J. Reinhold

发表

The g‐Tensor of the Interstitial Oxygen and the Broken SiO Bond in Silicon Dioxide ‐ A MO Model Calculation

G. Gobsch, H. Haberlandt, H.-J. Weckner, 1979 .

Molecular Structures of M(2)(CO)(9) and M(3)(CO)(12) (M = Fe, Ru, Os): New Theoretical Insights.

C. Mealli, M. J. Calhorda, J. Reinhold, 1999, Inorganic chemistry.

Effects of the bridging ligands on the molecular and electronic structure of Fe2(CO)9 derivatives

C. Mealli, J. Reinhold, A. Barthel, 2003 .

Integration of electron density and molecular orbital techniques to reveal questionable bonds: the test case of the direct Fe-Fe bond in Fe2(CO)9.

C. Mealli, J. Reinhold, Oliver Kluge, 2007, Inorganic chemistry.

Influence of coligands on the EPR hyperfine coupling constants of the Cu(I)-NO system: A theoretical study

C. Freysoldt, A. Pöppl, J. Reinhold, 2004 .

4-Thiolatobenzoato-Bridged Rhodium/Zirconium Complexes: 32-Membered Metallamacrocycles and Their Linear Dinuclear Counterparts

E. Hey‐Hawkins, P. Lönnecke, U. Helmstedt, 2006 .

A quantum chemical study of chlorine desorption by hydrogen in the VPE of GaAs

J. Reinhold, W. Seifert, E. Butter, 1984 .

Quantum chemical studies of the chemisorption of water and of unhydrated and hydrated halide ions on mercury

W. Lorenz, A. Kuznetsov, J. Reinhold, 1984 .

Investigation of the molecular structure of the radical anions of some pyrimidine-type bases in aqueous solution by comparison of calculated hyperfine coupling constants with EPR results

D. Beckert, S. Naumov, J. Reinhold, 2003 .

Quantum chemical investigation of HCN/Cu and HNC/Cu gas-phase complexes

J. Reinhold, E. Hunstock, B. Müller, 1993 .

Application of the NDDO method to transition metal compounds

J. Reinhold, C. Nieke, 1984 .

A stable and crystalline triarylgermyl radical: structure and EPR spectra.

P. Lönnecke, J. Griebel, J. Reinhold, 2009, Angewandte Chemie.

Sulfur in different chemical surroundings – S K XANES spectra of sulfur-containing heterocycles and their quantum-chemically supported interpretation

J. Hormes, H. Modrow, R. Szargan, 2001 .

Molecular and Crystal-Structures of New Binuclear Thiooxalate-Bridged Complexes - (Mu-Trithiooxalato-S,S’/S’,S")bis(bis(Triphenylphosphine)Silver(I)), the First Verified Simultaneously End-on Side-on Coordinated Thiooxalate, and (Mu-1,1-Dithiooxalato-S,O/S’,O’)bis(bis(Triphenylphosphine)Metal(I)) (M

J. Sieler, L. Golič, P. Strauch, 1995 .

Ligand exchange reactions between copper(II)- and nickel(II)-chelates of different sulfur- and selenium-containing ligands

J. Reinhold, E. Hoyer, W. Dietzsch, 1984 .

Extended hückel calculation on diimine substituted oxalate cobalt(III) complexes

J. Reinhold, H. Hennig, R. Benedix, 1980 .

Quantum chemical investigations of the π-acceptor ability of α-diimine ligands

P. Birner, J. Reinhold, H. Hennig, 1979 .

NDDO study of the coordination structure of M2+(S2CNH2)2 complexes (M=Ni, Cu)

J. Reinhold, C. Nieke, 1986 .

Preparation, Spectroscopic Properties, and Crystal Structures of Fe2(CO)6(μ-CO)(μ-CF2)2, Fe2(CO)6(μ-CO)2(μ-CF2), and Fe2(CO)6(μ-CF2)(PPh3)2 - Theoretical Studies of Methylenicvs. Carbonyl Bridges in Diiron Complexes

W. Petz, C. Mealli, J. Reinhold, 2001 .

Activation of molecular hydrogen over a binuclear complex with Rh2S2 core: DFT calculations and NMR mechanistic studies.

M. Peruzzini, F. Vizza, C. Mealli, 2004, Journal of the American Chemical Society.

Single-crystal EPR and theoretical investigations on the ‘paramagnetic impurity’ (n-Bu4N)2[Cu(mnt)2] built upon preparation of the antiferromagnetically coupled binuclear (n-Bu4N)2[(mnt)Cu(tto)Cu(mnt)]

P. Strauch, J. Reinhold, A. Barthel, 2000 .

Endor and triple resonance on covalent copper(II) complexes, comparison of experimental results with semi-empirical quantum-chemical calculations

J. Reinhold, R. Böttcher, R. Kirmse, 1984 .

Primary and Secondary Ferrocenylphosphine Complexes of Molybdenum(II) and Tungsten(II), [MI2(CO)3-n(PH2R)2+n] [M = Mo, W; R = Fc, FcCH2; Fc = Fe(η5-C5H5)(η5-C5H4); n = 0, 1], [MI2(CO)3{PH(CH2Fc)2}2], and [WI2(CO)3(NCMe){PH(CH2Fc)2}]: Preparation, Molecular Structure, Dynamic Behavior, Catalytic Prop

E. Hey‐Hawkins, P. Lönnecke, J. Reinhold, 2005 .

IS THERE A DIRECT FE-FE BOND IN FE2(CO)9 ?

C. Mealli, J. Reinhold, E. Hunstock, 1994 .

Orbital contributions to the molecular charge and energy density distributions in Co2(CO)8.

J. Reinhold, Oliver Kluge, Markus Finger, 2005, Inorganic Chemistry.

Unexpected reaction of [Ni(CO)4-n(R2PCl)n] (n = 1, 2; R = But, Cy, Ph) with Na2[Fe2(CO)8]. Synthesis and electronic structure of the anions [Fe2(μ-CO)(CO)6(μ-Pr2)]− and their reactions with H+ and [M(PPh3)]+ (M = Cu, Ag, Au)

H. Schiebel, J. Sieler, J. Ladrière, 1991 .

The (P4HMes4)- anion: lability, fluxionality, and structural ambiguity (Mes = 2,4,6-Me3C6H2).

E. Hey‐Hawkins, S. Gómez‐Ruiz, W. Böhlmann, 2006, Inorganic chemistry.

From racemic primary aminoalkyl(phosphanyl)ferrocene complexes to a lithium-phosphorus closo cluster.

E. Hey‐Hawkins, P. Lönnecke, J. Reinhold, 2005, Angewandte Chemie.

Investigations on the electronic influence of organyl ligands

N. Steinfeldt, J. Reinhold, D. Steinborn, 1992 .

Structure and bonding of the coordinatively unsaturated complexes [Fe2(CO)5(.mu.-PR2)(.mu.-PR'2)](Fe = Fe) (R = R' = CMe3; R = Ph, R' = CMe3). Reaction of Na[Fe2(.mu.-CO)(CO)6(.mu.-PR2)] with R'2PCl, (R, R'= Ph, Cy, Me, CMe3)

C. Mealli, B. Walther, U. Baumeister, 1992 .

A counterintuitive structural effect of metal-metal bond protonation and its electronic underpinnings.

Andrew D. Phillips, C. Mealli, A. Ienco, 2006, Chemistry.

Q-Band single-crystal EPR study and molecular orbital calculations of [(C6H5)4As][ReVINCl4/ReVOCl4]

J. Reinhold, R. Böttcher, U. Abram, 2000 .

Coordination Chemistry of 1,3‐Dithiole‐2‐selone‐4,5‐diselenolate ( dsise) and 1,3‐Dithiole‐2‐selone‐4,5‐dithiolate (dmise). Crystal and Molecular Structure of Tetrabutylammonium Bis(1,3‐dithiole‐2‐selone‐4, 5‐diselenolato)nickelate(II) and ‐(III), ((n‐C4H9)4N)2(Ni(dsise)2) and (n‐C4H9)4N(Ni(dsise)2)

J. Sieler, J. Rohloff, J. Reinhold, 1992 .

Calculation of spin densities of radicals of pyrimidine-type bases by density functional theory. Influence of solvent and comparison with EPR results

D. Beckert, S. Naumov, J. Geimer, 2000 .

Ab initio SCF calculations on the potential surfaces of phosphine hydrogen halide complexes in the gas phase

J. Reinhold, B. Müller, M. Schüler, 1990 .

Extended Fenske-Hall LCAO MO calculations of core-level shifts in solid P compounds

R. Franke, T. Chassé, P. Streubel, 1997 .

Extended fenske-hall calculation of inner-shell binding energies using (Z + 1)-bazis sets: Sulfur-containing molecules

R. Szargan, J. Reinhold, H. Zwanziger, 1981 .

Quantum Monte Carlo Calculation of Correlation Effects on Bond Orders

C. Müller, J. Reinhold, M. Kohout, 2006 .

An extension of the fenske-hall LCAO method for approximate calculations of inner-shell binding energies of molecules

J. Reinhold, C. Zwanziger, 1980 .

Approximation of three-center nuclear attraction integrals over slater-type orbitals

J. Reinhold, H. Zwanziger, Ch. Meyer, 1974 .

Magnetic Properties of Monolayers with Modified Gaussian Distribution of Exchange Integrals

L. Wojtczak, T. Balcerzak, J. Reinhold, 1992 .

Sulfur Dioxide as Ligand and Synton. Part 7. Phosphane Sulfur Dioxide Nickel(0) and Palladium(0) Complexes.

H. Hoffmann, J. Reinhold, T. Hoffmann, 1989 .

Quantumchemical study of minimum-energy structures of a mercury—halogenide hexahydrate cluster: Model for ion chemisorption on a metal electrode

W. Lorenz, A. Kuznetsov, J. Reinhold, 1984 .

The nature of gas-phase complexes R3PHX (RH, CH3; XCl, Br, I)

J. Reinhold, B. Müller, 1992 .

Approximate Calculation of Inner-Shell Binding Energies and Auger Transition Energies of Solid Silicon Compounds

P. Streubel, J. Reinhold, A. Meisel, 1988 .

Calculation of the g-tensor and 29Si hyperfine tensors of the E′1 centre in silicon dioxide

G. Gobsch, H. Haberlandt, H.-J. Weckner, 1978 .