List of publications 1989 - 1996

Pseudopotential ab initio Berechnungen an PdCl4 und PtCl4 Komplexen Rasch G., Bögel H., Hrušák J., Tobisch S. Zeitschrift für Chemie (Leipzig) 27 (1987) 152

Degredation products of polymer components. Part I. Toxicological aspects of automobile fires. Tkaczyk M., Hrušák J., Sojková I. Journal of analytical and applied pyrolysis 16 (1989) 173

MNDO study of fragmentation on Mass spectrometry. Part I. The geometry and electronic structure of C3H6O+ system and C2H3O+ ions Hrušák J., Tkaczyk M. Organic Mass Spectrometry 24 (1989) 989

Pseudopotential ab initio methods and their applications to the transition metals Ni, Pd and Pt Hrušák J., Rasch G. Chemické listy 84 (1990) 337

MNDO study of fragmentation on Mass spectrometry. Part II. Substituent effects in the ionization of CH3CO-R Compounds and their enol tautomers Hrušák J., Tkaczyk M. Organic Mass Spectrometry 25 (1990) 214

MNDO study of substituent effects on the electronic structure and geometry in the ionization of CH3-R Compounds (R = H, F, Cl, OH, SH, NH2) Hrušák J., Tkaczyk M. Rapid Communication in Mass Spectrometry 4(1990)178

An MNDO Study of the electrophilic aromatic substitution on trifluorobenzenes Hrušák J. Theoretica Chimica Acta 78 (1990) 203

Ring opening reaction of protonated polyfluorinated benzenes in the gas phase. Theoretical MNDO study Hrušák J. Organic Mass Spectrometry 25 (1990) 503

Endohedrale Clusterverbindungen : Einbau von Helium in C60+ and C70+ Fullurene durch Kollisionsexperimente Weiske T., Bohme D.K., Hrušák J., Krätschmer W., Schwarz H. Angewandte Chemie 103 (1991) 898 ; Angewandte Chemie Int. Ed Eng. 3O (1991) 884

Radikalkationen der Silaketene und einiger (C,H2,O,Si) Isomere. Eine ab initio Untersuchung Hrušák J., Srinivas R.,Bohme D.K., Schwarz H. Angewandte Chemie 103 (1991) 1396 : Angewandte Chemie Int. Ed. Eng. 30 (1991) 1323

MNDO Rechnungen an neutralen und kationischen (CH3CO-R) Systemen in Bezug auf ihre massenspektrometrische Fragmentierung Hrušák J. Zeitschrift für Physikalische Chemie 172 (1991) 217; International Journal of Research in Physical Chemistry & Chemical Physics 172 (1991) 217

Neutralization-reionization mass spectrometry (NRMS) as a novel probe to structurally characterize ligands generated in the Fe(I)-mediated oligomerization of acetylene in the gas phase Schröder D., Sülzle D., Hrušák J., Bohme D.K., Schwarz H. International Journal of Mass Spectrometry and Ion Processes 110 (1991) 145

Formation of Endohedral Carbon Cluster Noble Gas Compounds with High-energy bimolecular C60Hen+ (n=1,2) Weiske T., Hrušák J., Bohme D.K., Schwarz H. Chemical Physics Letters 186 (1991) 459

Experimental towards and characterization of conceivable intermediates involved in the gas phase oxidation of methane by bare FeO+ Schröder D., Fiedler A., Hrušák J., Schwarz H. Journal of American Chemical Society 114 (1992) 1215

Gas phase generation and structural characterization of the (H2,C,O,Si) by collisional activation and neutralization-reionization Mass spectrometry : Evidence for the distonic ion H2-C-O-Si+ and the biradikal H2-C-O-Si Srinivas R., Bohme D.K., Hrušák J., Schröder D., Schwarz H. Journal of American Chemical Society 114 (1992) 1939

Endohedral Fullerene-Noble Gas Clusters formed with High-energy bimolecular reactions of Cxn+ (x = 60, 70; n = 1,2,3) Weiske T., Hrušák J., Bohme D.K., Schwarz H. Helvetica Chimica Acta 75 (1992) 79

Experimental and theoretical Characterizetion of isomeric adducts ions of Si+ and benzene and their neutrals Srinivas R., Hrušák J., Sülzle D., Bohme D.K., Schwarz H. Journal of American Chemical Society 114(1992)2802

The gas phase protonation of HNO. A Gaussian-1 ab initio MO study of the structure, stability and unimolecular interconversion process of various [H2,N,O]+ isomers Grandinetti F., Hrušák J., Schröder D., Schwarz H. Journal of Physical Chemistry 96 (1992) 2100

Theoretical study of the thermochemical stabilities of the isomers of [H2SiO] + in the gas phase Hrušák J., Bohme D.K., Wlodek S., Schwarz H. Journal of Physical Chemistry 96 (1992) 5355

Nitrogene versus Fluorine protonation of NF3 in the gas phase. A compbined mass spectrometric and ab initio GAUSSIAN-1 MO study reveals the existence of two distinct isomers F3NH+ and F2N-FH+ Grandinetti F., Hrušák J., Schröder D., Karass S., Schwarz H. Journal of American Chemical Society 114 (1992) 2806

Experimental and ab initio studies on [H2NO]+ ions in the gas phase: Characterization of the isomers H2NO+, HNOH+ and NOH2+ and the mechanism of unimilecular dehydrogenation of [H2,N,O]+ Schröder D., Grandinetti F., Hrušák J., Schwarz H. Journal of Physical Chemistry 96 (1992) 4841

Systematische ab initio ECP-Untersuchungen zum (H2O)Fe+ Komplexe und zu Ionisierungs und Anregungsenergien von Fe und Fe+ Fiedler A., Hrušák J., Schwarz H. Zeitschrift für physikalische Chemie 175 (1992) 15

Exo- and Endohedral Fullerene Complexes in the Gas Phase Schwarz H., Weiske T., Bohme D.K., Hrušák J. in W.E. Billups, M.A. Ciufolini (Eds.), Buckminsterfullerenes , VCH New York, 1993

Ab initio MO-Calculations on the energy Barrier for the penetration of a benzene ring by a helium atom. Model for the formation of endoedral He@C60 complex by high energy bimolecular reactions Hrušák J., Bohme D.K., Weiske T., Schwarz H. Chemical Physics Letters 193 (1992) 97


Generation of bare FeF+ by C-F activation in the gas phase and the evaluation of thermochemical data Schröder D., Hrušák J., Schwarz H. Helvetica Chimica Acta 75 (1992) 2215

Combined ab initio MO and experimental on the unimolecular HF loss from protonated fluorobenzene in the gas phase Hrušák J., Schröder D., Weiske T., Schwarz H. Journal of the American Chemical Society 115 (1993) 2013

The NF2H and NH2F radical cations: Conventional structure or ion-molecule complex? A GAUSSIAN-1 study Grandinetti F., Hrušák J., Schwarz H. Chemical Physics Letters 204 (1993) 53

A GAUSSIAN-1 study of the [CHOF]+ potential energy surface. Theoretical evidence for the existence of three experimentally distinguishible isomers in the gas phase Hrušák J., Schwarz H. Journal of Physical Chemistry 97 (1993) 4659

Theoretical Investigation of the double ionization of C60; An ab initio calculation Hrušák J., Schwarz H. Chemical Physics Letters 205 (1993) 187

A GAUSSIAN-1 type study of the [CH2NO]+ potential energy surface. Theoretical support for the existence of three experimentally distinguishible isomers in the gas phase Hrušák J., Holthausen M. C., Goldberg N., Iraqi M., Koch W., Schwarz H. Israelian Journal of Chemistry 33 (1993) 277

Generation an identification of neutral and cationic Hydrogensila-isocyanid (iminosilicon, HNSi) by neutralization reionization mass spectrometry and GAUSSIAN-1 ab initio MO Goldberg N., Iraqi M., Hrušák J., Schwarz H. International journal of Mass Spectrometry and Ion Processes 125 (1993) 267

Gas phase generation and characterization of SiNH2+ and SiNH2. A combined neutralization reionization mass spectrometry and ab initio molecular orbital study Goldberg N., Hrušák J., Iraqi M., Schwarz H. Journal of Physical Chemistry 97 (1993) 10687

Ligand effects on the reactivity of iron(II) cations FeX+ in the gas phase Schröder D., Hrušák J., Schwarz H. Berichte der Bunsengeselschaft 97 (1993) 1085

The energetical and structural properties of FeO+. An application of multirefernce pertubational theory Fiedler A., Hrušák J., Koch W., Schwarz H. Chemical Physics Letters 211 (1993) 242

Experimental and theoretical study of the existence of different Isomers of N2H2 Goldberg N., Holthausen M. C., Hrušák J., Iraqi M., Koch W., Schwarz H. Chemische Berichte 126 (1993) 2753

First experimental evidence for the existence of Gold(I) Fluoride Schröder D., Hrušák J. , Tornieporth-Oetting I. C., Klapötke T. M., Schwarz H. Angewandte Chemie 106 (1994) 223; Angewandte Chemie Int. Ed. Eng. 33 (1994) 212

Two Isomers of SF5 and SF5+: structure and energetics Becker H.-J., Hrušák J., Schwarz H., Bohme D. Journal of Chemical Physics 100 (1994) 1759

Theoretical prediction of the structure and the bond energy of the Gold(I) complex Au(H2O)+ . Hrušák J., Schröder D., Schwarz H. Chemical Physics Letters 225 (1994) 416

An ab initio molecular orbital study of the structure and energetics of the neutral and cationic CuNO and CuO2 molecules in the gas phase Hrušák J., Koch W., Schwarz H. Journal of Chemical Physics 101 (1994) 3898

Prediction of four experimentally distinguishable isomers on the potential energy surface of [Al, C2, H2]+ Stöckigt D., Hrušák J. Journal of Physical Chemistry 98 (1994) 3675

Structural characterization of the silicon trioxide radical cation (SiO3]+ by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and ab initio MO calculations Stöckigt D., Goldberg N., Hrušák J., Sülzle D., Schwarz H. Journal of American Chemical Society 116 (1994) 8300

Potential energy surface of the Al+(H2O) cluster Hrušák J., Stöckigt D., Schwarz H. Chemical Physics Letters 221 (1994) 518

Ab initio Calculations for small iodo clusters. Good Performance of relativistc effective core potentials. Danovich D., Hrušák J., Shaik S. Chemical Physics Letters 233 (1995) 249

Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L = H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, and C6F6) Schröder D., Hrušák J., Hertwig R. H., Koch W., Schwerdfeger P., Schwarz H. Organomatallics 14 (1995) 312

Relativistic effects in Gold(I) Complexes A comparative study of ab initio pseudopotential and Density functional methods Hrušák J., Schröder D., Hertwig R. H. , Schwerdfeger P., Koch W., Schwarz H. Organomatallics 14 (1995) 1284

The metal-ligand bond strength in cationic gold (I) complexes: Application of approximate density functional theory Hertwig R.,Hrušák J.. Schröder D., H., Koch W., Schwarz H. Chemical Physics Letters 236 (1995)194

Spectroscopic properties for the ground states of AuF, AuF+ and AuF2 and Au2F2. A Pseudopotential Scalar Relativistic Moller-Plesse and Coupled Cluster Study Schwertfeger P., McFeaters J. S., Lindell M., Hrušák J., Schwarz H. J. Chem. Phys. 103 (1995) 245

Experimental and theoretical studies of the gas phase reactionof „bare" Fe(I) with tetraline Seemeyer K., Hertwig R. H., Hrušák J., Koch W., Schwarz H. Orgamometallics 14 (1995) 4409

Isotope effects in radiative cooling : the Al (C6H6)+ system Stöckigt D., Hrušák J., Schwarz H. International journal of Mass Spectrometry and Ion Processes 149/150 (1995) 1-11

Unparalleled, Enormeous metal-carbon bond strength in PdCH2I+ Schwarz J., Heineman C., Schöder D., Schwarz H., Hrušák J. Helvetica Chimica Acta 79 (1996) 1

Electron Affinity of Hydrogen Peroxideand the [H2O2] -. Potential Energy Surface. A comparative DFT and ab initio study. Hrušák J., Friedrichs H., Schwarz H., Razafinjanahary H., Chermette H. Jornal of Physical Chemistry 100 (1996) 100

Theory enforced Reinvestigation of the origin of the large metal-carbon bond strength in PdCH2I+ and the C-C/C-H Bond activation in the reaction of PdCH2I+ with unsaturated Hydrocarbons. Schwarz J., Schöder D., Schwarz H., Heineman C., Hrušák J. Helvetica Chimica Acta 79 (1996) 1110

Cationic noble metal - Ethene complexes M(C2H4)+ . (M=Cu, Ag, and Au) Hrušák J., Schröder D., Hertwig R. H., Koch W., Schwerdfeger P. , Schwarz H. J. Chem. Phys 100 (1996) 12253

Gas phase Experiments aimed at probing the existence of the elusive water-oxide molecule Schrvder D., Schalley C., Goldberg N., Hrušák J., Schwarz H. Chem. Eur. J. 2 (1996) 1235

The thiazole Ylid: A frequently invoked intermediate is a stable species in the gas phase McGibbon G. A., Hrušák J., Lavorato D., Schwarz H., Terlouw J. K. Chem. Eur. J. 3 (1996) 232

Selected Publications1997 -

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