Jerzy Moc : rechercher sur Z-Library

Jerzy Moc, Andrea E. Dorigo, Keiji Morokuma

Journal:

Molecular Physics

Année:

2013

Langue:

english

Fichier:

PDF, 647 KB

english, 2013

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

Journal:

Année:

1993

Langue:

english

Fichier:

PDF, 609 KB

english, 1993

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

Journal:

Moc, Jerzy, Morokuma, Keiji

Année:

2008

Langue:

english

Fichier:

PDF, 770 KB

english, 2008

AB Initio Molecular Orbital Study on the Periodic Trends in Structures and Energies of Hypervalent Compounds: Five-Coordinated XH5 Species Containing a Group 5 Central Atom (X = P, As, Sb, and Bi)

Journal:

Journal of the American Chemical Society

Année:

1995

Langue:

english

Fichier:

PDF, 1.99 MB

english, 1995

The electron affinity of Al 13 H cluster: high level ab initio study

Journal:

Molecular Physics

Année:

2014

Langue:

english

Fichier:

PDF, 879 KB

english, 2014

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

International Journal of Quantum Chemistry

Journal:

Année:

1999

Langue:

english

Fichier:

PDF, 347 KB

english, 1999

Geometry and electronic structure of CBr3. Comparison with CF3 and CCl3

Jerzy Moc, Zdzisław Latajka, Henryk Ratajczak

Journal:

Année:

1986

Langue:

english

Fichier:

PDF, 305 KB

english, 1986

A theoretical study of the SiCl3 and GeCl3 radicals

Jerzy Moc, Zdzisz.xl, law Latajka, Henryk Ratajczak

Journal:

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

Année:

1987

Langue:

english

Fichier:

PDF, 590 KB

english, 1987

Ab initio calculation of the inversion barrier in the trichloromethyl radical

Journal:

Jerzy Moc, Jerzy M. Rudziński, Henryk Ratajczak

Année:

1990

Langue:

english

Fichier:

PDF, 404 KB

english, 1990

Ab initio study of the GeH5 species

Journal:

Jerzy Moc, John M. Simmie, Henry J. Curran

Année:

1990

Langue:

english

Fichier:

PDF, 397 KB

english, 1990

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

Journal:

Journal of Molecular Structure

Année:

2009

Langue:

english

Fichier:

PDF, 999 KB

english, 2009

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

Journal:

Jerzy Moc, Karolina Bober, Krzysztof Mierzwicki

Année:

2005

Langue:

english

Fichier:

PDF, 410 KB

english, 2005

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

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 1.30 MB

english, 2006

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

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 506 KB

english, 2004

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

Journal:

Jerzy Moc, Jaroslaw Panek

Année:

2005

Langue:

english

Fichier:

PDF, 352 KB

english, 2005

The hypervalent PF4H species dimer: A system with double blue-shifted P–H⋯F hydrogen bonding?

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 311 KB

english, 2006

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

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 359 KB

english, 2006

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

Journal:

Jerzy Moc, Jaroslaw Panek

Année:

2009

Langue:

english

Fichier:

PDF, 457 KB

english, 2009

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

Journal:

Année:

2001

Langue:

english

Fichier:

PDF, 144 KB

english, 2001

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

Journal:

Jerzy Moc, Keiji Morokuma

Année:

2002

Langue:

english

Fichier:

PDF, 369 KB

english, 2002

Ab initio MO study on the periodic trends in structures and energies of hypervalent compounds: five-, six-, and seven-coordinated XF5, XH−6, XF−6, XH2−7 and XF2−7 species containing a group 15 central atom (where X is P, As, Sb, Bi)

Journal:

Journal of Molecular Structure

Année:

1997

Langue:

english

Fichier:

PDF, 1.48 MB

english, 1997

A theoretical study of the reaction of Ti+with propane

Jerzy Moc, Mark S. Gordon

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2008

Langue:

english

Fichier:

PDF, 1.07 MB

english, 2008

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

Jerzy Moc, Karolina Bober, Jarosław Panek

Journal:

Journal of Molecular Modeling

Année:

2005

Langue:

english

Fichier:

PDF, 446 KB

english, 2005

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

Jerzy Moc, Jerzy M. Rudziński, Henryk Ratajczak

Journal:

Jerzy Moc, Maria Wierzejewska

Année:

1992

Langue:

english

Fichier:

PDF, 1.52 MB

english, 1992

Isomerization pathways of singlet Ga2H2: quantum-mechanical predictions

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 395 KB

english, 2003

Theoretical study of the CH2Br, CHBr2 and CBr3 radicals

Journal:

Année:

1999

Langue:

english

Fichier:

PDF, 162 KB

english, 1999

Does Al4H14—cluster anion exist? High-levelab initiostudy

Journal of Molecular Modeling

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 1.16 MB

english, 2012

Ab initio study of the SiH5 species

Jerzy Moc, Jerzy M. Rudziński, Henryk Ratajczak

Journal:

Année:

1991

Langue:

english

Fichier:

PDF, 510 KB

english, 1991

Ab initio correlated study of the Al13H− anion: Isomers, their kinetic stability and vertical detachment energies

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 811 KB

english, 2012

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

Journal:

Japanese Journal of Applied Physics

Année:

1999

Langue:

english

Fichier:

PDF, 250 KB

english, 1999

Monocrystalline 2-Adamantylamino-5-Nitropyridine (AANP) -- a Novel Organic Material for Laser Raman Converters in the Visible and Near-IR

Kaminskii, Alexander A., Kaino, Toshikuni, Taima, Tetsuya, Yokoo, Atsushi, Ueda, Ken-ichi, Takaichi, Kazunori, Hulliger, Jürg, Eichler, Hans J., Hanuza, Jerzy, Fernandez, Joaquin, Balda, Rolindes, Moc

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 86 KB

english, 2002

Electronic structure of the CF3 radical by the SW Xα method

Jerzy Moc, Zdzisław Latajka, Henryk Ratajczak

Journal:

Jerzy Moc, Zdzislaw Latajka, Henryk Ratajczak

Année:

1986

Langue:

english

Fichier:

PDF, 552 KB

english, 1986

Theoretical study of the geometry of GeH3 and electronic structure of SiH3 and GeH3

Journal:

Wierzejewska, Maria, Moc, Jerzy

Année:

1987

Langue:

english

Fichier:

PDF, 562 KB

english, 1987

Isomerization and Dissociation of CHNS: Quantum Mechanical Study

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 235 KB

english, 2003

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

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 1.61 MB

english, 2013

Zeolite-Supported Palladium Tetramer and Its Reactivity toward H 2 Molecules: Computational Studies

Moc, Jerzy, Musaev, Djamaladdin G., Morokuma, Keiji

Journal:

Szczepaniak, Marek, Moc, Jerzy

Année:

2008

Langue:

english

Fichier:

PDF, 3.90 MB

english, 2008

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

Journal:

Carbohydrate Research

Année:

2014

Langue:

english

Fichier:

PDF, 4.79 MB

english, 2014

Cyclic and Acyclic Fructose Conformers in the Gas Phase: A Large-Scale Second-Order Perturbation Theory Study

Szczepaniak, Marek, Moc, Jerzy

Journal:

Moc, Jerzy, Gordon, Mark S.

Année:

2014

Langue:

english

Fichier:

PDF, 3.27 MB

english, 2014

Theoretical Study of the Interaction of Fe + with Silene

Journal:

Organometallics

Année:

1997

Langue:

english

Fichier:

PDF, 219 KB

english, 1997

Dissociative Addition of Water to a Main Group 13 Metal Cluster: Computational Study of the Reaction of Gallium Dimer with H 2 O

Journal:

Moc, Jerzy, Morokuma, Keiji

Année:

2012

Langue:

english

Fichier:

PDF, 1.74 MB

english, 2012

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 = phosphorus, arsenic, antimony, bismuth)

Journal:

Inorganic Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 1.21 MB

english, 1994

Isomers on the Si 2 CH 4+ Potential Energy Surface

Moc, Jerzy, Nguyen, Kiet A., Gordon, Mark S.

Journal:

Organometallics

Année:

1996

Langue:

english

Fichier:

PDF, 223 KB

english, 1996

Adsorption of Multiple H 2 Molecules on Pd 3 and Pd 4 Clusters. A Density Functional Study

Moc, Jerzy, Musaev, Djamaladdin G., Morokuma, Keiji

Journal:

Moc, Jerzy, Simmie, John M.

Année:

2000

Langue:

english

Fichier:

PDF, 324 KB

english, 2000

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

Journal:

Moc, Jerzy, Musaev, Djamaladdin G., Morokuma, Keiji

Année:

2010

Langue:

english

Fichier:

PDF, 1.93 MB

english, 2010

Activation and Adsorption of Multiple H 2 Molecules on a Pd 5 Cluster: A Density Functional Study

Journal:

Moc, Jerzy, Latajka, Zdzis?aw, Rudzi?ski, Jerzy M., Ratajczak, Henryk, Szcze?niak, Maria M.

Année:

2003

Langue:

english

Fichier:

PDF, 421 KB

english, 2003

Structures and energies of the lithiated silanes

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1989

Langue:

english

Fichier:

PDF, 650 KB

english, 1989

A theoretical study of the reaction of Ti[sup +] with ethane

Moc, Jerzy, Fedorov, Dmitri G., Gordon, Mark S.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 531 KB

english, 2000

Tautomers of Gas-Phase Erythrose and Their Interconversion Reactions: Insights from High-Level ab Initio Study

Szczepaniak, Marek, Moc, Jerzy

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 9.17 MB

english, 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

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 3.87 MB

english, 2015

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