Martin Schütz

发表

Force-constant weighted redundant coordinates in molecular geometry optimizations

Roland Lindh, Anders Bernhardsson, Martin Schütz, 1999 .

Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations

Kimihiko Hirao, Roland Lindh, Martin Schütz, 2003 .

Efficient and accurate treatment of weak pairs in local CCSD(T) calculations.

Denis Usvyat, Martin Schütz, M. Schütz, 2013, The Journal of chemical physics.

A QM/MM study on the fast photocycle of blue light using flavin photoreceptors in their light-adapted/active form.

Marco Bocola, Martin Schütz, M. Schütz, 2010, Physical chemistry chemical physics : PCCP.

Stacking energies for average B-DNA structures from the combined density functional theory and symmetry-adapted perturbation theory approach.

Annamaria Fiethen, Georg Jansen, Andreas Hesselmann, 2008, Journal of the American Chemical Society.

THE MOLECULAR AND ELECTRONIC STRUCTURE OF S-TETRAZINE IN THE GROUND AND FIRST EXCITED STATE : A THEORETICAL INVESTIGATION

Hans Peter Lüthi, Jürg Hutter, Martin Schütz, 1995 .

Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2

Bernd Hartke, Hans-Joachim Werner, Martin Schütz, 1998 .

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

Bartolomeo Civalleri, Roberto Dovesi, Cesare Pisani, 2011, The Journal of chemical physics.

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

Guntram Rauhut, Hans-Joachim Werner, Martin Schütz, 1998 .

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.

Georg Jansen, Andreas Hesselmann, Martin Schütz, 2006, Journal of the American Chemical Society.

Application of Hermitian time-dependent coupled-cluster response Ansätze of second order to excitation energies and frequency-dependent dipole polarizabilities

Daniel Kats, Tatiana Korona, Denis Usvyat, 2012 .

Local CC2 response method based on the Laplace transform: analytic energy gradients for ground and excited states.

Martin Schütz, M. Schütz, Katrin Ledermüller, 2014, The Journal of chemical physics.

Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach.

Giuseppe Sansone, Lorenzo Maschio, Denis Usvyat, 2016, The journal of physical chemistry letters.

CRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems.

Cesare Pisani, Lorenzo Maschio, Silvia Casassa, 2012, Physical chemistry chemical physics : PCCP.

A multistate local coupled cluster CC2 response method based on the Laplace transform.

Martin Schütz, M. Schütz, Danylo Kats, 2009, The Journal of chemical physics.

Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting.

Tatiana Korona, Martin Schütz, M. Schütz, 2007, The Journal of chemical physics.

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

Martin Schütz, M. Schütz, 2000 .

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

Georg Hetzer, Hans-Joachim Werner, Hermann Stoll, 2000 .

Molpro: a general‐purpose quantum chemistry program package

Martin Schütz, Gerald Knizia, P. Knowles, 2012 .

The orbital-specific virtual local triples correction: OSV-L(T).

Frederick R Manby, Garnet Kin-Lic Chan, Hans-Joachim Werner, 2013, The Journal of chemical physics.

Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms

Frederick R. Manby, Cesare Pisani, Lorenzo Maschio, 2007 .

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

Hans-Joachim Werner, Martin Schütz, M. Schütz, 2001 .

Local CC2 response method for triplet states based on Laplace transform: excitation energies and first-order properties.

Daniel Kats, Tatiana Korona, Martin Schütz, 2010, The Journal of chemical physics.

High-accuracy computation of reaction barriers in enzymes.

Adrian J Mulholland, Walter Thiel, Frederick R Manby, 2006, Angewandte Chemie.

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

Martin Schütz, M. Schütz, 2002 .

Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids.

Lorenzo Maschio, Denis Usvyat, Martin Schütz, 2012, The Journal of chemical physics.

Correlation regions within a localized molecular orbital approach.

Hans-Joachim Werner, Martin Schütz, Ricardo A Mata, 2008, The Journal of chemical physics.

Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Excitations in Molecules

Daniel Kats, Hans-Joachim Werner, Tatiana Korona, 2011 .

Local CC2 response method based on the Laplace transform: orbital-relaxed first-order properties for excited states.

Daniel Kats, Martin Schütz, M. Schütz, 2013, The Journal of chemical physics.

Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers.

Denis Usvyat, Martin Schütz, M. Schütz, 2011, The Journal of chemical physics.

Integral-direct electron correlation methods

Roland Lindh, Hans-Joachim Werner, Martin Schütz, 1999 .

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

Georg Hetzer, Hans-Joachim Werner, Martin Schütz, 1999 .

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

Hans-Joachim Werner, Martin Schütz, M. Schütz, 2011, The Journal of chemical physics.

Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids

Denis Usvyat, Martin Schütz, M. Schütz, 2005 .

An ant system for the maximum independent set problem

Zbigniew Michalewicz, Guillermo Leguizamón, Martin Schütz, 2001 .

An integral direct, distributed-data, parallel MP2 algorithm

Roland Lindh, Martin Schütz, R. Lindh, 1997 .

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

Martin Schütz, M. Schütz, 2002 .

Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal

Frederick R. Manby, Cesare Pisani, Lorenzo Maschio, 2007 .

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

Frederick R Manby, Roland Lindh, Hans-Joachim Werner, 2004, The Journal of chemical physics.

Periodic local MP2 method employing orbital specific virtuals.

Lorenzo Maschio, Denis Usvyat, Martin Schütz, 2015, The Journal of chemical physics.

The orbital-specific-virtual local coupled cluster singles and doubles method.

Frederick R Manby, Jun Yang, Garnet Kin-Lic Chan, 2012, The Journal of chemical physics.

The water dimer interaction energy: Convergence to the basis set limit at the correlated level

Roland Lindh, Per-Olof Widmark, Gunnar Karlström, 1997 .

Local perturbative triples correction (T) with linear cost scaling

Hans-Joachim Werner, Martin Schütz, M. Schütz, 2000 .

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

Frederick R. Manby, Martin Schütz, M. Schütz, 2003 .

Local CC2 electronic excitation energies for large molecules with density fitting.

Tatiana Korona, Martin Schütz, M. Schütz, 2006, The Journal of chemical physics.

A conclusive mechanism of the photoinduced reaction cascade in blue light using flavin photoreceptors.

Marco Bocola, Martin Schütz, M. Schütz, 2008, Journal of the American Chemical Society.