Humboldt-Universität zu Berlin - Mathematisch-Naturwissenschaftliche Fakultät - Theoretische Chemie

Publikationen


2017

 

  1. T. Tsatsoulis, F. Hummel, D. Usvyat, M. Schütz, G.H. Booth, S.S. Simon, M.J. Gillan, D. Alfe, A. Michaelides, A. Grüneis
    A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
    J. Chem. Phys., 146, 204108 (2017).
  2. M. Schütz, L. Maschio, A.J. Karttunen, D. Usvyat
    Dispersion interactions in silicon allotropese
    Phys. Chem. Chem. Phys., 19, 7699-7707 (2017).
  3. 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).

2016
  1. 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 Comp., 12, 5145 (2016).
  2. G. Wälz, D. Usvyat, T. Korona, M. Schütz
    A hierarchy of local Coupled Cluster Singles and Doubles response methods for Ionization Potential
    J. Chem. Phys., 144, 084117 (2016).
  3. G. Sansone, L. Maschio, D. Usvyat, M. Schütz, A. J. Karttunen
    Towards an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: a Peiodic Quantum Chemical Approach
    J. Phys. Chem. Lett., 7, 131 (2016).

2015
  1. D. Usvyat
    High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane
    J. Chem. Phys., 143, 104704 (2015).
  2. M. Schwilk, D. Usvyat, H.-J. Werner
    Communication: Improved pair approximation in local coupled-cluster methods
    J. Chem. Phys., 142, 121102 (2015).
  3. G. Sansone, B. Civalleri, D. Usvyat, J. Toulouse, K. Sharkas, L. Maschio
    Range-separeted double-hybrid density-funtional theory applied to periodic systems
    J. Chem. Phys., 143, 102811 (2015).
  4. M. Schütz
    Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)
    J. Chem. Phys., 142, 214103 (2015).
  5. D. Usvyat, L. Maschio, M. Schütz
    Periodic local MP2 method employing orbital specific virtuals
    J. Phys. Chem., 143, 102805 (2015).

2014
  1. 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).
  2. R. Martinez-Casado, D. Usvyat, G. Mallia, L. Maschio, S. Casassa, J. Ellis, M. Schütz, N.M. Harrison
    Diffraction of helium on MgO(100) surface calculated from first-principles
    Phys. Chem. Chem. Phys., 16, 21106 (2014).
  3. S. Loibl, M. Schütz
    Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals
    J. Chem. Phys., 141, 024108 (2014).
  4. M. Schütz, O. Masur, D. Usvyat
    Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation
    J. Chem. Phys., 140, 244107 (2014).
  5. D. Usvyat
    Local post-Hartree-Fock methods for periodic systems
    University of Regensburg, Habilitationsschrift (2014).
  6. R. Martinez-Casado, D. Usvyat, L. Maschio, G. Mallia, S. Casassa, J. Ellis, M. Schütz, N.M. Harrison
    Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)
    Phys. Rev. B, 89, 205138 (2014).
  7. K. Ledermüller, M. Schütz
    Local CC2 response method based on the Laplace transform: Analytic energy gradients for ground and excited states
    J. Phys. Chem., 140, 164113 (2014).

2013
  1. D. Usvyat
    Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method
    J. Chem. Phys., 139, 194101 (2013).
  2. C. Müller, D. Usvyat
    Incrementally-corrected periodic local-MP2 calculations: I. The cohesive energy of molecular crystals
    J. Chem. Theory Comput., 9, 5590 (2013).
  3. O. Masur, D. Usvyat, M. Schütz
    Efficient and accurate treatment of weak pairs in local CCSD(T) calculations
    J. Chem. Phys., 139, 164116 (2013).
  4. M. Hinreiner, D.A. Ryndyk, D. Usvyat, T. Merz, M. Schütz, K. Richter
    Influencing the conductance in biphenyl-like molecular junctions with THz radiation
    Phys. Stat. Sol. (b), 250, 2408 (2013).
  5. T. Merz, M. Wenninger, M. Weinberger, E. Riedle, H.-A. Wagenknecht, M. Schütz
    Conformational control of benzophenone-sensitized charge transfer in dinucleotides
    Phys. Chem. Chem. Phys., 15, 18607 (2013).
  6. K. Ledermüller, D. Kats, M. Schütz
    Local CC2 response method based on the Laplace transform: Orbital-relaxed first-order properties for excited states
    J. Chem. Phys., 139, 084111 (2013).
  7. T. Merz, M. Schütz
    Description of excited states in photocatalysis with theoretical methods
    in: Chemical Photocatalysis (Ed.: B. König), Chapter 14, 263 (2013).
  8. M. Schütz, J. Yang, G. Chan, F. Manby, H.-J. Werner
    The orbital-specific virtual local triples correction: OSV-L(T)
    J. Chem. Phys., 138, 054109 (2013).

2012
  1. M. Lorenz, L. Maschio, M. Schütz, D. Usvyat
    Local ab initio methods for calculation optical band gaps in periodic systems: II. Periodic density fitted local configuration interaction singles method for solids
    J. Chem. Phys., 137, 204119 (2012).
  2. G. Wälz, D. Kats, D. Usvyat, T. Korona, M. Schütz
    Application of Hermitian time-dependet coupled-cluster linear response Ansätze of second-order in application to excitation energies and frequency-dependent dipole polarizabilities
    Phys. Rev. A, 86, 052519 (2012).
  3. S. Loibl, M. Schütz
    NMR shielding tensors for density fitted local second-order Møller-Plesser perturbation theory using gauge including atomic orbitals
    J. Chem. Phys., 137, 084107 (2012).
  4. D. Usvyat, C. Yin, G. Wälz, C. Mühle, M. Schütz, M. Jansen
    Phase trensition in GeF2 driven by change of type of intermolecular interaction
    Phys. Rev. B, 86, 054102 (2012).
  5. D. Usvyat, K. Sadeghian, L. Maschio, M. Schütz
    Geometrical frustration of an argon monolayer adsorbed on the MgO(100) surface: An accurate periodic ab initio study
    Phys. Rev. B, 86, 045412 (2012).
  6. J. Yang, G. K.-L. Chan, F.R. Manby, M. Schütz, H.-J. Werner
    The orbital-specific virtual local coupled cluster singles and doubles method: OSV-LCCSD
    J. Chem. Phys., 136, 144105 (2012).
  7. C. Pisani, M. Schütz, S. Casassa, D. Usvyat, L. Maschio, M. Lorenz, A. Erba
    Cryscor: a program for the post-Ahrtree-Fock treatment of periodic systems
    Phys. Chem. Chem. Phys., 14, 7615 (2012).
  8. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz
    Molpro - a general purpose quantum chemistry program package
    WIREs Comput. Mol. Sci., 2, 242 (2012).

2011
  1. H.-J. Werner, M. Schütz
    An efficient local coupled cluster method for accurate thermochemistry of large systems
    J. Chem. Phys., 135, 144116 (2011).
  2. T. Merz, K. Sadeghian, M. Schütz
    Why BLUF photoreceptors with roseoflavin cofactor loose their biological functionality
    Phys. Chem. Chem. Phys., 13, 14775 (2011).
  3. R. Martinez-Casado, G. Mallia, D. Usvyat, L. Maschio, S. Casassa, M. Schütz, N. M. Harrison
    He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential
    Phys. Chem. Chem. Phys., 13, 14750 (2011).
  4. C. Müller, D. Usvyat, H. Stoll
    Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal
    Phys. Rev. B, 83, 245136 (2011).
  5. D. Kats, D. Usvyat, M. Schütz
    Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory
    Phys. Rev. A, 83, 062503 (2011).
  6. D. Usvyat, B. Civallerin, L. Maschio, R. Dovesi, C. Pisani, M. Schütz
    Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH
    J. Chem. Phys., 134, 214105 (2011).
  7. E. Voloshina, D. Usvyat, M. Schütz, Y. Dedkov, B. Paulus
    On the physisorption of water on graphene: a CCSD(T) study
    Phys. Chem. Chem. Phys., 13, 12041 (2011).
  8. T. Korona, D. Kats, M. Schütz, T.B. Adler, Y. Liu, H.-J. Werner
    Local approximations for an efficient and accurate treatment of electron correlation and electron excitations in molecules
    Linear-Scaling Techniques in Computational Chemistry and Physics, Series: Challenges and Advances in Computational Chemistry and Physics 13, 345 (2011).
  9. K. Sadeghian, M. Bocola, M. Schütz
    Intermolecular interactions in photodamaged DNA from density functional theory-symmetry-adapted perturbation theory
    ChemPhysChem, 12, 1251 (2011).
  10. M. Lorenz, D. Usvyat, M. Schütz
    Local ab initio methods for calculating optical band gaps in periodic systems: I. Periodic density fitted local Configuration Interaction Singles method for polymers
    J. Chem. Phys., 134, 094101 (2011).
  11. M. Halo, S. Casassas, L. Maschio, C. Pisani, R. Dovesi, D. Ehinon, I Baraille, M. Rérat, D. Usvyat
    Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN
    Phys. Chem. Chem. Phys., 13, 4434 (2011).
  12. M. Halo, C. Pisani, L. Maschio, S. Casassa, M. Schütz, D. Usvyat
    Electron correlation decides the stability of cubic versus hexagonal boron nitride
    Phys. Rev. B, 83, 035117 (2011).
  13. R. Martinez-Casado, G. Mallia, D. Usvyat, L. Maschio, S. Casassa, M. Schütz, N. Harrison
    Periodic Quantum Mechanical Simulation of the He-MgO(100) Interaction Potential
    J. Chem. Phys., 134, 014706 (2011).

2010
  1. K. Freundorfer, D. Kats, T. Korona, M. Schütz
    Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties
    J. Chem. Phys., 133, 244110 (2010).
  2. K. Sadeghian, M. Bocola, T. Merz, M. Schütz
    Theoretical Study on the Repair Mechanism of the (6−4) Photolesion by the (6−4) Photolyase
    J. Am. Chem. Soc., 132, 16285 (2010).
  3. D. Schemmel, M. Schütz
    Molecular aniline clusters. II. The low-lying electronic excited states
    J. Chem. Phys., 133, 134307 (2010).
  4. M. Schütz, D. Usvyat, M. Lorenz, C. Pisani, L. Maschio, S. Casassa, M. Halo
    Accurate Condensed-Phase Quantum Chemistry
    Accurate Condensed-Phase Quantum Chemistry, Series Computation Chemistry, 27 (2010).
  5. K. Sadeghian, M. Bocola, M. Schütz
    A QM/MM study on the fast photocycle of blue light using flavin photoreceptors in their light-adapted/active form
    Phys. Chem. Chem. Phys., 12, 8840 (2010).
  6. L. Maschio, D. Usvyat, B. Civalleri
    Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method
    CrystEngComm., 12, 2429 (2010).
  7. D. Usvyat, L. Maschio, C. Pisani, M. Schütz
    Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
    Z. Phys. Chem. -special issue SPP1145, 224, 441 (2010).
  8. D. Kats, M. Schütz
    Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules
    Z. Phys. Chem. - special issue SPP1145, 224, 601 (2010).
  9. D. Schemmel, M. Schütz
    Molecular aniline clusters. I. The electronic ground state
    J. Chem. Phys., 132, 174303 (2010).
  10. A. Erba, C. Pisani, S. Casassa, L. Maschio, M. Schütz, D. Usvyat
    MP2 versus density-functional theory study of the Compton profiles of crystalline urea
    Phys. Rev. B, 81, 165108 (2010).
  11. L. Maschio, D. Usvyat, M. Schütz, B. Civalleri
    Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets
    J. Chem. Phys., 132, 134706 (2010).
  12. S. Loibl, F.R. Manby, M. Schütz
    Density fitted, local Hartree–Fock treatment of NMR chemical shifts using London atomic orbitals
    Mol. Phys., 108, 477 (2010).

2009
  1. D. Kats, M. Schütz
    A multistate local coupled cluster CC2 response method based on the Laplace transform
    J. Chem. Phys., 131, 124117 (2009).
  2. D. Kats, D. Usvyat, S. Loibl, T. Merz, M. Schütz
    Comment on “Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller–Plesset perturbation theories” [J. Chem. Phys. 129, 044112 (2008)]
    J. Chem. Phys., 130, 127101 (2009).
  3. D. Hoppe, D. Schemmel, M. Schütz, A. Pfitzner
    Nb and Ta Adducts: Connecting d0 Metal Chlorides and Phosphorus Sulfide Cages
    Chem. Eur. J., 15, 7129-7138 (2009).

2008
  1. K. Sadeghian, M. Bocola, M. Schütz
    A Conclusive Mechanism of the Photoinduced Reaction Cascade in Blue Light Using Flavin Photoreceptors
    J. Am. Chem. Soc., 130, 12501 (2008).
  2. L. Maschio, D. Usvyat
    Fitting of local densities in periodic systems
    Phys. Rev. B, 78, 073102 (2008).
  3. D. Schemmel, M. Schütz
    The 2-naphthol-water2 cluster: Two competing types of hydrogen-bonding arrangements
    J. Chem. Phys., 129, 034301 (2008).
  4. D. Kats, D. Usvyat, M. Schütz
    On the use of the Laplace transform in local correlation methods
    Phys. Chem. Chem. Phys., 10, 3430 (2008).
  5. C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, D. Usvyat
    Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
    J. Comput. Chem., 29, 2113 (2008).
  6. D. Usvyat, M. Schütz
    Orbital-unrelaxed Lagrangian density matrices for periodic systems at the local MP2 level
    J. Phys.: Conf. Ser., Honorary issue Pisani, 117, 012027 (2008).
  7. R.A. Mata, H.-J. Werner, M. Schütz
    Correlation regions within a localized molecular orbital approach
    J. Chem. Phys. , 128, 144106 (2008).
  8. A. Fiethen, G. Jansen, A. Heßelmann, M. Schütz
    Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach
    J. Am. Chem. Soc., 130, 1802 (2008).
  9. J. Svoboda, B. König, K. Sadeghian, M. Schütz
    2'-Oxoethyl Flavin Revisited
    Z. Naturforsch. B., 63, 47 (2008).

2007
  1. D. Schemmel, M. Schütz
    Phenol-water1⩽n⩽3 revisited: An ab initio study on the photophysics of these clusters at the level of coupled cluster response theory
    J. Chem. Phys., 127, 174304 (2007).
  2. D. Schemmel, M. Schütz
    Phenol-water1⩽n⩽3 revisited: An ab initio study on the photophysics of these clusters at the level of coupled cluster response theory
    Vir. J. Bio. Phys. Res., 14, (2007).
  3. D. Kats, T. Korona, M. Schütz
    Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting
    J. Chem. Phys., 127, 064107 (2007).
  4. D. Usvyat, L. Maschio, F.R. Manby, S. Casassa, M. Schütz, C. Pisani
    Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal
    Phys. Rev. B, 76, 075102 (2007).
  5. L. Maschio, D. Usvyat, F.R. Manby, S. Casassa, C. Pisani, M. Schütz
    Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms
    Phys. Rev. B, 76, 075101 (2007).
  6. K. Sadeghian, M. Schütz
    On the Photophysics of Artificial Blue-Light Photoreceptors:  An Ab Initio Study on a Flavin-Based Dye Dyad at the Level of Coupled-Cluster Response Theory
    J. Am. Chem. Soc., 129, 4068 (2007).

2006
  1. F. Claeyssens, J.N. Harvey, F.R. Manby, R.A. Mata, A.J. Mulholland, K.E. Ranaghan, M. Schütz, S. Thiel, W. Thiel, H.-J. Werner
    High-Accuracy Computation of Reaction Barriers in Enzymes
    Angew. Chem. Int. Ed., 45, 6856 (2006).
  2. D. Kats, T. Korona, M. Schütz
    Local CC2 electronic excitation energies for large molecules with density fitting
    J. Che, Phys., 125, 104106 (2006).
  3. A. Heßelmann, G. Jansen, M. Schütz
    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
    J. Chem. Phys., 107, 4597 (1997).
  4. A.V. Baryshev, V.A. Kosobukin, K.B. Samusev, D.E. Usvyat, M.F. Limonov
    Light diffraction from opal-based photonic crystals with growth-induced disorder: Experiment and theory
    Phys. Rev. B, 73, 205118 (2006).

2005
  1. D. Usvyat, M. Schütz
    Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids
    Theor. Chem. Acc., 114, 276 (2013).
  2. R. A. Evarestov, V.P. Smirnov, D. E. Usvyat
    Wannier-type atomic orbitals for periodic systems
    Theor. Chem. Acc., 114, 19 (2005).
  3. R. A. Evarestov, V.P. Smirnov, I.I. Tupitsyn, D. E. Usvyat
    Local characteristics of the electronic structure of MgO: LCAO and plane-wave calculations
    Int. J. Quantum Chem., 104, 110 (2005).
  4. R. A. Evarestov, V.P. Smirnov, D. E. Usvyat
    Wannier functions and chemical bonding in a slab model: MgO (001) and TiO2 (110) surfaces
    Int. J. Quantum Chem., 104, 102 (2005).
  5. C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C. Zicovich-Wilson, M. Schütz
    Local-MP2 electron correlation method for non conducting crystals
    J. Chem. Phys., 122, 094113 (2005).
  6. M. Seitz, S. Stempfhuber, M. Zabel, M. Schütz, O. Reiser
    Helicale Chiralität in pentakoordinierten Zink-Komplexen - selektiver Zugang zu beiden Pseudoenantiomeren mit nur einer Ligandenkonfiguration
    Angew. Chem., 117, 246 (2005).
  7. A. Heßelmann, G. Jansen, M. Schütz
    Density-funtional theory symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecualr interaction energies
    J. Chem. Phys., 122, 014103 (2005).

2004
  1. H.-J. Werner, M. Schütz, A. Nicklaß
    Local Electron Correlation Methods with Density Fitting in MOLPRO
    High Performance Computing in Chemistry, NIC Series Vol 25, ISBN 3-00-013618-5 (2004).
  2. A.V. Baryshev, A.A. Kaplyanskii, V. A. Kosobukin, M.F. Limonov, K.B. Samusev, D.E. Usvyat
    Photonic bandgap structure: From spectroscopy towards visualization
    Phys. Rev. B, 70, 113104 (2004).
  3. M. Schütz, H.-J. Werner, R. Lindh, F.R. Manby
    Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations
    J. Chem. Phys., 121, 737 (2004).
  4. R.A. Evarestov, V.P. Smirnov, I.I. Tupitsyn, D.E. Usvyat
    Use of Wannier-type atomic orbitals in LCAO and plane wave calculations: Chemical bonding in MgO crystal
    Phys. Stat. Sol. (b), 241, R35 (2004).
  5. D.E. Usvyat, R.A. Evarestov, V.P. Smirnov
    Wannier Functions and Chemical Bonding in Crystals with the Perovskite-like Structure: SrTiO3, BaTiO3, PbTiO3 and LaMnO3
    Int. J. Quantum Chem., 100, 352 (2004).

2003
  1. M. Schütz
    Trendberichte Theoretische Chemie 2002: Lokale Korrelationsmethoden
    Nachrichten aus der Chemie, 51, 328 (2003).
  2. R.A. Evarestov, D.E. Usvyat, V.P. Smirnov
    Full Inclusion of Symmetry in Constructing Wannier Functions: Chemical Bonding in MgO and TiO2 Crystals
    Phys. Solid State, 45, 2072 (2003).
  3. A.V. Baryshev, A.A. Kaplyanskii, V.A. Kosobukin, M.F. Limonov, K.B. Samusev, D.E. Usvyat
    Three-dimensional Bragg diffraction in growth-disordered opals
    Proc. SPIE Int. Soc. Opt. Eng., 5023, 109(2003).
  4. R. Lindh, J.W. Krogh, M. Schütz, K. Hirao
    Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistens iterations
    Theor. Chem. Acc., 110, 156 (2003).
  5. R.A. Evarestov, V.P. Smirnov, D.E. Usvyat
    Chemical bonding in crystalline silver halides: Wannier-type atomatic functions approach
    Int. J. Quantum Chem., 96, 95 (2003).
  6. M. Schütz, F.R. Manby
    Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
    Phys. Chem. Chem. Phys., 5, 3349 (2003).
  7. R.A. Evarestov, V.P. Smirnov, D.E. Usvyat
    Local properties of the electronic structure of cubic SrTiO3, BaTiO3 and PbTiO3 crystals, analysed using Wannier-type atomic functions
    Solid State Commun., 127, 423 (2003).
  8. A.V. Baryshev, A.A. Kaplyanskii, V.A. Kosobukin, M.F. Limonov, K.B. Samusev, D.E. Usvyat
    Bragg Diffraction of Light in Synthetic Opals
    Phys. Solid State, 45, 459 (2003).
  9. A.V. Baryshev, A.A. Kaplyanskii, V.A. Kosobukin, M.F. Limonov, K.B. Samusev, D.E. Usvyat
    Bragg Diffraction of Light in High-quality Synthetic Opals
    Physica E, 17, 426 (2003).

2002
  1. J. Staalring, M. Schütz, R. Lindh, G. Karlström, P.-O. Widmark
    The ammonia dimer interaction energy: Convergence to the basis set limit at the correlated level
    Mol. Phys., 100, 3389 (2002).
  2. A.V. Baryshev, A.V. Ankudnov, A.A. Kaplyanskii, V.A. Kosobukin, M.F. Limonov, K.B. Samusev, D.E. Usvyat
    Optical Characterization of Synthetic Opals
    Phys. Solid State, 44, 1648 (2002).
  3. M. Schütz
    A new, fast, semi-direct implementation of Linear Scaling Local Coupled Cluster Theory
    Phys. Chem. Chem. Phys., 4, 3941 (2002).
  4. V.P. Smirnov, R. A. Evarestov, D. E. Usvyat
    Wannier-Type Atomic Functions and Chemical Bonding in Crystals
    Int. J. Quantum Chem., 88, 642 (2002).
  5. M. Schütz
    Low-order scaling local electron correlation methods. V: Connected Triples beyond (T): Linear Scaling local CCSDT-1b
    J. Chem. Phys., 116, 8772 (2002).
  6. L. Magnko, M. Schweizer, G. Rauhut, M. Schütz, H. Stoll, H.-J. Werner
    A comparison of metallophilic attraction in (X-M-PH3)2(M = Cu, Ag, Au; X = H, Cl)
    Phys. Chem. Chem. Phys., 4, 1006 (2002).
  7. V. Zelezny, J. Petzelt, E. Cockayne, M.F. Limonov, D.E. Usvyat, V.V. Lemanov, A.A. Volkov
    Temperature dependence of infrared-active phonons in CaTiO3: A combined spectroscopic and first-principles study
    Phys. Rev. B, 66, 224303 (2002).
  8. V. Zelezny, M.F. Limonov, D. Usvyat, V.V. Lemanov, J. Petzelt, A.A. Volkov
    Soft-mode behavior of incipient ferroelectric perovskite CaTiO3
    Ferroelectrics, 272, 113 (2002).

2001
  1. M. Schütz
    Electron Correlation in Large Molecular Systems: From Integral-Direct to Linear Scaling Local Correlation Methods
    University of Stuttgart, Habilitationsschrift (2001).
  2. V.P. Smirnov, D.E. Usvyat
    Variational method for the generation of localized Wannier functions on the basis of Bloch functions
    Phys. Rev. B, 64, 245108 (2001).
  3. M. Schütz, H.-J. Werner
    Low-order scaling local electron correlation methods. IV: Linear scaling local coupled-cluster (LCCSD)
    J. Chem. Phys., 114, 661 (2001).

2000
  1. P. J. Knowles, M. Schütz, H.-J. Werner
    Ab initio methods for electron correlation in molecules
    Modern Methods and Algorithms of Quantum Chemistry, NIC Series Vol 3, ISBN 3-00-005834-6 (2000).
  2. M. Schütz
    Low-order scaling local electron correlation methods. III: Linear scaling local perturbative triples correction (T)
    J. Chem. Phys., 113, 9986 (2000).
  3. G. Hetzer, M. Schütz, H. Stoll, H.-J. Werner
    Low-order scaling local electron correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller-Plesset perturbation theory
    J. Chem. Phys., 113, 9443 (2000).
  4. O. Crespo, A. Laguna, E.J. Fernandez, J.M. Lopez-de-Luzuriaga, P.G. Jones, M. Teichert, M. Monge, P. Pyykkö, N. Runeberg, M. Schütz, H.-J. Werner
    Experimental and Theoretical Studies of the d8-d10 Interaction between Pd(II) and Au(I): Bis(chloro[phenylthiomethyl)diphenylphosphine]gold(I))-dichloropalladium(II) and Related Systems
    Inorg. Chem., 39, 4786 (2000).
  5. M. Schütz, H.-J. Werner
    Local perturbative correction (T) with linear cost scaling
    Chem. Phys. Letters, 318, 370 (2000).

1999
  1. R. Eglitis, W. Jia, S. Kapphan, H. Liu, D. Usvyat, V.S. Vikhnin
    Critical effects in optical response due to charge transfer vibronic exitons and their structure in perovskite-like systems
    J. Luminescence, 83, 109 (1999).
  2. R. Lindh, A. Bernhardsson, M. Schütz
    Benzyne Thermochemistry: A Benchmark ab Initio Study
    J. Phys. Chem. A, 103, 9913 (1999).
  3. M. Schütz, G. Hetzer, H.-J. Werner
    Low-order scaling local electron correlation methods. I. Linear scaling local MP2
    J. Chem. Phys., 111, 5691 (1999).
  4. R. Lindh, A. Bernhardsson, M. Schütz
    Force-Constant Weighted Redundant Coordinates in Molecular Geometry Optimizations
    Chem. Phys. Letters, 303, 567 (1999).
  5. N. Runeberg, M. Schütz, H.-J. Werner
    The aurophilic attraction as interpreted by local correlation methods
    J. Chem. Phys., 110, 7210 (1999).
  6. V.P. Smirnov, D.E. Usvyat
    Change of the Wannier-function symmetry point by choice of Bloch-function phase factors
    Phys. Rev. B, 59, 9695 (1999).
  7. M. Schütz, R. Lindh, H.-J. Werner
    Integral-direct Electron Correlation Methods
    Mol. Phys., 96, 719 (1999).

1998
  1. B. Hartke, M. Schütz, H.-J. Werner
    Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2
    Chem. Phys., 239, 561 (1998).
  2. M. Schütz, G. Rauhut, H.-J. Werner
    Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n, n=2-4
    Chem. Phys. Letters, 258, 409 (1996).

1997
  1. M. Schütz, R. Lindh
    An integral direct, distributed-data parallel MP2 algorithm
    Theor. Chim. Acta, 95, 13 (1997).
  2. R. Lindh, U. Ryde, M. Schütz
    On the significance of the trigger reaction in the activation of the calicheamicin gammaI1 anti-cancer drug
    Theor. Chem. Acc, 97, 203 (1997).
  3. M. Schütz, S. Brdarski, P.-O. Widmark, R. Lindh, G. Karlström
    The water dimer interaction energy: Convergence to the basis set limit at the correlated level
    J. Chem. Phys., 107, 4597 (1997).
  4. O. Engkvist, N. Forsberg, M. Schütz, G. Karlström
    A comparison between the NEMO intermolecular water potential and ab initio quantum chemical calculations for the water trimer and tetramer
    Mol. Phys., 90, 277 (1997).

1996
  1. M. Schütz, R. Lindh
    An integral direct, distributed-data parallel MP2 algorithm
    Conference Proceedings Sup'Eur, 96, 256 (1996).
  2. R. Lindh, M. Schütz
    The Singlet Benzyne Thermochemistry: a CASPT2 Study of the Enthalpies of Formation
    Chem. Phys. Letters, 258, 409 (1996).

1995
  1. W. Klopper, M. Schütz
    Ab initio calculations of the binding energies of small (H2O)n clusters (n=1...4)
    Ber. Bunsenges. Phys. Chem., 99, 469 (1995).
  2. E. Leontidis, U.W. Sutter, M. Schütz, H.P. Lüthi, A. Renn, U.P. Wild
    The Mechanism of Spectral Shift and Inhomogeneous Broadening of an Aromatic Chromophore in a Polymer Glass
    J. Am. Chem. Soc., 117, 7493 (1995).
  3. M. Schütz, J. Hutter, H.P. Lüthi
    The Molecular and Electronic Structure of s-tetrazine in the Ground and the First Excited State: A Theoretical Investigation
    J. Chem. Phys., 103, 7048 (1995).
  4. T. Bürgi, M. Schütz, S. Leutwyler
    Intermolecular vibrations of phenol (H2O)3 and d1-phenol (D2O)3 in the S0 and S1 states
    J. Chem. Phys., 103, 6350 (1995).
  5. M. Schütz, W. Klopper, H.P. Lüthi, S. Leutwyler
    Low-lying stationary points and torsional interconversions of cyclic (H2O)4: an ab initio study
    J. Chem. Phys., 103, 6114 (1995).
  6. W. Klopper, M. Schütz, H.P. Lüthi, S. Leutwyler
    An ab initio derived torsional potential energy surface for (H2O)3
    J. Chem. Phys., 103, 1085 (1995).
  7. W. Klopper, M. Schütz
    Two-dimensional model treatment of torsional motions in the water trimer
    Chem. Phys. Letters, 237, 536 (1995).

1994
  1. S. Leutwyler, T. Bürgi, M. Schütz, A. Taylor
    Structures, Dynamics and Vibrations of Cyclic (h2O)3 and its Phenyl and Naphthyl Derivates
    Faraday Discuss. Chem. Soc., 97, 285 (1994).

1993
  1. M. Schütz, T. Bürgi, S. Leutwyler, H.B. Bürgi
    Fluxionality and low-lying transitionstructures of the water trimer
    J. Chem. Phys., 99, 5228 (1993).
  2. M. Schütz, T. Bürgi, S. Leutwyler, T. Fischer
    Intermolecular Bonding and vibrations of 2-naphthol H2O(D2O)

    J. Chem. Phys., 99, 1469 (1993).
  3. M. Schütz, T. Bürgi, S. Leutwyler, T. Fischer
    Intermolecular Bonding and vibrations of phenol H2O(D2O)
    J. Chem. Phys., 98, 3763 (1993).

1992
  1. M. Schütz, T. Bürgi, S. Leutwyler
    Structures and Vibrations of Phenol-H2O and d-Phenol-D2O based ab initio calculations
    Theochem, 276, 117 (1992).

1991
  1. M. Schütz, S. Wülfert, S. Leutwyler
    Microscopic Solvation: Spectroscopic results vs. Monte Carlo Simulations
    Z. Phys. D, 20, 247 (1991).
  2. S. Leutwyler, A. Furlan, R. Knochenmuss, M. Schütz, T. Troxler, S. Wülfert
    Isomer- and "phase"-selective Spectroscopy of van der Waals solvent clusters
    Z. Phys. D, 20, 209 (1991).

1990
  1. M. Schütz, S. Wülfert, S. Leutwyler
    Monte Carlo Simulations of Molecular Clusters: From Scalar to Parallel
    Int. J. Highspeed Comp., 2, 289 (1990).

1989
  1. M. Schütz, S. Wülfert, S. Leutwyler
    Monte Carlo Simulations of Molecular Clusters: From Scalar to Parallel
    Speedup, 3, 27 (1989).