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 368, 1245-1263 (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)
Z. ANORG. 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
J. PHYS. 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
PHYS. 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
Z. ANORG. 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
PHYS. 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).
