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120 M. Balmer, F. Weigend, C. von Hänisch
Low-Valent Group 14 NHC-Stabilized Phosphinidenide ate Complexes and NHC-Stabilized K/P-Clusters.
CHEM. EUR. J. 25, 4914-4919 (2019).

119 T.P. Seifert, N.D. Knoefel T.J. Feuerstein, K. Reiter, S. Lebedkin, M.T. Gamer, A.C. Boukis, F. Weigend, M.M. Kappes, P.W. Roesky
Size Matters: From Two-Dimensional Au-I-Tl-I Metallopolymers to Molecular Complexes by Simple Variation of the Steric Demand
CHEM. EUR. J. 25, 3799-3808 (2019).

118 A.M. Pogar, A. Zhang, F. Mack, F. Weiend, S. Lebedkin, M. J. Stillman, J. F. Corrigan
Tuning the Metal/Chalcogen Composition in Copper(I)-Chalcogenide Clusters with Cyclic (Alkyl)(amino)carbene Ligands
INORG. CHEM. 58, 3338-3348 (2019).

117 E. Dornsiepen, F. Weigend. S. Dehnen
Transition-Metal-Induced Rearrangement of [(PhSn)4S6] Towards Ternary Cu-I/Sn/S or Cu-II/Sn/S Clusters
CHEM. EUR. J. 25, 2486-2490 (2019).

116 Y. Franzke, F. Weigend
NMR Shielding Tensors and Chemical Shifts in Scalar-Relativistic Local Exact Two-Component Theory
J. CHEM. THEORY COMPUT. 15, 1028-1043 (2019).

115 R. J. Wilson, F. Hastreiter, K. Reiter, P. Büschelberer, R. Wolf, R. M. Gschwind, F. Weigend, S. Dehnen
[Co@Sn6Sb6]3- : An Off-Center Endohedral 12-Vertex Cluster
ANGEW. CHEM. INT. ED. 57, 15359-15363 (2018).

114 N. Lichtenberger, Y. F. Franzke, W. Massa, F. Weigend, S, Dehnen
The Identity of "Ternary" A/Tl/Pb or K/Tl/Bi Solid Mixtures and Binary Zintl Anions Isolated From Their Solutions
CHEM. EUR. J. 24, 12022-12030 (2018).

113 C. Donsbach, K. Reiter, D. Sundholm, F. Weigend, S. Dehnen
[Hg4Te8(Te2)4]8-: A Heavy Metal Porphyrinoid Embedded in a Lamellar Structure
ANGEW. CHEM. INT. ED. 57, 8770-8774 (2018).

112 Y. F. Franzke, N. Middendorf, F. Weigend
Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory
J. CHEM. PHYS. 148, 104110 (2018).

111 S. Mitzinger, J. Bandemehr, K. Reiter, J. Scott McIndoe, X. Xie, F. Weigend, J. Corrigan, S. Dehnen
(Ge2P2)2-: a binary analogue of P4 as a precursor to the ternary cluster anion [Cd3(Ge3P)3]3.
CHEM. COMMUN. 54, 1421-1424 (2018).

110 K. Reiter, F. Mack, F. Weigend
Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency.
J. CHEM. THEORY COMPUT. 14, 191-197 (2018)

108 A. Polgar, F. Weigend, A. Zhang, M. Stillman, J. Corrigan
A N-Heterocyclic Carbene-Stabilized Coinage Metal-Chalcogenide Framework with Tunable Optical Properties
J. AM. CHEM. SOC. 139, 14045-14048 (2017).

107 A. Eichhöfer, M. Kühn, S. Lebedkin, M. Kehry, M. M. Kappes, F. Weigend
Synthesis and Optical Properties of [Cu6E6(SnPh)2(PPh2Et)6] (E = S, Se, Te) Cluster Molecules
INORG. CHEM. DOI:10.1021/acs.inorgchem.7b01495 (2017).

106 P. Pollak, F. Weigend
Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations
J. CHEM. THEORY COMPUT. DOI:10.1021/acs.jctc.7b00593 (2017).

105 O. Lemp, M. Balmer, K. Reiter, F. Weigend, C. v. Hänisch
An NHC-phosphinidenyl as a synthon for new group 13/15 compounds.
CHEM. COMM. DOI:10.1039/c7cc04422d (2017).

104 Y. Franzke D. Sundholm, F. Weigend
Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays
PHYS. CHEM. CHEM. PHYS. 19, 12794-12803 (2017).

103 S. Schäfer, M. Gamer, S. Lebedkin, F. Weigend, M.M. Kappes, P. Roesky    
Bis-(6-methylene-2,2‘-bipyridine)phenyl-phosphine–A Flexible Ligand For The Construction of Trinuclear Coinage Metal Complexes
CHEM. EUR. J. , DOI:10.1002/chem.201701091 (2017).

102 H. Schneider, D. Schmidt, A. Eichhöfer, M. Radius, F. Weigend, U. Radius
Synthesis And Reactivity of NHC stabilized Fe (II) Mesityl Complexes
EUR. J. INORG. CHEM. 19, 2600-2616 (2017).

101 I. Kuzu, A. Baldes, F. Weigend, F. Breher
A combined experimental and quantum chemical study on thallium(I) tris(pyrazolyl)methanide
POLYHEDRON 125, 74-29 (2017).

100 K. Reiter, M. Kühn, F. Weigend
Vibrational circular dichroism spectra for large molecules and molecules with heavy elements
J. CHEM. PHYS. 146, 054102 (2017).

99  C. Seifried, L. Longo, P. Pollak, F. Weigend
The chemical space of PbNnBin and (PbNnBin)+: A systematic study for N = 3–13
J. CHEM. PHYS. 146, 034304 (2017).

98  M. Kühn, S. Lebedkin, F. Weigend, A. Eichhöfer
Optical properties of trinuclear metal chalcogenolate complexes – room temperature NIR fluorescence in [Cu2Ti(SPh)6(PPh3)2]
DALTON TRANSACTIONS 46, 1502-1509 (2017).

97  P. Roesky, C. Kiefer, S. Bestgen, M. Gamer, M. Kühn, S. Lebedkin, F. Weigend, M.M. Kappes
Coinage Metal Complexes of Bis-Alkynyl-Functionalized N-Heterocyclic Carbenes: Reactivity, Photophysical Properties and Quantum Chemical Investigations
CHEM. EUR. J. 23, 1591-1603 (2017).

96  A. M. Polgar, C. B. Khadka, M. Azizpoor Fard, B. Nikkel, T. O’Donnell, T. Neumann, K. Lahring, K. Thompson, C. Cadogan, F. Weigend, J. F. Corrigan,
A Controlled Route to A Luminescent 3d10-5d10 Sulfido Cluster Containing Unique AuCu23-S) Motifs.
CHEM. EUR. J. 22, 18378–18382 (2016).

95  R. Wilson, L. Broeckaert, F. Spitzer, F. Weigend, S. Dehnen
{[CuSn₅Sb₃]²⁻}₂: A Dimer of Inhomogeneous Superatoms.
ANGEW. CHEM. INT. ED. 55, 11775-11780 (2016)

94  N. Lichtenberger, R. Wilson, A. Eulenstein, W. Massa, R. Clérac, F. Weigend, S. Dehnen
Main Group Metal-Actinide Magnetic Coupling and Structural Response Upon U4+ Inclusion into Bi, Tl/Bi, or Pb/Bi Cages
J. AM. CHEM. SOC. 138, 9033-9036 (2016).

93  F. Kaplan, M. Harding, C. Seiler, F. Evers, F. Weigend, M. v. Setten
Quasi-particle self-consistent GW for molecules
J. CHEM. THEORY COMPUT, 12, 2528-2541 (2016).

92  M. Hesari, J. Turnbull, C. Khadka, F. Weigend, J. Corrigan
Enhancing electrochemoluminescence of chalcogenide clusters by means of Mn replacement
ELECTROCHIM. ACTA 210, 79-86 (2016).

91  S. Mitzinger, L. Broeckaert, W. Massa, F. Weigend, S. Dehnen
Understanding multimetallic cluster growth

90  Michiel J. van Setten, Fabio Caruso, Sahar Sharifzadeh, Xinguo Ren, Matthias Scheffler, Fang Liu, Johannes Lischner, Lin Lin, Jack R. Deslippe, Steven G. Louie, Chao Yang, Florian Weigend, Jeffrey B. Neaton, Ferdinand Evers, Patrick Rinke
GW100: Benchmarking G0W0 for Molecular Systems
J. CHEM. THEORY COMPUT.  11, 5665–5687 (2015). 

89  F. Kaplan, F. Weigend, F. Evers, M. J. van Setten
Off-Diagonal Self-Energy Terms and Partially Self-Consistency in GW Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials
J. CHEM. THEORY COMPUT.  11, 5152–5160 (2015).

88  G. Thiele, Y. Franzke, F. Weigend, S. Dehnen
{μ-PbSe}: A heavy CO homologue as an unexpected ligand.
ANGEW. CHEM. INT. ED. 54, 11283-11288 (2015).

87  A. Eichhöfer, G. Buth, S. Lebedkin, M. Kühn, F. Weigend
Luminescence in phosphine-stabilized copper chalcogenide cluster molecules - A comparative study.
INORG. CHEM. 54, 9413-9422 (2015).

86  M. A. Fard, F. Weigend, J. F. Corrigan
Simple but effective: thermally stable Cu–ESiMe3 via NHC ligation
CHEM. COMM. 51, 8361-8364 (2015). 

85  S. Wolf, K. Reiter, F. Weigend, W. Klopper, C. Feldmann
[(Pb6I8){Mn(CO)5}6]2-: An Octahedral (M6X8)-like Cluster with Inverted Bonding
INORG. CHEM. 54, 3989-3994 (2015). 

84  M. Kühn, F. Weigend
One-Electron Energies from the Two-Component GW Method
J. CHEM. THEORY COMPUT.  DOI: 10.1021/ct501069b (2015). 

83  S. Mitzinger, L. Broeckaert, W. Massa, F. Weigend, S. Dehnen    
[V@Ge8As4]3- and [Nb@Ge8As6]3-: encapsulation of electron-poor transition metal atoms
CHEM. COMM. 51, 3866-3869 (2015). 

82  M. Kühn, F. Weigend    
Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation
J. CHEM. PHYS. 142, 034116 (2015).  

81  R. Ababei, W. Massa, B. Weinert, P. Pollak, X. Xie, R. Clérac , F. Weigend, S. Dehnen
Ionic-Radius-Driven Selection of the Main-Group-Metal Cage for Intermetalloid Clusters [Ln@PbxBi13−x]q− and [Ln@PbyBi13−y]q− (x/q=7/4, 6/3; y/q=4/4, 3/3)
CHEM. EUR. J. DOI: 10.1002/chem.201404904 (2014).

80  M. Kühn, F. Weigend
Phosphorescence lifetimes of organic light-emitting diodes from two-component timedependent density functional theory
J. CHEM. PHYS. 141, 224302 (2014).

79  F. Weigend
Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: A systematic and unbiased approach to structures of mixedmetallic clusters
J. CHEM. PHYS. 141, 134103 (2014). 

78  D. Jiang, M. Kühn, Q. Tang, F. Weigend
Superatomic Orbitals under Spin-Orbit Coupling
J. CHEM. PHYS. LETT. 5, 3286-3289 (2014).

77  X. Yang, I. Issac, S. Lebedkin, M. Kühn, F. Weigend, D. Fenske, O. Fuhr, A. Eichhöfer
Red-luminescent biphosphine stabilized 'Cu12S6' cluster molecules
CHEM. COMM. 50, 11043-11045 (2014).

76  F. Furche, R. Ahlrichs, C. Hättig, W. Klopper, M. Sierka, F.Weigend
WIREs COMPUT. MOL. SCI., 4, 91-100 (2014).

75  A. Eichhöfer, Y. H. Lan, V. Mereacre, T. Bodenstein, F. Weigend
Slow Magnetic Relaxation in Trigonal-Planar Mononuclear Fe(II) and Co(II) Bis(trimethylsilyl)amido Complexes‐A Comparative Study
INORG. CHEM. 53, 1962-1974 (2014).

74  M. Holynska, S. Dehnen, F. Weigend, T. Lis
Reduction of rhenates(VII) with hydrogen chloride in alcohols: The structural aspects of the trans-tetrachloridomethoxidooxidorhenate(VI) products
INORG. CHIM. ACTA. 411, 26-29 (2014).

73  M. Bürkle, J. K. Viljas, T. J. Hellmuth, E. Scheer, F. Weigend, G. Schön, F. Pauly
Influence of vibrations on electron transport through nanoscale contacts
PHYS. STATUS SOLIDI B 250, 2468-2480 (2013).

72  M. Kühn, F. Weigend
Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE
J. CHEM. THEORY COMPUT. 9, 5341-5348 (2013).

71  R. Ababei, W. Massa, K. Harms, X. Xie, F. Weigend, S. Dehnen
Unusual 14-Electron Fragments as Pseudo Lead Atoms in closo-[Pd@Pd2Pb10Bi6]4-
ANGEW. CHEM. INT. ED. 52, 13544-13548 (2013).

70  A. Baldes, F. Weigend
Efficient two-component self-consistent field procedures and gradients: implementation in TURBOMOLE and application to Au20-
MOL. PHYS. 111, 2617-2624 (2013)

69  D. Peng, N. Middendorf, F. Weigend, M. Reiher
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules
J. CHEM. PHYS.  138, 184105 (2013).

68  M. J. van Setten, F. Weigend, and F. Evers
The GW-Method for Quantum Chemistry Applications: Theory and Implementation
J. CHEM. THEORY COMPUT. 9, 232-246 (2013).

67  R. Ababei, J. Heine, M. Holynska, G. Thiele, B. Weinert, X. Xie, F. Weigend, S. Dehnen
Making practical use of the pseudo-element concept: an efficient way to ternary intermetalloid clusters by anisoelectronic Pb_–Bi combination
CHEM. COMM., 48, 11295-11297 (2012). 

66  R. Gulde, P. Pollak F. Weigend
Error-balanced segmented contracted basis sets of double zeta to quadruple zeta valence quality for the lanthanides
J. CHEM.. THEORY COMPUT, in press.

65  B. Weinert, F. Weigend, S. Dehnen
Indium Provokes Building Bridges: The Ternary Zintl Anion {[La@In2Bi11](µ-Bi)2[La@In2Bi11]}6-
CHEM. EUR.J., in press.

64  K. Matheis, A. Eichhöfer,F. Weigend, O. Hampe, M. M. Kappes
Probing the Influence of Size and Composition on the Photoelectron Spectra of Cadmium Chalcogenide ClusterDianions
J. PHYS. CHEM. C 116, 13800-13809 (2012).

63  R. Kelting, A. Baldes, U. Schwarz, T. Rapps, D. Schooss, P. Weis, C. Neiss, F. Weigend, M. M. Kappes
Structures of small bismuth cluster cations
J. CHEM. PHYS. 136, 154309 (2012).

62  P. Plessow, F. Weigend
Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals
J. COMPUT. CHEM. 33, 810-816 (2012).

61  B. Khadka Chhatra, A. Eichhofer, F. Weigend, J. Corrigan
Zinc Chalcogenolate Complexes as Precursors to ZnE and Mn/ZnE (E = S, Se) Clusters
INORG. CHEM. 51, 2747-56 (2012).

60  F. Lips, M. Holynska, R. Clerac, F. Weigend. S. Dehnen
Doped semimetal clusters: ternary, intermetalloid anions [Ln@Sn7Bi7]4- and [Ln@Sn4Bi9]4- (Ln = La, Ce) with adjustable magnetic properties
J. AM. CHEM. SOC. 134, 1181-91 (2012).

59  M. Kuehn, F. Weigend
Phosphorescence Energies of Organic Light-Emitting Diodes from Spin-Flip Tamm-Dancoff Approximation Time-Dependent Density Functional Theory
CHEMPHYSCHEM 12, 3331-3336 (2011).

58  A. Baldes, W. Klopper, J. Simunek, F. Noga, F. Weigend
Acceleration of Self-consistent-Field Convergence by Combining Conventional Diagonalization and a Diagonalization-Free Procedure
J. COMPUT. CHEM. 32, 3129-3134 (2011).

57  A. Baldes, R. Gulde, F. Weigend
Jahn-Teller Distortion Versus Spin-Orbit Splitting: Symmetry of Small Heavy-Metal Atom Clusters
J. CLUST. SCI. 22, 355-363 (2011).

56  N. Drebov, F. Weigend, R. Ahlrichs
Structures and properties of neutral gallium clusters: A theoretical investigation
J. CHEM. PHYS. 135 044314 (2011).

55  F. Weigend, A. Baldes
Segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials
J. CHEM. PHYS. 133, 174102 (2010).

54  J.A. Dimmer, M. Hornung, F. Weigend, L. Wesemann
Chalcogen chemistry of group(IV) closo-dodecaborates, synthesis, theory and coordination chemistry
DALTON TRANSACTIONS 39, 7504-7512 (2010).

53  A. Eichhöfer, O. Hampe, S. Lebedkin, F. Weigend
Bistrimethylsilylamide Transition-Metal Complexes as Starting Reagents in the Synthesis of Ternary Cd-Mn-Se Cluster Complexes
INORG. CHEM. 49, 7331-7339  (2010).

52  F. Weigend, R. Ahlrichs
Quantum chemical treatments of metal clusters
PHIL. TRANS. A 3681245-1263 (2010).

51  A. Eichhöfer, A, J.J. Jiang, H. Sommer, F. Weigend, O. Fuhr, D. Fenske, C. Y. Su, G. Buth
 1-D-Tin(II) Phenylchalcogenolato Complexes (1)(infinity)[Sn(EPh)(2)] (E = S, Se, Te) - Synthesis, Structures, Quantum Chemical Studies and Thermal Behaviour
EUR. J. INORG. CHEM 3, 410-418  (2010).

50  P. Kopecky, C. v. Hänisch, F. Weigend, A. Kracke
Observation and Interpretation of Structural Variety in Alkaline Earth Metal Derivatives of Diphosphanyldisiloxane
EUR. J. INORG. CHEM 2, 258-265 (2010).

49  S. Koenig, D. Fenske, F. Weigend
Synthesis, Crystal Structure and Bond Situation of [Co7Se7Cp3(CO)(4)] (Cp = Cyclopentadienyl)
ALLG. CHEM. 635, 2288-2293 (2009).

48  C. v. Hänisch, F. Weigend, O. Hampe, S. Stahl
Coordination and Oligomerisation of the Siloxanephosphane Cage Compound [P-2{(SiMe2)(2)O}(3)]
CHEM. EUR. J. 15, 9642-9646 (2009).

47  B. Bräuer, M. Grobosch, M. Knupfer, F. Weigend, Y. Vaynzof, A. Kahn, T. Rueffer, G. Salvan
How Photoelectron Spectroscopy and Quantum Chemical Studies Can Help Understanding the Magnetic Properties of Molecules: An Example from the Class of Cu(II)-Bis(oxamato) Complexes
CHEM. B 113, 10051-10054 (2009).

46  I. Krummenacher, I. Fernandez, H. Ruegger, F. Weigend, F. Breher
Neutral and cationic main group element cages of germanium(II) with pyrazolyl ligands: solid state structures, DFT calculations and advanced solution NMR investigations
DALTON TRANSACTIONS 27, 5335-5347 (2009).

45  F. Weigend, M. Kattannek, R. Ahlrichs
Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods
J. CHEM. PHYS. 130, 164106 (2009).

44  M. Kirchmann, T. Gadt, F. M. Schappacher, R. Poettgen, F. Weigend, L. Wesemann
Partial double bond character in chalcogen compounds of stanna-closo-dodecaborate

DALTON TRANSACTIONS 6, 1055-1062 (2009).

43  B. Bräuer, F. Weigend, M. Fittipaldi, D. Gatteschi, E.J. Rejerse, A. Guerri, S. Ciattini, G. Salvan, T. Rueffer
Electron paramagnetic resonance and density-functional theory studies of Cu(II)-bis(oxamato) complexes
INORG. CHEM. 47, 6633-6644 (2008).

42  B. Bräuer, F. Weigend, F. Totti, D.R. T. Zahn, T. Rueffer, G. Salvan
Magnetic and optical properties of Cu(II)-bis(oxamato) complexes: Combined quantum chemical density functional theory and vibrational spectroscopy studies
J. PHY. CHEM. B 112, 5585-5593 (2008).

41  M. K. Armbruster, F. Weigend, C. van Wuellen, W. Klopper
Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods
PHYS. CHEM. CHEM. PHYS. 10, 1748-1756 (2008).

40  M. Neumaier, F. Weigend, O. Hampe, M.M. Kappes
Binding energy and preferred adsorption sites of CO on gold and silver-gold cluster cations: Adsorption kinetics and quantum chemical calculations
FARADAY DISCUSSIONS 138, 393-406 (2008).

39  C. v. Hänisch, F. Weigend, R. Clerac
Unique manganese phosphorus complex with a Mn5P7 core: Synthesis, molecular structure, and magnetic properties
INORG. CHEM. 47, 1460-1464 (2008).

38  F. Weigend
Hartree-Fock exchange fitting basis sets for H to Rn
J. COMPUT. CHEM. 29, 167-175 (2008).

37  C. v. Hänisch, O. Hampe, F. Weigend, S. Stahl
Stepwise synthesis and coordination compound of an inorganic cryptand
ANGEW. CHEM. INT. ED. 46, 4775-4779 (2007).

36  S. Hagen, H. Schubert, C. Maichle-Mossmer, Pantenburg, F. Weigend, L. Wesemann
Silver aggregation caused by stanna-closo-dodecaborate coordination: Syntheses, solid-state structures and theoretical studies
INORG. CHEM. 46, 6775-6784 (2007).

35  B. Bräuer, T. Rüffer, R. Kirmse, J. Griebel, F. Weigend, S. Salvan
Spin density distribution in oxamato-type transition metal complexes
POLYHEDRON 26, 1773-1775 (2007).

34  Arnold, A, F. Weigend, F. Evers
Quantum chemistry calculations for molecules coupled to reservoirs: Formalism, implementation, and application to benzenedithiol
J. CHEM. PHYS. 126, 174101 (2007).

33  M. K. Armbruster, W. Klopper, F. Weigend
Basis-set extensions for two-component spin-orbit treatments of heavy elements
PHYS. CHEM. CHEM. PHYS. 8, 4862-4865 (2006).

32  F. Weigend
Accurate Coulomb-fitting basis sets for H to Rn
PHYS. CHEM. CHEM. PHYS. 8, 1057-1065 (2006).

31  F. Weigend, F. Evers, J. Weissmüller
Structural relaxation in charged metal surfaces and cluster ions
SMALL 2, 1497-1503 (2006).

30  M. Neumaier, F. Weigend, O. Hampe, M.M. Kappes
Reactions of mixed silver-gold cluster cations AgmAun+ (m+n=4,5,6) with CO: Radiative association kinetics and density functional theory computations
J. CHEM. PHYS. 125, 104308 (2006).

29  F. Weigend
Ab initio calculations of clusters
CFN Lectures on Functional Nanostructures 1, 205-219 (2005).

28  F. Weigend, R. Ahlrichs
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
CHEM. CHEM. PHYS. 7, 3297-3305 (2005).

27  C. Zimmermann, C. E. Anson, F. Weigend, R. Clerac, S. Dehnen
Unusual syntheses, structures, and electronic properties of compounds containing ternary, T3-type supertetrahedral M/Sn/S anions[M5Sn(mu(3)-S)(4)(SnS4)(4)](10-) (M= Zn, Co)
INORG. CHEM. 44, 5686-5695 (2005).

26  M. Neumaier, F. Weigend, O. Hampe, M.M. Kappes
Binding energies of CO on gold cluster cations Au-n(+) (n=1-65): A radiative association kinetics study

J. CHEM. PHYS.   123, 049901 (2005)

25  M. Elbing, R. Ochs, M. Köntopp, M. Fischer, C. v. Hänisch, F. Weigend, F.Evers, H. B. Weber, M. Mayor
A single-molecule diode
PROC. NAT. ACAD. SCI. USA   102, 8815-8820 (2005).

24  F. Weigend, C. Schrodt
Atom-type assignment in molecules and clusters by perturbation theory - A complement to X-ray structure analysis
CHEM. EUR. J. 11, 3559-3564 (2005).

23  M. Neumaier, F. Weigend, O. Hampe, M.M. Kappes
Binding energies of CO on gold cluster cations Au-n(+) (n=1-65): A radiative association kinetics study
J. CHEM. PHYS. 122, 104702 (2005).

22  F. Weigend, C. Schrodt, R. Ahlrichs
Atom distributions in binary atom clusters: A perturbational approach and its validation in a case study
J. CHEM. PHYS. 121, 10380-10384 (2004).

21  M. K. Brandmayer, R. Clerac, F. Weigend, S. Dehnen
Ortho-chalcogenostannates as ligands: Syntheses, crystal structures, electronic properties, and magnetism of novel compounds containing ternary anionic substructures [M-4(mu(4)-Se)(SnSe4)(4)](10-) (M = Mn, Zn, Cd, Hg), (3)(infinity)[Hg-4(mu Se-4)(SnSe4)(3)](6-)}, or (1)(infinity){[HgSnSe4](2-)}
CHEM. EUR. J. 10, 5147-5157 (2004).

20  C. Zimmermann, C. E. Anson, A. L. Eckermann, M. Wunder, G.Fischer, I. Keilhauer, E. Herrling, B. Pilawa, O. Hampe, F. Weigend , S. Dehnen
Syntheses of the 47 electron clusters [(Cp*Fe)(3)(mu(3)-X)(2)] (X = S, Se) and the first Fe/Sn/Se heterocubane cluster [(Cp*Fe)(3)(SnCl3)(mu(3)-Se)(4)]center dot DME by the use of chalcogenostannate salts
INORG. CHEM. 43, 4595-4603 (2004).

19  F. Evers, F. Weigend, M. Köntopp
Conductance of molecular wires and transport calculations based on density-functional theory
PHYS. REV. B   69, 235411 (2004).

18  S. Hagen, I. Pantenburg, F. Weigend, C. Wickleder, L. Wesemann.
Gold-gold interaction - Stannaborate [SnB11H11](2-) coordination chemistry
ANGEW. CHEM. INT. ED. 42, 1501-1505 (2003).

17  F. Weigend, F. Furche, R. Ahlrichs
Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr
J. CHEM. PHYS. 119, 12753-12762 (2003).

16  F. Evers, F. Weigend, M. Köntopp
Coherent transport through a molecular wire: DFT calculation
PHYSICA E  18,  255-257 (2003).

15  F. Weigend
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
PHYS. CHEM. CHEM. PHYS. 4, 4285-4291 (2002).

14  C. Schrodt, F. Weigend, R. Ahlrichs
Theoretical investigation of binary and ternary metal clusters derived from [Y10M](n-) zintl ions
ALLG. CHEM.  628, 2478-2482 (2002).

13  H. B. Weber, J. Reichert, F. Weigend, R. Ochs, D. Beckmann, M. Mayor, R. Ahlrichs, H. v. Löhneysen
Electronic transport through single conjugated molecules
CHEM. PHYS.  281, 113-125 (2002).

12  C. v. Hänisch, F. Weigend
Syntheses, crystal structures, and quantum chemical investigation of compounds with a ladder-shaped Al4P4 and a hexagonal prismatic, Al6P6 core structure
Z. ANORG. ALLG. CHEM.   628, 389-393 (2002).

11  F. Weigend, Kohn, A, C. Hättig
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
J. CHEM. PHYS.   116, 3175-3183 (2002).

10  Kohn, A, F. Weigend, R. Ahlrichs
Theoretical study on clusters of magnesium
CHEM. CHEM. PHYS.   3, 711-719 (2001).

9    Reiss, P, F. Weigend, R. Ahlrichs, D. Fenske
[{Ag(tBuNH(2))(2)}(4)][{Ag(tBuNH(2))-(tBuN=CHCH3)}(2)][Ag-12(CF3CO2)(14)]: A compound with an Ag-12(8+) cluster core
ANGEW. CHEM. INT. ED.  39, 3925-3930 (2000).

8    C. Hättig, F. Weigend
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
J. CHEM. PHYS. 113, 5154-5161 (2000).

7    F. Weigend, S. Wirth, R. Ahlrichs, D. Fenske
Synthesis, structures and theoretical investigation of [Cu-4(P2S6)(PPh3)(4)], [Cu-6(P2S6)Cl-2(PPh3)(6)], and [Au-4(P2S6)(PPh3)(4)]
CHEM. EUR. J. 6, 545-551 (2000).

6    F. Weigend, R. Ahlrichs
Ab initio treatment of (H2O)(2)(-) and (H2O)(6)(-)
PHYS. CHEM. CHEM. PHYS.  1 4537-4540 (1999).

5    F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs.
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
CHEM. PHYS. LETT. 294,  143-152  (1998).

4    K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
THEOR. CHEM. ACC.  97, 119-124 (1997).

3    F. Weigend, M. Häser
RI-MP2: first derivatives and global consistency
THEOR. CHEM. ACC. 97, 331-340 (1997).

2    C. v. Hänisch, D. Fenske, F. Weigend, R. Ahlrichs
A square As-4 and a prismatic As-6 structure as complex ligands
CHEM. EUR. J.  3, 1494-1498 (1997).

1    G. Müller-Vogt, F. Weigend, W. Wendl
Role of oxygen in the determination of oxide forming elements by electrothermal atomic absorption spectrometry .3. Effect of oxygen on the reactions of tin in uncoated, pyrolytically coated and zirconium carbide coated graphite tube atomizers
SPECTROCHIM. ACTA B  51, 1133-1137 (1996).