Martin Schütz

Overview

Best Publications

• Molpro: a general-purpose quantum chemistry program package

  Hans-Joachim Werner;Peter James Knowles;Gerald Knizia;Frederick R. Manby

  3855
  Citations

• Low-order scaling local electron correlation methods. I. Linear scaling local MP2

  Martin Schütz;Georg Hetzer;Hans-Joachim Werner

  869
  Citations

• Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)

  Martin Schütz;Hans-Joachim Werner

  728
  Citations

• Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies

  A. Heßelmann;G. Jansen;M. Schütz

  704
  Citations

• Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)

  Martin Schütz

  409
  Citations

• Local perturbative triples correction (T) with linear cost scaling

  Martin Schütz;Hans-Joachim Werner

  402
  Citations

• High‐Accuracy Computation of Reaction Barriers in Enzymes

  Frederik Claeyssens;Jeremy N. Harvey;Frederick R. Manby;Ricardo A. Mata

  343
  Citations

• An efficient local coupled cluster method for accurate thermochemistry of large systems

  Hans-Joachim Werner;Martin Schütz

  319
  Citations

• Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n, n = 2−4

  Martin Schütz;Guntram Rauhut;Hans-Joachim Werner

  310
  Citations

• Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller–Plesset perturbation theory

  Georg Hetzer;Martin Schütz;Hermann Stoll;Hans-Joachim Werner

  306
  Citations

• Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

  Jun Yang;Weifeng Hu;Denis Usvyat;Devin Matthews

  301
  Citations

• Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals

  Martin Schütz;Frederick R. Manby

  288
  Citations

• Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications.

  Cesare Pisani;Lorenzo Maschio;Silvia Casassa;Migen Halo

  285
  Citations

• Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b

  Martin Schütz

  284
  Citations

• Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations

  Martin Schütz;Hans-Joachim Werner;Roland Lindh;Frederick R. Manby

  277
  Citations

• Intermolecular bonding and vibrations of phenol⋅H2O (D2O)

  Martin Schütz;Thomas Bürgi;Samuel Leutwyler;Thomas Fischer

  266
  Citations

• Interaction energy contributions of H-bonded and stacked structures of the AT and GC DNA base pairs from the combined density functional theory and intermolecular perturbation theory approach.

  Andreas Hesselmann;Georg Jansen;Martin Schütz

  262
  Citations

• A new, fast, semi-direct implementation of linear scaling local coupled cluster theory

  Martin Schütz

  251
  Citations

• Local-MP2 electron correlation method for nonconducting crystals.

  C. Pisani;M. Busso;G. Capecchi;S. Casassa

  249
  Citations

• On the physisorption of water on graphene: a CCSD(T) study

  Elena Voloshina;Denis Usvyat;Martin Schütz;Yuriy Dedkov;Yuriy Dedkov

  239
  Citations