J. Hrǔsak

发表

Neutralization-reionization mass spectrometry as a novel probe to structurally characterize organic ligands generated in the Fe(I)-mediated oligomerization of acetylene in the gas phase

D. Sülzle, D. Bohme, H. Schwarz, 1991 .

Ligand Effects on the Reactivity of Iron (II) Cations FeX+ in the Gas Phase

H. Schwarz, D. Schröder, J. Hrǔsak, 1993 .

Comparative Ab initio and Hybrid DFT Studies Relevant to an Experimental Investigation of Neutral and Cationic [Si, P, H2] Isomers

H. Schwarz, S. Iwata, D. Schröder, 1997 .

Theory‐enforced Re‐investigation of the Origin of the Large Metal–Carbon Bond Strength in PdCH2I+ and its reactions with unsaturated hydrocarbons

H. Schwarz, C. Heinemann, D. Schröder, 1996 .

Generation of ‘Bare’ FeF+ by CF Bond Activation in the Gas Phase and Evaluation of Thermochemical Data. Short communication

H. Schwarz, D. Schröder, J. Hrǔsak, 1992 .

UNPARALLELED, ENORMOUS METAL-CARBON BOND STRENGTH IN PDCH2I+

H. Schwarz, C. Heinemann, D. Schröder, 1996 .

Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L = H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6)

Roland H. Hertwig, P. Schwerdtfeger, H. Schwarz, 1995 .

Potential energy surface of the Al+ (H2O) cluster

H. Schwarz, J. Hrǔsak, Detlef Stöckigt, 1994 .

The way toward theoretical description of state-selected reactions of O + with methane

I. Paidarová, J. Hrǔsak, 2013 .

A DFT/HF STUDY OF THE POTENTIAL ENERGY SURFACE OF PROTONATED ETHANE C2H7+

J. Ẑabka, Z. Herman, J. Hrǔsak, 1997 .

Theoretical prediction of the structure and the bond energy of the gold (I) complex Au+ (H2O)

H. Schwarz, D. Schröder, J. Hrǔsak, 1994 .

The thiazole ylide: a frequently invoked intermediate is a stable species in the gas phase.

H. Schwarz, J. K. Terlouw, J. Hrǔsak, 1997, Chemistry.

Adsorption of NO in Fe2+-exchanged ferrierite. A density functional theory study

Robert Grybos, Lubomir Benco, Tomáš Bučko, 2007 .

A theoretical study of the ground and excited states of the CHCl2+ dication and the CHCl+ cation

Z. Herman, J. Hrǔsak, J. Roithová, 2003 .

Two isomers of SF ∙ 5 and SF + 5 : Structures and energetics

D. Bohme, H. Schwarz, J. Hrǔsak, 1994 .

The NF2H+. and NH2F+. radical cations: conventional structures or ion-molecule complexes? A GAUSSIAN-1 study

H. Schwarz, J. Hrǔsak, F. Grandinetti, 1993 .

Mass-spectrometric and GAUSSIAN2 studies of the diazene (HNNH) and isodiazene (H2NN) molecules and their radical cations

H. Schwarz, W. Koch, M. Holthausen, 1993 .

Generation and identification of neutral and cationic hydrogensilaisocyanid (

H. Schwarz, J. Hrǔsak, Norman Goldberg, 1993 .

Combined ab initio MO and experimental studies on unimolecular hydrogen fluoride loss from protonated fluorobenzene in the gas phase

H. Schwarz, T. Weiske, J. Hrǔsak, 1993 .

Step Towards Modeling the Atmosphere of Titan: State-Selected Reactions of O+ with Methane

I. Paidarová, J. Hrǔsak, 2016, Origins of Life and Evolution of Biospheres.

Multiple Adsorption of NO on Fe2+ Cations in the α- and β-Positions of Ferrierite: An Experimental and Density Functional Study

T. Bučko, J. Hafner, Z. Sobalík, 2007 .

Gas‐Phase Experiments Aimed at Probing the Existence of the Elusive Water Oxide Molecule

C. Schalley, H. Schwarz, D. Schröder, 1996 .

Electron Attachment to the Gas-Phase DNA Bases Cytosine and Thymine

T. Märk, S. Denifl, P. Scheier, 2004 .

Ab initio excited states calculations of Kr3+, probing semi-empirical modelling

F. Gadéa, I. Paidarová, J. Hrǔsak, 2009 .

Isotope effects in radiative cooling: the Al(C6H6)+ system

H. Schwarz, J. Hrǔsak, Detlef Stöckigt, 1995 .

The ground state (1A1) and the lowest triplet state (3B1) of the phenyl cation C6H5+ revisited

S. Iwata, D. Schröder, J. Hrǔsak, 1997 .

OXIDATIVE ADDITION OF MONO AND BIS(CARBENE) COMPLEXES DERIVED FROM IMIDAZOLYL AND THIAZOLYL GOLD(I) COMPOUNDS

H. Raubenheimer, J. Hrǔsak, G. Kruger, 1997 .

A gas-phase study of the gold-catalyzed coupling of alkynes and alcohols

H. Schwarz, D. Schröder, J. Hrǔsak, 2005 .

The calculation of the vibrational states of SO2 in the C̃1B2 electronic state up to the SO(3Σ−)+O(3P) dissociation limit

P. Jensen, P. Nachtigall, O. Bludský, 2000 .

A GAUSSIAN-1 study of the [CHOF].cntdot.+ potential energy surface. Theoretical evidence for the existence of three experimentally distinguishable isomers in the gas phase

H. Schwarz, J. Hrǔsak, 1993 .

The metal-ligand bond strengths in cationic gold(I) complexes. Application of approximate density functional theory

Roland H. Hertwig, H. Schwarz, W. Koch, 1995 .

Gas-phase diatomic trications of Se2(3+), Te2(3+), and LaF3+.

J. Hrǔsak, K. Franzreb, J. Lörinčík, 2004, The Journal of chemical physics.

The hydrogen-bridged radical cation [H2O⋯H⋯OCOH·+: A combined experimental and theoretical study of its stability and dissociation chemistry

H. Schwarz, J. K. Terlouw, J. Hrǔsak, 1997 .

Identification of photofragmentation patterns in trihalide anions by global analysis of vibrational wavepacket dynamics in broadband transient absorption data.

T. Brixner, J. Hrǔsak, P. Nuernberger, 2016, Physical chemistry chemical physics : PCCP.

Revisiting the Mechanism of the Unimolecular Fragmentation of Protonated Fluorobenzene

E. E. Nikitin, H. Schwarz, T. Weiske, 1999 .

Mndo study of fragmentations in mass spectrometry. Part II. Substituent effects in the ioinization of [CH3COR] compounds and their enol tautomers

J. Hrǔsak, M. Tkaczyk, 1990 .

Some remarks on the stability of the ground and excited electronic states of the CF2++ dication

J. Hrǔsak, 2001 .

Heat of formation of the CF2++ dication: a theoretical estimate

W. Koch, Z. Herman, J. Hrǔsak, 2000 .

Structure and stability of the CF32+ dication

W. Koch, J. Hrǔsak, N. Saendig, 1999 .

Ring opening reaction of protonated polyfluorinated benzenes in the gas phase. A theoretical MNDO study

J. Hrǔsak, 1990 .

An MNDO study of the electrophilic aromatic substitution on trifluorobenzenes

J. Hrǔsak, 1990 .

Binding Energy of Al(C6H6)+ from Analysis of Radiative Association Kinetics

S. Klippenstein, H. Schwarz, J. Hrǔsak, 1996 .

Formation of endohedral carbon-cluster noble-gas compounds with high-energy bimolecular reactions : C60Hen+ (n=1, 2)

Helmut Schwarz, Diethard K. Bohme, D. Bohme, 1991 .

The vibrational spectrum of H2O2+⋅ radical cation: An illustration of symmetry breaking

S. Iwata, J. Hrǔsak, 1997 .

Theoretical study of the thermochemical stabilities of the isomers of hydroxylsilylene [H2,Si,O].bul.+ in the gas phase

S. Wlodek, D. Bohme, H. Schwarz, 1992 .

Gas-phase generation and structural characterization of [H2, C, O, Si].bul.+ and [H2, C, O, Si] by collisional-activation and neutralization-reionization mass spectrometry and theory: evidence for the distonic ion H2C.bul.-O-Si+ and the biradical CH2OSi

H. Schwarz, J. Hrǔsak, D. Schroeder, 1992 .

THE RADICAL CATIONS OF SILAKETENE AND SEVERAL ISOMERS OF C,H2,SI,O. : AN AB INITIO MO INVESTIGATION

D. Bohme, H. Schwarz, J. Hrǔsak, 1991 .

MNDO study of fragmentations in mass spectrometry. Part I. The geometry and electron structure of [C3H6O] + ˙ systems and [C2H3O]+ ions

J. Hrǔsak, M. Tkaczyk, 1989 .

Ab initio calculations for small iodo clusters. Good performance of relativistic effective core potentials

S. Shaik, D. Danovich, J. Hrǔsak, 1995 .

A crossed beam scattering study of reactions in the system acetylene cation-acetylene: formation of C2HD+·in C2D2+· + C2H2 and formation of C4H3+ and C4H2+· in C2H2+· + C2H2 collisions

J. Ẑabka, Z. Herman, J. Hrǔsak, 1999 .

Dynamics of Chemical and Charge-Transfer Reactions of Molecular Dications. IV. Proton Transfer and Reactions of Dication Isomers in the CHCl2+ + D2 System

A. Thissen, J. Ẑabka, Z. Herman, 2003 .

Endohedral fullerene-noble gas clusters formed with high-energy bimolecular reactions of Cxn+ (x=60, 70; n=1,2,3)

Helmut Schwarz, Diethard K. Bohme, D. Bohme, 1992 .

Heat of formation of the SiF2++ dication: a theoretical prediction

S. Iwata, Z. Herman, J. Hrǔsak, 1999 .

Experimental and ab initio MO studies on [H2,N,O]+ ions in the gas phase: characterization of the isomers H2NO+, HNOH+ and NOH2+ and the mechanism of unimolecular dehydrogenation of [H2,N,O]+

H. Schwarz, J. Hrǔsak, D. Schroeder, 1992 .

Iso-nitrous acid radical cation in the gas phase: first experimental evidence

M. Polášek, J. Hrǔsak, Małgorzata A Kaczorowska, 2005 .

Electron affinity of hydrogen peroxide and the [H2,O2].- potential energy surface : a comparative DFT and ab initio study

H. Schwarz, H. Chermette, J. Hrǔsak, 1996 .

Quadratic configuration interaction versus coupled-cluster theory: Importance of orbital relaxation phenomena in CuH and CuF

S. Ten-no, S. Iwata, J. Hrǔsak, 1997 .

Theoretical Study of the Thermochemical Stabilities of the Isomers of ( H2,Si,O)×+ in the Gas Phase.

S. Wlodek, D. Bohme, H. Schwarz, 1992 .

Spectroscopic properties for the ground states of AuF, AuF+, AuF2, and Au2F2: A pseudopotential scalar relativistic Mo/ller–Plesset and coupled‐cluster study

P. Schwerdtfeger, M. Liddell, H. Schwarz, 1995 .

Endohedral Cluster Compounds: Inclusion of Helium within C 60•⊕ and C 70•⊕ through Collision Experiments

Helmut Schwarz, Diethard K. Bohme, W. Krätschmer, 1991 .

An ab initio molecular orbital study of the structures and energetics of the neutral and cationic CuO2 and CuNO molecules in the gas phase

Wolfram Koch, Helmut Schwarz, H. Schwarz, 1994 .

Investigation of the potential energy surfaces for the ground and excited electronic states of SO2

P. Nachtigall, O. Bludský, S. Iwata, 1999 .

Workshop on „the Applications of Quantum Mechanical Methods in Gas Phase Ion Chemistry“

D. J. Berger, K. Ruud, T. Helgaker, 1999 .

Neutral Gold(I) Fluoride Does Indeed Exist

H. Schwarz, T. Klapötke, D. Schröder, 1994 .

Ab initio MO calculations on the electronic and geometric structure of fullerene dications, C2+60, and the double-ionization energy of C60

H. Schwarz, J. Hrǔsak, 1993 .

Nitrogen versus fluorine protonation of nitrogen fluoride in the gas-phase. A combined mass spectrometric and Gaussian-1 ab initio MO study reveals the existence of two distinct isomers F3NH+ and F2N-FH+

H. Schwarz, J. Hrǔsak, S. Karrass, 1992 .

The energetical and structural properties of FeO+. An application of multireference perturbation theory

H. Schwarz, W. Koch, J. Hrǔsak, 1993 .

Relativistic Effects in Cationic Gold(I) Complexes: A Comparative Study of ab Initio Pseudopotential and Density Functional Methods

Wolfram Koch, Peter Schwerdtfeger, Helmut Schwarz, 1995 .

Exo- and Endohedral Fullerene Complexes in the Gas Phase

D. Bohme, H. Schwarz, T. Weiske, 1994 .

Experimental and theoretical studies toward a characterization of conceivable intermediates involved in the gas-phase oxidation of methane by bare FeO+. Generation of four distinguishable [Fe,C,H4,O]+ isomers

Helmut Schwarz, Andreas Fiedler, Detlef Schroeder, 1992 .

A Comparative Computational Study of Cationic Coinage Metal−Ethylene Complexes (C2H4)M+ (M = Cu, Ag, and Au)

Wolfram Koch, Peter Schwerdtfeger, Helmut Schwarz, 1996 .

Ab initio MO calculation on the energy barrier for the penetration of a benzene ring by a helium atom. Model studies for the formation of endohedral He@C60+ complexes by high-energy bimolecular reactions

D. Bohme, H. Schwarz, T. Weiske, 1992 .