Maschio, D. Usvyat, M. Schütz, A. J. Karttunen, Towards an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: a Periodic Quantum Chemical Approach, J. Phys. Chem. Lett., 7, 131 (2016).
  5. D. Usvyat, High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane, J. Chem. Phys., 143, 104704 (2015).
  6. M. Schwilk, D. Usvyat and H.-J. Werner, Communication: Improved pair approximations in local coupled-cluster methods, J. Chem. Phys., 142, 121102 (2015).
  7. G. Sansone, B. Civalleri, D. Usvyat, J. Toulouse, K. Sharkas and L. Maschio, Range-separated double-hybrid density-functional theory applied to periodic systems, J. Chem. Phys., 143, 102811 (2015).
  8. D. Usvyat, L. Maschio, M. Schütz , Periodic local MP2 method employing orbital specific virtuals , J. Chem. Phys., 143, 102805 (2015).
  9. J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schütz, G. K.-L. Chan, Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy, Science, 345, 640 (2014).
  10. R. Martinez-Casado, D. Usvyat, G. Mallia, L. Maschio, S. Casassa, J. Ellis, M. Schütz and N. M. Harrison , Diffraction of helium on MgO(100) surface calculated from first-principles, Phys. Chem. Chem. Phys., 16, 21106 (2014).
 
Last Modified: Monday, July 18, 2016 [12:29:33].