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Publications of G. Rauhut

 

2018

[107]

Refined analysis of the X̃2A2← X̃1A1 photoelectron spectrum of furan
T. Petrenko and G. Rauhut: J. Chem. Phys. 2018, 148, 054306.

[106]

Exchange Coupling and Single Molecule Magnetism in Redox-active Tetraoxolene-bridged Dilanthanide Complexes
P. Zhang, M. Perfetti, M. Kern, P.P. Hallmen, L. Ungur, S. Lenz, M.R. Ringenberg, W. Frey, H. Stoll, G. Rauhut and J. van Slageren, Chem. Sci., 2018, 9, 1221.

2017
[105]

Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes
P.P. Hallmen, C. Koppl, G. Rauhut, H. Stoll and J. van Slageren: J. Chem. Phys., 2017, 147, 164101.

[104]
[103]
T. Petrenko and G. Rauhut: J. Chem. Phys. 2017, 146, 124101.

2016

[102] Photolysis of carbonyl diisocyanate: generation of isocyanatocarbonyl nitrene and diazomethanone
Q. Liu, H. Li, Z. Wu, D. Li, H. Beckers, G. Rauhut, X. Zeng: Chem. Asian J. 2016, 11, 2953.
[101]
T. Gündemir-Durmaz, F. Schmid, Y. El Baz, A. Häusser, C. Schneider, U. Bilitewski, G. Rauhut, D. Garnier, A. Baro and S. Laschat: Org. Biomol. Chem., 2016, 14, 8261.
 
[100]
L. Ostrowski, B. Ziegler and G. Rauhut: J. Chem. Phys. 2016, 145, 104103.
[99]

Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions
B. Ziegler and G. Rauhut: J. Chem. Phys. 2016, 144, 114114


2015

[98] Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches
P. Meier, D. Oschetzki, F. Pfeiffer and G. Rauhut: J. Chem. Phys. 2015, 143, 244111

[97] Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation
T. Petrenko and G. Rauhut: J. Chem. Phys., 2015, 143, 234106

[96] Comparison of methods for calculating Franck–Condon factors beyond the harmonic approximation: how important are Duschinsky rotations?
P. Meier and G. Rauhut: Mol. Phys., 2015, 113, 23, 3859–3873

[95] Anharmonic Franck–Condon Factors for the X̃2B1 ← X̃1A1 Photoionization of Ketene
G. Rauhut: J. Phys. Chem. A 2015, 119, 10264-10271.

 [94]

 

2014  

 [93]
Vibrational Spectrum and Gas-Phase Structure of Disulfur Dinitride (S2N2)
A. Perrin, A.F. Antognini, XQ Zeng, H. Beckers, H. Willner and G. Rauhut: Chem. Eur. J. 2014, 20, 10323-10331

  [92]
  [91]  
 
Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations
P. Meier, D. Oschetzki, R. Berger and G. Rauhut: J. Chem. Phys. 2014, 140, 184111
 
  [90]  
 
Multi-reference vibration correlation methods
F. Pfeiffer, and G. Rauhut: J. Chem. Phys. 2014, 140, 064110
  [89]  
 
Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates
M. Neff, and G. Rauhut: Spect. Chim. Acta A 2014, 119, 100
 


  2013  

  [88]  
 
Efficient calculation of multi-dimensional potential energy surfaces of molecules and molecular clusters
M. Neff, D. Oschetzki, Y. Yudin, Y. Dorozhko, N. Currle-Linde, M. Resch and G. Rauhut: Springer, High Performance Comp. in Science and Engineering 2013, 219-230
 
  [87]  
 
Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris-Foulkes method
P. Meier, G. Bellchambers, J. Klepp, F.R. Manby and G. Rauhut: Phys. Chem. Chem. Phys. 2013, 15, 10233
 
  [86]  
 
Azidoacetylene - interpretation of gas phase infrared spectra based on high-level vibrational configuration interaction calculations
D. Oschetzki, X.Q. Zeng, H. Beckers, K. Banert and G. Rauhut: Phys. Chem. Chem. Phys. 2013 15, 6719
 
  [85]  
 
Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes
L. Dienberg, J. Haug, G. Rauhut and E. Roduner: Phys. Chem. Chem. Phys. 2013, 15, 5836
 
  [84]  
 
Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?
F. Pfeiffer, G. Rauhut, D. Feller and K. A. Peterson: J. Chem. Phys. 2013, 138, 044311
 


2012  

  [83]  
 
Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation
D. Oschetzki, M. Neff, P. Meier, F. Pfeiffer and G. Rauhut: Croat. Chem. Acta 2012, 85, 379
 
  [82]  
 
Cooperative Al(Salen)-Pyridinium Catalysts for the Asymmetric Synthesis of trans-Configured beta-Lactones by [2+2]-Cyclocondensation of Acylbromides and Aldehydes: Investigation of Pyridinium Substituent Effects
P. Meier, F. Broghammer, K. Latendorf, G. Rauhut and R. Peters: Molecules 2012, 17, 7121.
 
  [81]  
 
Experimental and Theoretical Studies on the Synthesis, Spectroscopic Data, and Reactions of Formyl Azide
K. Banert, C. Berndt, M. Hagedorn, H. Liu, T. Anacker, J. Friedrich and G. Rauhut: Angew. Chem. Int. Ed. 2012, 51, 4718.
 


  2011  

  [80]  
 
Anharmonic Frequencies of CX2Y2 (X,Y=O,N,F,H,D) Isomers and Related Systems obtained from Vibrational Multiconfiguration Self-Consistent Field Theory
F. Pfeiffer and G. Rauhut: J. Phys. Chem. A 2011, 115, 11050.
 
  [79]  
 
Anharmonic frequencies of [F,C,N,X] isomers (X = O,S) obtained from explicitly correlated coupled-cluster calculations
V.-M. Rodriguez-Betancourtt, V.-M. Quezada-Navarro, M. Neff and G. Rauhut: Chem. Phys. 2011, 387,1.
 
  [78]  
 
Chemoenzymatic Synthesis of the C3-C11-Fragment of Borrelidin
M. Theurer, Y.El Baz, K. Koschorreck, V.B. Urlacher, G. Rauhut, A. Baro and S. Laschat: Eur. J. Org. Chem. 2011, 22, 4241.
 
  [77]  
 
Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds
S. Heislbetz, F. Pfeiffer and G. Rauhut J. Chem. Phys. 2011, 134, 204108.
 
  [76]  
 
Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species
P. Botschwina, R. Oswald and G. Rauhut: Phys. Chem. Chem. Phys. 2011, 13, 7921.
 
  [75]  
 
Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications
J. Sielk, H.F. von Horsten, B. Hartke and G. Rauhut: Chem. Phys. 2011, 380, 1.
 
  [74]  
 
Convergence of vibrational angular momentum terms within the Watson Hamiltonian
M. Neff, T. Hrenar, D. Oschetzki, G. Rauhut: J. Chem. Phys. 2011, 134, 064105.
 
  [73]  
 
Accurate Vibrational Frequencies of Borane and Its Isotopologues
P. Meier, M. Neff, G. Rauhut: J. Chem. Theory Comput. 2011, 7, 148.
 


2010  

  [72]  
 
Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol
S. Santra, H. Stoll, G. Rauhut: Phys. Chem. Chem. Phys. 2010, 12, 6345.
 
  [71]  
 
Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations
S. Heislbetz, G. Rauhut: J. Chem. Phys. 2010, 132, 124102.
 
  [70]  
 
Franck-Condon profiles in photodetachment-photoelectron spectra of HS2- and DS2- based on vibrational configuration interaction wavefunctions
J. Huh, M. Neff, G. Rauhut, R. Berger: Mol. Phys. 2010, 108, 409.
 
  [69]  
 
A Special Issue in Honour of Professor Hans-Joachim Werner
P. Knowles, G. Rauhut, H. Stoll: Mol. Phys. 2010, 108, 221.
 
  [68]  
 
Relativistic coupled-cluster study of the parity-violation energy shift of CHFClBr
C. Thierfelder, G. Rauhut, P. Schwerdtfeger: Phys. Rev. A 2010, 81, 032513.
 
  [67]  
 
Vibrational dynamics of a trinuclear oxo-bridged iron complex as studied by nuclear inelastic scattering, Mossbauer spectroscopy and DFT calculations
S. Rajagopalan, T. Asthalter, V. Rabe, S. Laschat, G. Rauhut, E. Roduner: J. Phys.: Conf.Ser. 2010, 217, 012030.
 


  2009  

  [66]  
 
Toward large scale vibrational configuration interaction calculations
M. Neff, G. Rauhut: J. Chem. Phys. 2009, 131, 124129.
 
  [65]  
 
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory
G. Rauhut, G.Knizia, H.J. Werner: J. Chem. Phys. 2009, 130, 054105.
 
  [64]  
 
Adsorption of Benzene to Copper in CuHY Zeolite
T. Archipov, S. Santra, A.B. Ene, H. Stoll, G. Rauhut, E. Roduner: J. Chem. Phys. 2009, 113, 4107.
 
  [63]  
 
Adsorption of Dioxygen to Copper in CuHY Zeolite
S. Santra, T. Archipov, A.B. Ene, H. Komnik, H. Stoll, E. Roduner, G. Rauhut: Phys. Chem. Chem. Phys. 2009, 11, 8855.
 
  [62]  
 
Theoretical investigation of the water/corundum (0001) interface
R. Polly, B. Schimmelpfennig, M. Floersheimer, K. Kruse, A. AbdElMonem, R. Klenze, G. Rauhut, T. Fanghaenel: J. Chem. Phys. 2009, 130, 064702.
 
  [61]  
 
Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra
G. Rauhut, B. Hartke: J. Chem. Phys. 2009, 131, 014108.
 


2008  

  [60]  
 
A combined variational and perturbational study on the vibrational spectrum of P2F4
G. Rauhut, T.Hrenar: Chem. Phys. 2008, 346, 012029.
 


  2007  

  [59]  
 
Configuration Selection As a Route Towards Efficient Vibrational Configuration Interaction Calculations
G. Rauhut: J. Chem. Phys. 2007, 127, 184109.
 
  [58]  
 
Vibrational Spectra Obtained from High Quality Potential Energy Surfaces Spanned by Low Level Normal Coordinates: Application to CHFClI and CDFClI
S. Heislbetz, P. Schwerdtfeger, G. Rauhut: Mol. Phys. 2007, 105, 1385.
 
  [57]  
 
Accurate Calculation of Anharmonic Vibrational Frequencies of Medium Sized Molecules Using Local Coupled Cluster Methods
T. Hrenar, H.-J. Werner, G. Rauhut: J. Chem. Phys. 2007, 126, 134108.
 


  2006  

  [56]  
 
Fingerprints of Delocalized Transition States in Quantum Dynamics
H.F. v.Horsten, G. Rauhut, B. Hartke: J. Phys. Chem. A 2006, 110, 13014.
 
  [55]  
 
Vibrational Analyses of CHFClBr and CDFClBr Based on High Level Ab Initio Calculations
G. Rauhut, V. Barone, P. Schwerdtfeger: J. Chem. Phys. 2006, 125, 054308.
 
  [54]  
 
Double-Proton Transfer Reaction with Plateau-Like Transition State Regions: Pyrazole - Trifluoroacetic Acid Clusters
S. Schweiger, G. Rauhut: J. Phys. Chem. A 2006, 110, 2816.
 
  [53]  
 
Impact of Local and Density Fitting Approximations on Harmonic Vibrational Frequencies
T. Hrenar, G. Rauhut, H.-J. Werner; J. Phys. Chem. A 2006, 110, 2060.
 


  2005  

  [52]  
 
Multi-Level Vibrational SCF Calculations and FTIR Measurements on Furazan
K. Pflüger, M. Paulus, S. Jagiella, T. Burkert, G. Rauhut; Theor. Chem. Acc. 2005, 114, 327.
 
  [51]  
 
Towards Accurate Ab Initio Calculations on the Vibrational Modes of the Alkaline Earth Metal Hydrides
T. Hrenar, H.-J. Werner, G. Rauhut; Phys. Chem. Chem. Phys. 2005, 7, 3123.
 
  [50]  
 
Double Proton Transfer Reactions at the Transition from a Concerted to a Stepwise Mechanism - a Comparative Ab Initio Study
S. Schweiger, B. Hartke, G. Rauhut; Phys. Chem. Chem. Phys. 2005, 7, 493.
 
  [49]  
 
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data
D. Figgen, G. Rauhut, M. Dolg, H. Stoll; Chem. Phys. 2005, 311, 227.
 
  [48]  
 
Potential Energy Surfaces of Unusual Double Proton Transfer Reactions
G. Rauhut, S. Schweiger; in High Performance Computing in Science and Engineering '04, E. Krause, W. Jäger, M. Resch (Eds.), Springer, Heidelberg, 2005, p. 323.
 


  2004  

  [47]  
 
Efficient calculation of potential energy surfaces for the generation of vibrational wave functions
G. Rauhut; J. Chem. Phys. 2004, 121, 9313.
 
  [46]  
 
Analysis and dynamics of unusual double proton transfer reactions based on the reaction path hamiltonian  
S. Schweiger, B. Hartke, G. Rauhut; Phys. Chem. Chem. Phys. 2004, 6, 3341.
 
  [45]  
 
Trendbericht Theoretische Chemie 2003: Theoretische Organische Chemie
G. Rauhut; Nachrichten aus der Chemie 2004, 52, 315.
 


  2003  

  [44]  
 
Plateau-reactions: double proton transfer processes with structureless transition states
S. Schweiger, G. Rauhut; J. Phys. Chem. A 2003, 107, 9668.
 
  [43]  
 
Ethyne adsorbed on CuNaY zeolite: FTIR spectra and quantum chemical calculations
G. Hübner, G. Rauhut, H. Stoll, E. Roduner; J. Phys. Chem. B 2003, 107, 8568.
 
  [42]  
 
First identification of an aliphatic cis-α,β-dinitroso compound: a combined experimental and quantum chemical study
H.J. Himmel, S. Konrad, W. Friedrichsen, G. Rauhut; J. Phys. Chem. A 2003, 107, 6731.
 
  [41]  
 
Chemical reactivity controlled by negative hyperconjugation: a theoretical study
S.O. Nilsson-Lill, G. Rauhut, E. Anders; Chem. Eur. J. 2003, 9, 3143.
 
  [40]  
 
The vibrational spectra of furoxan and dichlorofuroxan: a comparative theoretical study using density functional theory and local electron correlation methods
G. Rauhut, H.-J. Werner; Phys. Chem. Chem. Phys. 2003, 5, 2001.
 
  [39]  
 
Modulation of reaction barriers by generating reactive intermediates: double proton transfer reactions
G. Rauhut; Phys. Chem. Chem. Phys. 2003, 5, 791.
 


  2002  

  [38]  
 
Vibronic spin-orbit coupling in 1,3,6,8-tetrachlorodibenzo-p-dioxin
E.A. Gastilovich, S.A. Serov, N.V. Korol'kova, V.G. Klimenko, G. Rauhut; Optics and Spectroscopy 2002, 92, 524.
 
  [37]  
 
Your Web browser as a computational chemistry frontend
G. Rauhut; Angew. Chem., Int. Ed. 2002, 41, 2205.
 
  [36]  
 
FTIR measurements and quantum chemical calculations of ethylene adsorbed on CuNaY
G. Hübner, G. Rauhut, H. Stoll, E. Roduner; Phys. Chem. Chem. Phys. 2002, 4, 3112.
 
  [35]  
 
Transferable scaling factors for vibrational force fields of halogenated molecules based on energy-consistent pseudopotentials
D. Figgen, B. Metz, H. Stoll, G. Rauhut; J. Phys. Chem. A 2002, 106, 6810.
 
  [34]  
 
A comparison of metallophilic attraction in (X-M-PH3)2 (M=Cu, Ag, Au; X=H, Cl)
L. Magnko, M. Schweizer, G. Rauhut, M. Schütz, H. Stoll, H.-J. Werner; Phys. Chem. Chem. Phys. 2002, 4, 1006.
 
  [33]  
 
Computational Studies on 3-Aza-Cope Rearrangements: Protonation-Induced Switch of Mechanism in the Reaction of Vinylpropargylamine
R.F. Winter, G. Rauhut; Chem. Eur. J. 2002, 8, 641.
 


  2001  

  [32]  
 
Recent Advances in Computing Heteroatom-Rich Five- and Six-Membered Ringsystems
G. Rauhut; Adv. Heterocycl. Chem. 2001, 81, 1.

 

  [31]  
 
Analytical Energy Gradients for Local Coupled-Cluster Methods
G. Rauhut, H.-J. Werner; Phys. Chem. Chem. Phys. 2001, 3, 4853.
 
  [30]  
 
Theoretical Prediction of a Base-Catalyzed Bicyclic Boulton-Katritzky Rearrangement
G. Rauhut; J. Org. Chem. 2001, 66, 5444.
 
  [29]  
 
Toward an Understanding of the Furoxan - Dinitrosoethylene Equilibrium
J. Stevens, M. Schweizer, G. Rauhut; J. Am. Chem. Soc. 2001, 123, 7326.
 
  [28]  
 
Excited Electronic States and Effect of Vibronic-Spin-Orbit Coupling on the Radiative Deactivation of the Lowest Triplet States of Dioxins
E.A. Gastilovich, V.G. Klimenko, N.V. Korolkova, G. Rauhut; Chem. Phys. 2001, 270, 41.
 


  2000  

  [27]  
 
Quantenchemische Berechnungen molekularer Schwingungsspektren: Methoden und Anwendungen
G. Rauhut; Habilitationsschrift Universitätsbibliothek Stuttgart, Stuttgart, 2000.
 
  [26]  
 
Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants
G. Rauhut, F. Eckert; in High Performance Computing in Science and Engineering '99, E. Krause, W. Jäger (Eds.), Springer, Heidelberg, 2000, p. 183.
 


  1999  

  [25]  
 
A Computational Study on the Mechanism and Kinetics of the Pyrolysis of 2-Nitrophenyl Azide.
G. Rauhut, F. Eckert; J. Phys. Chem. A 1999, 103, 9086.
 
  [24]  
 
Quantum Chemical Studies on the Reactivity of Electron-Rich Heterocycles: Benzofuroxans
G. Rauhut, F. Eckert; Science Progress 1999, 82, 209.
 
  [23]  
 
A Theoretical and Experimental Study of the Molecular Rearrangement of 5-Methyl-4-nitrobenzofuroxan.
F. Eckert, G. Rauhut, A.R. Katritzky, P.J. Steel; J. Am. Chem. Soc. 1999, 121, 6700.
 
  [22]  
 
Impact of Local Approximations on MP2 Vibrational Frequencies.
G. Rauhut, A. El Azhary, F. Eckert, U. Schumann, H.-J. Werner; Spectrochimica Acta A 1999, 55, 647.
 


  1998  

  [21]  
 
A Computational Study on the Reaction Mechanism of the Boulton-Katritzky Rearrangement.
F. Eckert, G. Rauhut; J. Am. Chem. Soc. 1998, 120, 13478.
 
  [20]  
 
Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n,n=2-4.
M. Schütz, G. Rauhut, H.-J. Werner; J. Phys. Chem. A 1998, 102, 5997.
 
  [19]  
 
Analytical Energy Gradients for Local Second-Order Moller-Plesset Perturbation Theory.
A. El Azhary, G. Rauhut, P. Pulay, H.-J. Werner; J. Chem. Phys 1998, 108, 5185.
 
  [18]  
 
Integral Transformation with Low-Order Scaling for Large Local Second-Order Moller-Plesset Calculations.
G. Rauhut, P. Pulay, H.-J. Werner; J. Comput. Chem. 1998, 19, 1241.
 


  1997  

  [17]  
 
A Density Functional Based Vibrational Study of Conformational Isomers: The Molecular Rearrangement of Benzofuroxan.
G. Rauhut, A. Jarzecki, P. Pulay; J. Comput. Chem. 1997, 18, 489.
 


  1996  

  [16]  
 
A Combined Ab Initio and Density Functional Study of the Ring Chain Tautomerism in Benzofurazan-1-oxide
G. Rauhut; J. Comput. Chem. 1996, 17, 1848.
 
  [15]  
 
Comparison of NMR Chemical Shieldings Calculated from Hartree-Fock and Density Functional Wavefunctions Using Gauge-Including Atomic Orbitals
G. Rauhut, S. Puyear, K. Wolinski, P. Pulay; J. Phys. Chem. 1996, 100, 6310.
 
  [14]  
 
Considerations Regarding the Local Treatment of Laplace Transform MPPT
G. Rauhut, P. Pulay; Chem. Phys. Lett. 1996, 248, 223.
 


  1995  

  [9b]  
 
Erratum to: Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields
G. Rauhut, P. Pulay; J. Phys. Chem. 1995, 99, 14572.
 
  [13]  
 
Symmetry Breaking, Structure and Definite Vibrational Assignment for Azulene. Multiconfigurational and Density Functional Results.
P.M. Kozlowski, G. Rauhut, P. Pulay; J. Chem. Phys. 1995, 103, 5650.
 
  [12]  
 
Modeling Localized Electron Pair Correlation Energies
G. Rauhut, J.W. Boughton, P. Pulay; J. Chem. Phys. 1995, 103, 5662.
 
  [11]  
 
A Combined Semiempirical MO/Neural Net Technique for Estimating 13C Chemical Shifts
T. Clark, G. Rauhut, A. Breindl; J. Mol. Mod. 1995, 1, 22.
 
  [10]  
 
Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins
G. Rauhut, P. Pulay; J. Am. Chem. Soc. 1995, 117, 4167.
 
  [9]
 
Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields
G. Rauhut, P. Pulay; J. Phys. Chem. 1995, 99, 3093.
 
  [8]  
 
Experimental and Theoretical Estimations of the Solvent Independence of the Electronic Coupling Matrix Element for an Organic Homogeneous Electron Self-Exchange Reaction
G. Grampp, G. Rauhut; J. Phys. Chem. 1995, 99, 1815.
 


  1994  

  [7]  
 
The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials
B. Beck, G. Rauhut, T. Clark; J. Comput. Chem. 1994, 15, 1064.
 
  [6]  
 
Molecular Orbital Studies of Electron-Transfer Reactions
G. Rauhut, T. Clark; J. Chem. Soc. Faraday Trans. 1994, 90, 1783.
 

 


  1993  

  [5]  
 
High-Quality Molecular Electrostatic Potentials from AM1 Calculations
G. Rauhut, T. Clark; J. Mol. Graphics 1993, 11, 64.
 
  [4]  
 
Umgebungssimulationen in quantenchemischen Rechenverfahren und deren Anwendungen in der organischen Chemie. G. Rauhut; Dissertation, Universität Erlangen-Nürnberg, 1993.
 
  [3]  
 
A Numerical Self-Consistent Reaction Field (SCRF) Model for Ground and Excited States in NDDO-Based Methods
G. Rauhut, T. Clark, T. Steinke; J. Am. Chem. Soc. 1993, 115, 9174.
 
  [2]  
 
Electron-Transfer Reactions: AM1 and ab initio Studies on Self-Exchange in p-Diaminobenzene Systems
G. Rauhut, T. Clark; J. Am. Chem. Soc. 1993, 115, 9127.
 
  [1]  
A Multicenter Point Charge Model for High-Quality Molecular Electrostatic Potentials from AM1 Calculations
G. Rauhut, T. Clark; J. Comput. Chem. 1993, 14, 503.