Publications

Theoretical Chemistry | Publications

Publications

2017

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).
M. Schütz, L. Maschio, A.J. Karttunen, D. Usvyat
Dispersion interactions in silicon allotropese
Phys. Chem. Chem. Phys., 19, 7699-7707 (2017).
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

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).
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).
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

D. Usvyat
High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane
J. Chem. Phys., 143, 104704 (2015).
M. Schwilk, D. Usvyat, H.-J. Werner
Communication: Improved pair approximation in local coupled-cluster methods
J. Chem. Phys., 142, 121102 (2015).
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).
M. Schütz
Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)
J. Chem. Phys., 142, 214103 (2015).
D. Usvyat, L. Maschio, M. Schütz
Periodic local MP2 method employing orbital specific virtuals
J. Phys. Chem., 143, 102805 (2015).

2014

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).
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).
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).
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).
D. Usvyat
Local post-Hartree-Fock methods for periodic systems
University of Regensburg, Habilitationsschrift (2014).
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).
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

D. Usvyat
Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method
J. Chem. Phys., 139, 194101 (2013).
C. Müller, D. Usvyat
Incrementally-corrected periodic local-MP2 calculations: I. The cohesive energy of molecular crystals
J. Chem. Theory Comput., 9, 5590 (2013).
O. Masur, D. Usvyat, M. Schütz
Efficient and accurate treatment of weak pairs in local CCSD(T) calculations
J. Chem. Phys., 139, 164116 (2013).
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).
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).
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).
T. Merz, M. Schütz
Description of excited states in photocatalysis with theoretical methods
in: Chemical Photocatalysis (Ed.: B. König), Chapter 14, 263 (2013).
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).

2008

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).
L. Maschio, D. Usvyat
Fitting of local densities in periodic systems
Phys. Rev. B, 78, 073102 (2008).
D. Schemmel, M. Schütz
The 2-naphthol-water₂ cluster: Two competing types of hydrogen-bonding arrangements
J. Chem. Phys., 129, 034301 (2008).
D. Kats, D. Usvyat, M. Schütz
On the use of the Laplace transform in local correlation methods
Phys. Chem. Chem. Phys., 10, 3430 (2008).
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).
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).
R.A. Mata, H.-J. Werner, M. Schütz
Correlation regions within a localized molecular orbital approach
J. Chem. Phys. , 128, 144106 (2008).
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).
J. Svoboda, B. König, K. Sadeghian, M. Schütz
2'-Oxoethyl Flavin Revisited
Z. Naturforsch. B., 63, 47 (2008).

2007

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).
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).
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).
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).
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).
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

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).
D. Kats, T. Korona, M. Schütz
Local CC2 electronic excitation energies for large molecules with density fitting
J. Che, Phys., 125, 104106 (2006).
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).
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

D. Usvyat, M. Schütz
Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids
Theor. Chem. Acc., 114, 276 (2013).
R. A. Evarestov, V.P. Smirnov, D. E. Usvyat
Wannier-type atomic orbitals for periodic systems
Theor. Chem. Acc., 114, 19 (2005).
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).
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).
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).
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).
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

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).
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).
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).
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).
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

M. Schütz
Trendberichte Theoretische Chemie 2002: Lokale Korrelationsmethoden
Nachrichten aus der Chemie, 51, 328 (2003).
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).
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).
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).
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).
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).
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).
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).
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

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).
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).
M. Schütz
A new, fast, semi-direct implementation of Linear Scaling Local Coupled Cluster Theory
Phys. Chem. Chem. Phys., 4, 3941 (2002).
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).
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).
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).
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).
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

M. Schütz
Electron Correlation in Large Molecular Systems: From Integral-Direct to Linear Scaling Local Correlation Methods
University of Stuttgart, Habilitationsschrift (2001).
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).
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

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).
M. Schütz
Low-order scaling local electron correlation methods. III: Linear scaling local perturbative triples correction (T)
J. Chem. Phys., 113, 9986 (2000).
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).
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).
M. Schütz, H.-J. Werner
Local perturbative correction (T) with linear cost scaling
Chem. Phys. Letters, 318, 370 (2000).

1999

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).
R. Lindh, A. Bernhardsson, M. Schütz
Benzyne Thermochemistry: A Benchmark ab Initio Study
J. Phys. Chem. A, 103, 9913 (1999).
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).
R. Lindh, A. Bernhardsson, M. Schütz
Force-Constant Weighted Redundant Coordinates in Molecular Geometry Optimizations
Chem. Phys. Letters, 303, 567 (1999).
N. Runeberg, M. Schütz, H.-J. Werner
The aurophilic attraction as interpreted by local correlation methods
J. Chem. Phys., 110, 7210 (1999).
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).
M. Schütz, R. Lindh, H.-J. Werner
Integral-direct Electron Correlation Methods
Mol. Phys., 96, 719 (1999).

1998

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).
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

M. Schütz, R. Lindh
An integral direct, distributed-data parallel MP2 algorithm
Theor. Chim. Acta, 95, 13 (1997).
R. Lindh, U. Ryde, M. Schütz
On the significance of the trigger reaction in the activation of the calicheamicin gamma^I₁ anti-cancer drug
Theor. Chem. Acc, 97, 203 (1997).
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).
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

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

1995

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).
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).
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).
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).
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).
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).
W. Klopper, M. Schütz
Two-dimensional model treatment of torsional motions in the water trimer
Chem. Phys. Letters, 237, 536 (1995).

1994

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

M. Schütz, T. Bürgi, S. Leutwyler, H.B. Bürgi
Fluxionality and low-lying transitionstructures of the water trimer
J. Chem. Phys., 99, 5228 (1993).
M. Schütz, T. Bürgi, S. Leutwyler, T. Fischer
Intermolecular Bonding and vibrations of 2-naphthol H₂O(D₂O)
J. Chem. Phys., 99, 1469 (1993).
M. Schütz, T. Bürgi, S. Leutwyler, T. Fischer
Intermolecular Bonding and vibrations of phenol H₂O(D₂O)
J. Chem. Phys., 98, 3763 (1993).

1992

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

M. Schütz, S. Wülfert, S. Leutwyler
Microscopic Solvation: Spectroscopic results vs. Monte Carlo Simulations
Z. Phys. D, 20, 247 (1991).
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

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

1989

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

Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Theoretical Chemistry

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