Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy J Yang, W Hu, D Usvyat, D Matthews, M Schütz, GKL Chan Science 345 (6197), 640-643, 2014 | 283 | 2014 |
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications C Pisani, L Maschio, S Casassa, M Halo, M Schütz, D Usvyat Journal of computational chemistry 29 (13), 2113-2124, 2008 | 281 | 2008 |
On the physisorption of water on graphene: a CCSD (T) study E Voloshina, D Usvyat, M Schütz, Y Dedkov, B Paulus Phys. Chem. Chem. Phys. 13 (25), 12041-12047, 2011 | 221 | 2011 |
Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms L Maschio, D Usvyat, FR Manby, S Casassa, C Pisani, M Schütz Physical Review B 76 (7), 075101, 2007 | 186 | 2007 |
C ryscor: a program for the post-Hartree–Fock treatment of periodic systems C Pisani, M Schütz, S Casassa, D Usvyat, L Maschio, M Lorenz, A Erba Physical Chemistry Chemical Physics 14 (21), 7615-7628, 2012 | 166 | 2012 |
Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal D Usvyat, L Maschio, FR Manby, S Casassa, M Schütz, C Pisani Physical Review B 76 (7), 075102, 2007 | 110 | 2007 |
Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH and CO using extended basis sets L Maschio, D Usvyat, M Schütz, B Civalleri The Journal of chemical physics 132, 134706, 2010 | 93 | 2010 |
Toward an accurate estimate of the exfoliation energy of black phosphorus: a periodic quantum chemical approach G Sansone, L Maschio, D Usvyat, M Schütz, A Karttunen The journal of physical chemistry letters 7 (1), 131-136, 2016 | 84 | 2016 |
Communication: Improved pair approximations in local coupled-cluster methods M Schwilk, D Usvyat, HJ Werner The Journal of Chemical Physics 142 (12), 2015 | 83 | 2015 |
Temperature dependence of infrared-active phonons in A combined spectroscopic and first-principles study V Železný, E Cockayne, J Petzelt, MF Limonov, DE Usvyat, VV Lemanov, ... Physical Review B 66 (22), 224303, 2002 | 82 | 2002 |
Photonic band-gap structure: From spectroscopy towards visualization AV Baryshev, AA Kaplyanskii, VA Kosobukin, KB Samusev, DE Usvyat, ... Physical Review B 70 (11), 113104, 2004 | 81 | 2004 |
On the use of the Laplace transform in local correlation methods D Kats, D Usvyat, M Schütz Phys. Chem. Chem. Phys. 10 (23), 3430-3439, 2008 | 75 | 2008 |
Fitting of local densities in periodic systems L Maschio, D Usvyat Physical Review B 78 (7), 073102, 2008 | 74 | 2008 |
Light diffraction from opal-based photonic crystals with growth-induced disorder: Experiment and theory AV Baryshev, VA Kosobukin, KB Samusev, DE Usvyat, MF Limonov Physical Review B—Condensed Matter and Materials Physics 73 (20), 205118, 2006 | 73 | 2006 |
Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code D Usvyat, L Maschio, C Pisani, M Schütz Zeitschrift für Physikalische Chemie 224 (3-4), 441-454, 2010 | 68 | 2010 |
Accurate Condensed Phase Quantum Chemistry M Schütz, D Usvyat, M Lorenz, C Pisani, L Maschio, S Casassa, M Halo CRC Press, Boca Raton, Fl (USA), 2010 | 65* | 2010 |
Bragg diffraction of light in synthetic opals AV Baryshev, AA Kaplyanskii, VA Kosobukin, MF Limonov, KB Samusev, ... Physics of the Solid State 45 (3), 459-471, 2003 | 59 | 2003 |
Incrementally corrected periodic local MP2 calculations: I. The cohesive energy of molecular crystals C Müller, D Usvyat Journal of Chemical Theory and Computation 9 (12), 5590-5598, 2013 | 56 | 2013 |
Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH D Usvyat, B Civalleri, L Maschio, R Dovesi, C Pisani, M Schütz The Journal of chemical physics 134, 214105, 2011 | 56 | 2011 |
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method L Maschio, D Usvyat, B Civalleri CrystEngComm 12 (8), 2429-2435, 2010 | 56 | 2010 |