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Autor publikacji Jerzy Moc

2021

C–H bond activation by the excited zinc atom: gas-phase formation of methylzinc hydride (HZnCH3) based on multireference second-order perturbation theory and coupled cluster calculations.

Moc Jerzy

2020

Elusive cyanoform: computational probing its stability and reactivity with accurate ab initio methods.

Szczepaniak Marek, Moc Jerzy

2017

Anomerization reaction of bare and microhydrated D-erythrose via explicitly correlated coupled cluster approach. Two water molecules are optimal.

Szczepaniak Marek, Moc Jerzy

2017

Cyanoform and its isomers. Relative stabilities, spectroscopic features, and rearrangements by coupled cluster and MCSCF-based methods.

Szczepaniak Marek, Moc Jerzy

2016

Adsorption, dissociation, and dehydrogenation of water monomer and water dimer on the smallest 3D aluminum particle. The O—H dissociation barrier disappears for the dimer.

Moc Jerzy

2015

Tautomers of gas-phase erythrose and their interconversion reactions: insights from high-level ab initio study.

Szczepaniak Marek, Moc Jerzy

2015

The reaction of aluminium clusters with water : a quantum chemical investigation.

Moc Jerzy

2015

Theoretical investigation of the reaction paths of the aluminum cluster cation with water molecule in the gas phase: a facile route for dihydrogen release.

Moc Jerzy

2014

Conformational studies of gas-phase ribose and 2-deoxyribose by density functional, second order PT and multi-level method calculations: the pyranoses, furanoses, and open-chain structures.

Szczepaniak Marek, Moc Jerzy

2014

Cyclic and acyclic fructose conformers in the gas phase: a large-scale second-order perturbation theory study.

Szczepaniak Marek, Moc Jerzy

2014

The electron affinity of Al13H cluster: high level ab initio study.

Moc Jerzy

2013

Addition complex and insertion isomers on the potential energy surface of the reaction of indium dimer with water studied with relativistic ECP.

Moc Jerzy

2013

Dissociation of multiple hydrogen molecules on the non-planar aluminium cluster: stationary points on the Al6+nH2 potential energy surface.

Moc Jerzy

2013

Dissociation of multiple hydrogen molecules on the three-dimensional aluminium cluster : theoretical study.

Moc Jerzy

2012

Ab initio correlated study of the Al13 H- anion : isomers, their kinetic stability and vertical detachment energies.

Moc Jerzy

2012

Dissociative addition of water to a main group 13 metal cluster : computational study of the reaction of gallium dimer with H2O.

Moc Jerzy

2012

Does Al4H14 – cluster anion exist ? High-level ab initio study.

Moc Jerzy

2011

Physisorption and dissociative chemisorption of H2 on sub-nanosized Al-13 anion cluster: ab initio study.

Moc Jerzy

2010

Hydrogen abstraction from n-butanol by the hydroxyl radical: high level ab initio study of the relative significance of various abstraction channels and the role of weakly bound intermediates.

Moc Jerzy, Simmie J. M.

2009

Interaction of Ga3 cluster with molecular hydrogen: combined DFT and CCSD(T) theoretical study.

Moc Jerzy

2009

The elimination of water from a conformationally complex alcohol: a computational study of the gas phase dehydration of n-butanol.

Moc Jerzy, Simmie J. M., Curran H. J.

2009

The unimolecular decomposition and H abstraction reactions by HO and HO2 from n-butanol.

Moc Jerzy, Black G., Simmie J. M., Curran H. J.

2009

What is the energy barrier for H2 dissociation on group 13 sub-nanosized metal cluster to form dihydride? Density functional dependence study.

Moc Jerzy

2008

A theoretical study of the reaction of Ti+ with propane.

Moc Jerzy, Gordon M. S.

2008

Hydrogenation of aluminium hexamer: ab initio molecular orbital theory and density functional theory study.

Moc Jerzy

2008

Zeolite-supported palladium tetramer and its reactivity toward H2 molecules: computational studies.

Moc Jerzy, Musaev D. G., Morokuma K.

2007

The hydrogenated aluminium trimer: a theoretical examination of the formation and interconversion pathways.

Moc Jerzy

2006

On the hydrogenation of gallium trimer.

Moc Jerzy

2006

Reaction of the ground-state Al(2P) with silane: Examination of the potential energy surfaces for complexation, insertion and interconversion.

Moc Jerzy

2006

The hypervalent PF4H species dimer: a system with double blue-shifted P–H···F hydrogen bonding?.

Moc Jerzy, Panek Jarosław

2006

Trimers and tetramers of MH and MH3 (M=Al.,Ga): theoretical study.

Moc Jerzy, Bober Karolina, Mierzwicki Krzysztof

2005

Can gallium dimer react effectively with three H2 molecules to from digallane?

Moc Jerzy

2005

On the existence of MHn species with M=Al., Ga and n= 4,5,6. Computational study of structures, stabilities and bonding.

Moc Jerzy, Bober Karolina, Panek Jarosław

2005

Reactivity of aluminium dimer H2: the performance of high level ab initio and density functional methods for prediction of reaction paths.

Moc Jerzy

2004

Interconversion of singlet indium subhydride isomers: theoretical study.

Moc Jerzy, Wierzejewska Maria

2004

On the existence of the butterfly isomer of Al.2H2:Ab Initio coupled-cluster study.

Moc Jerzy, Wierzejewska Maria

2004

Reaction of gallium dimer with H2: a theoretical study of the process mechanism.

Moc Jerzy

2003

Activation and adsorption of multiple H2 molecules on a Pd5 cluster: a density functional study.

Moc Jerzy, Musaev D. G., Morokuma K.

2003

Isomerization and dissociation of CHNS : quantum mechanical study.

Wierzejewska Maria, Moc Jerzy

2003

Isomerization pathways of singlet Ga2H2: quantum-mechanical predictions.

Moc Jerzy, Wierzejewska Maria

2002

Reactions in the SbF5/HF/PF3 system: a DFT and ab initio study.

Moc Jerzy

2001

Electron affinity of the monobromomethyl radical and vibrational spectrum of its anion: a combined coupled-cluster and density functional study.

Moc Jerzy, Panek Jarosław

2001

Molecular structures of iridium(III) complexes containing protonated (enH+) and non-protonated (en*) monodentately bound 1,2-ethanediamine: mer-[Ir(en)(enH)Cl3]+ and mer-[Ir(en)(en*)Cl3]. Comparative DFT and ab initio theoretical study.

Moc Jerzy, Wilgocki Michał

2001

Titanium chemistry.

Gordon M. S., Bode B. M., Webb S. P., Kudo T., Moc Jerzy, Fedorov D. G., Chung G.

2000

A theoretical study of the reaction of Ti+ with ethane.

Moc Jerzy, Fedorov D. G., Gordon M. S.

2000

Adsorption of multiple H2 molecules on Pd3 and Pd4 clusters. A density functional study.

Moc Jerzy, Musaev D. G., Morokuma K.

1999

An ab initio QCISD study of the periodic trends in structures and reactivities of the XH5- anions (X=Si, Ge, Sn, Pb).

Moc Jerzy

1999

On the kinetic stability of the SH3X species with X = F, Cl.

Moc Jerzy

1999

Theoretical study of the CH2Br, CHBr2 and CBr3 radicals .

Moc Jerzy

1997

Ab initio MO study on the periodic trends in structures and energies of hypervalent compounds: five-, six-, and seven-coordinated XF5, XH6-, XF6-, XH72- and XF72-species containing a group 15 central atom (where X is P, As, Sb, Bi).

Moc Jerzy, Morokuma K.

1997

Theoretical study of the interaction of Fe+ with silene.

Moc Jerzy, Gordon M. S.

1996

Isomers of the Si2CH4+ potential energy surface.

Moc Jerzy, Nguyen K. A., Gordon M. S.

1995

Ab initio molecular orbital study on the periodic trends in structures and energies of hypervalent compounds: Five - coordinated XH5 species containing a group 15 central atom (X = P, As, Sb and Bi).

Moc Jerzy, Morokuma K.

1994

Ab initio MO study on the periodic trends in structures and energies of hypervalent compounds: four-coordinated XH4- and XF4- anions containing a group 15 central atom (X= P, As, Sb, Bi).

Moc Jerzy, Morokuma K.

1993

Transition structures for H2 elimination from XH4 hypervalent species (X=S, Se and Te) : ab initio MO study.

Moc Jerzy, Dorigo A. E., Morokuma K.

1992

Ab initio calculation of the inversion barrier in the germyl radical.

Moc Jerzy, Rudziński Jerzy M., Ratajczak Henryk

1992

Comparative study of the structures and energies of the SiX3, GeX3 and SnX3 series of radicals (X=H,F,Cl).

Moc Jerzy, Rudziński Jerzy M., Ratajczak Henryk

1991

Ab initio study of the SiH5 species.

Moc Jerzy, Rudziński Jerzy M., Ratajczak Henryk

1990

Ab initio calculation of the inversion barrier in the trichloromethyl radical.

Moc Jerzy, Rudziński Jerzy M., Latajka Zdzisław, Ratajczak Henryk

1990

Ab initio study of the GeH5 species.

Moc Jerzy, Rudziński Jerzy M., Ratajczak Henryk

1989

Structures and energies of the lithiated silanes.

Moc Jerzy, Latajka Zdzisław, Rudziński Jerzy M., Ratajczak Henryk, Szczęśniak Maria M.