Equipment

Books

Bader, Richard F.W.: Atoms in molecules: a quantum theory. Clarendon Press, 1995. TC Mod. Bader 95
Gasteiger, Johann: Chemoinformatics: a textbook. Wiley-VCH, 2003 TC Mod. Chemoinf 03
Cramer, Christopher J.: Essentials of computational chemistry: theories and models. Wiley, 2002. TC Model: Cramer 00
Comba, P.; Hambley, T.W.: Molecular Modeling of Inorganic Compounds. 2. Aufl., Wiley-VCH, 2001. TC Model: Comba 01
Foresman, J.B.; Frisch A.: Exploring Chemistry with Electronic Structure Methods. 2nd Edtion. Gaussian, 1996. TC Lb: Fore 96
Goodman, Johnathan M.: Chemical Applications of Molecular Modeling. RS-C Cambridge, 1998. TC Model:
Jeffrey, George A.: An Introduction to Hydrogen Bonding. Oxford University Press, 1997. TC Lb: Jeff 97
Heilbronner, Edgar: Reflections on symmetry: in chemistry . and elsewhere. VCH, 1993. OC St: Heil 93
Hinchliffe, Alan: Modelling molecular structures. 2. edition. Wiley, 2000. TC Model: Hinch 00
Hinchliffe, Alan: Molecular modelling for beginners. Wiley, 2003. TC Model: Hinch 03
Hinchliffe; Alan: Chemical modelling from atoms to liquids. Wiley; 1999. TC Model: Hinch 99
Jensen, Frank: Interoduction to Computational Chemistry. Wiley; 2002. TC Model: Jensen 02
Koch, Wolfram; Holthausen, Max C.: A chemists guide to density functional theory. Wiley-VCH, 2000. TC Model: Koch 00
Runz, R.W.: Molecular Modelling für Anwender. Teubner, 1991. TC Model: Kunz 91
Kutzelnigg, Werner: Einführung in die Theoretische Chemie, Band 1: Quantenchemische Grundlagen. VCH, 1992. TC Lb: Kutz 92
Kutzelnigg, Werner: Einführung in die Theoretische Chemie, Band 2: Quantenchemische Grundlagen. VCH, 1994. TC Lb: Kutz 94
Kutzelnigg, Werner: Einführung in die Theoretische Chemie. VCH, 2002. TC Lb: Kutz 02
Leach, Andrew R.: Molecular Modelling. Lomgman, 1998. TC Model: Leach 98
Höltje, H.D.: Molecular modelling : basic principles and applications. 2. edition. Wiley-VCH, 2003 TC Model: Mole 03
Rappe, Anthony K., Casewit, Carla J.: Molecular mechanics across chemistry. University Science Books, 1997. TC Model: Rappe 97
Seminario, J.M.: Recent developments and applications to modern density functional theory. Elsevier, 1996. (Theoretical and computational chemistry; 4) TC Model: Recent 96
Reviews in computational chemistry / ed. by Kenny Lipkowitz, Donald Boyd. Wiley-VCH  
    Vol. 6.1995 TC Model: Reviews 95
    Vol. 7.1996 TC Model: Reviews 96
    Vol. 8.1996 TC Model: Reviews 96
Rogers, Donald W.: Computational chemistry using the PC. 3. edition. Wiley-Interscience, 2003. TC Model: Roge 03
Schleyer, Paul v. R.: Encyclopedia of computational chemistry. Wiley; 1998. TC Model: Encyclopedia '98
Springborg, Michael: Methods of electronic-structure calculations: from molecules to solids. Wiley; 2000. TC Lb: Spring 00
Szabo, Attila: Modern quantum chemistry: introduction to advanced electronic structure theory. Dover Publications, 1996. PC Quant: Szabo 96
Veszpremi, Tamas: Quantum chemistry: fundamentals to applications. Kluwer Academic, 1999. PC Quant: Vesz 99
Young, David C.: a practical guide for applying techniques to real-world problems. Wiley-Interscience, 2001. TC Model: Young 01.
Zupan, Jure; Gasteiger Johann: Neural networks in chemistry and drug design. 2. edition. Wiley-VCH, 1999. TC Model: Zupan 99

Hardware

25 Centrino and dual-core notebooks as personal workstations
2 servers for infrastucture (workshops, summer school)
HPC-Cluster: Quad-Xeon Server + 65 Dual and Quad-Core Opteron and Xeon Nodes

Software

ADF SCM
Gaussian03 Gaussian, Inc.
Gaussview 4.1 Gaussian, Inc.
Jaguar Schrödinger
Macromodel Schrödinger
Turbomole Cosmologic
Amber 9 University of California
Editor: Email
Change: 2011-02-03
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