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1

Nine questions on energy decomposition analysis

Andrés, Juan, Ayers, Paul W., Boto, Roberto A., Carbó-Dorca, Ramon, Chermette, Henry, Cioslowski, Jerzy, Contreras-García, Julia, Cooper, David L., Frenking, Gernot, Gatti, Carlo, Heidar-Zadeh, Farnaz

Journal:

Journal of Computational Chemistry

Année:

2019

Langue:

english

Fichier:

PDF, 2.97 MB

english, 2019

2

Computer enumeration of polyhexes using the compact naming approach

Journal:

Journal of Computational Chemistry

Année:

1987

Langue:

english

Fichier:

PDF, 651 KB

english, 1987

3

Properties of atoms in molecules from valence-electron densities augmented with core-electron contributions

Jerzy Cioslowski, Pawel Piskorz

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 345 KB

english, 1996

4

Ionization potentials from the extended Koopmans’ theorem applied to density matrix functional theory

Katarzyna Pernal, Jerzy Cioslowski

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 134 KB

english, 2005

5

The functional derivatives of the Rayleigh's quotient—concept and applications

Journal:

International Journal of Quantum Chemistry

Année:

1987

Langue:

english

Fichier:

PDF, 278 KB

english, 1987

6

Partitioning of the orbital overlap matrix and the localization criteria

Journal:

Journal of Mathematical Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 595 KB

english, 1991

7

Ionization potentials and electron affinities from the extended Koopmans’ theorem applied to energy-derivative density matrices: The EKTMPn and EKTQCISD methods

Cioslowski, Jerzy, Piskorz, Pawel, Liu, Guanghua

Journal:

The Journal of Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 373 KB

english, 1997

8

Properties of harmonium atoms from FCI calculations: Calibration and benchmarks for the ground state of the two-electron species

Matito, Eduard, Cioslowski, Jerzy, Vyboishchikov, Sergei F.

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 585 KB

english, 2010

9

Energetics of the Homolytic C−H and C−Cl Bond Cleavages in Polychlorobenzenes: The Role of Electronic and Steric Effects

Cioslowski, Jerzy, Liu, Guanghua, Moncrieff, David

Journal:

Journal of Physical Chemistry A

Année:

1997

Langue:

english

Fichier:

PDF, 103 KB

english, 1997

10

Why does the Aitken extrapolation often help to attain convergence in self-consistent field calculations?

Journal:

The Journal of Chemical Physics

Année:

1988

Langue:

english

Fichier:

PDF, 364 KB

english, 1988

11

The three-electron harmonium atom: The lowest-energy doublet and quadruplet states

Cioslowski, Jerzy, Strasburger, Krzysztof, Matito, Eduard

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 613 KB

english, 2012

12

Upper Bounds for the Total π-Electron Energy of Benzenoid Hydrocarbons and Their Relations

Ciosłowski, J., Gutman, I.

Journal:

Zeitschrift für Naturforschung A

Année:

1986

Langue:

english

Fichier:

PDF, 3.76 MB

english, 1986

13

Simpler is often better: Computational efficiency of explicitly correlated two-electron basis sets generated by the regularized Krylov sequences of Nakatsuji

Cioslowski, Jerzy, Pra̧tnicki, Filip

Journal:

The Journal of Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 356 KB

english, 2018

14

Universalities among natural orbitals and occupation numbers pertaining to ground states of two electrons in central potentials

Cioslowski, Jerzy, Prątnicki, Filip

Journal:

The Journal of Chemical Physics

Année:

2019

Langue:

english

Fichier:

PDF, 3.24 MB

english, 2019

15

Universalities among natural orbitals and occupation numbers pertaining to ground states of two electrons in central potentials

Cioslowski, Jerzy, Prątnicki, Filip

Journal:

The Journal of Chemical Physics

Année:

2019

Fichier:

PDF, 3.24 MB

2019

16

Transannular interactions in S82+ and Se82+: Reality or artifact?

Jerzy Cioslowski, Xiang Gao

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 168 KB

english, 1997

17

Systematic analysis of substituent effects. II. Charges and energies of atoms in fluorochloroethanes

Jerzy Cioslowski, Tereza Varnali

Journal:

International Journal of Quantum Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 302 KB

english, 1999

18

The Role of Ate Complexes in Halogen(Metalloid)–Metal Exchange Reactions: A Theoretical Study

Gernot Boche, Michael Schimeczek, Jerzy Cioslowski, Pawel Piskorz

Journal:

European Journal of Organic Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 396 KB

english, 1998

19

Konformationsgesteuerte Lewis-Acidität von Amidinium-Ionen und ihre Bedeutung für die Redoxreaktionen der Thauerschen metallfreien Hydrogenase – eine theoretische Studie

Prof. Jerzy Cioslowski, Prof. Dr. Gernot Boche

Journal:

Angewandte Chemie

Année:

1997

Langue:

german

Fichier:

PDF, 388 KB

german, 1997

20

Geometry-Tunable Lewis Acidity of Amidinium Cations and Its Relevance to Redox Reactions of the Thauer Metal-Free Hydrogenase: A Theoretical Study

Prof. Jerzy Cioslowski, Prof. Dr. Gernot Boche

Journal:

Angewandte Chemie International Edition

Année:

1997

Langue:

english

Fichier:

PDF, 371 KB

english, 1997

21

ChemInform Abstract: Thermally Induced Cyclodehydrogenation of Biaryls: A Simple Radical Reaction or a Sequence of Rearrangements?

J. CIOSLOWSKI, P. PISKORZ, D. MONCRIEFF

Journal:

Année:

1998

Fichier:

PDF, 26 KB

1998

22

ChemInform Abstract: The Role of Ate Complexes in Halogen(Metalloid)—Metal Exchange Reactions: A Theoretical Study.

G. BOCHE, M. SCHIMECZEK, J. CIOSLOWSKI, P. PISKORZ

Journal:

Année:

1998

Fichier:

PDF, 25 KB

1998

23

ChemInform Abstract: Conformations and Thermodynamic Properties of Sulfur Homocycles. Part 1. The S5, S6, S7, and S8 Molecules.

Jerzy Cioslowski, Agnieszka Szarecka, David Moncrieff

Journal:

Année:

2001

Fichier:

PDF, 32 KB

2001

24

First-principles conformational analysis of the C36H36 spheriphane, a prototype hydrocarbon host cage

Jerzy Cioslowski, Agnieszka Szarecka

Journal:

Journal of Computational Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 200 KB

english, 2001

25

Bulk properties from finite cluster calculations. VIII. Benchmark calculations of the efficiency of extrapolation methods for the HF and MP2 energies of polyacenes

Jerzy Cioslowski, Ernst Joachim Weniger

Journal:

Journal of Computational Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 1.40 MB

english, 1993

26

An efficient approach to calculation of zero-flux atomic surfaces and generation of atomic integration data

Boris B. Stefanov, Jerzy Cioslowski

Journal:

Journal of Computational Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 778 KB

english, 1995

27

Decomposition of the total π-electron energy of polycyclic hydrocarbons into benzene ring increments

Journal:

Chemical Physics Letters

Année:

1985

Langue:

english

Fichier:

PDF, 186 KB

english, 1985

28

Connected moments expansion calculations of the correlation energy in small molecules

J. Cioslowski, M. Kertesz, P.R. Surjan, R.A. Poirier

Journal:

Chemical Physics Letters

Année:

1987

Langue:

english

Fichier:

PDF, 339 KB

english, 1987

29

Steepest descent perturbation theory for a non-linear schrödinger equation describing the solvent-molecule interaction

Journal:

Chemical Physics Letters

Année:

1987

Langue:

english

Fichier:

PDF, 365 KB

english, 1987

30

The connected moments expansion for the zero-point energy of coupled anharmonic oscillators

Journal:

Chemical Physics Letters

Année:

1987

Langue:

english

Fichier:

PDF, 254 KB

english, 1987

31

Graph theoretical approach to the topological spin hamiltonian applied to conjugated molecules

Journal:

Chemical Physics Letters

Année:

1987

Langue:

english

Fichier:

PDF, 349 KB

english, 1987

32

On extracting the bulk properties from results of small cluster calculations

Journal:

Chemical Physics Letters

Année:

1988

Langue:

english

Fichier:

PDF, 372 KB

english, 1988

33

Unusual bonding in the 1,1,1-triamino-2,2,2-tricyanoethane molecule

Jerzy Cioslowski, Stacey T. Mixon

Journal:

Chemical Physics Letters

Année:

1990

Langue:

english

Fichier:

PDF, 294 KB

english, 1990

34

Electronic structures of the icosahedral C60H60 and C60F60 molecules

Jerzy Cioslowski

Journal:

Chemical Physics Letters

Année:

1991

Langue:

english

Fichier:

PDF, 411 KB

english, 1991

35

An efficient evaluation of atomic properties using a vectorized numerical integration with dynamic thresholding

Jerzy Cioslowski

Journal:

Chemical Physics Letters

Année:

1992

Langue:

english

Fichier:

PDF, 488 KB

english, 1992

36

Accuracy of the first-order density matrices calculated with approximate coupled-cluster methods including connected triple excitations

Jerzy Cioslowski, John D. Watts

Journal:

Chemical Physics Letters

Année:

1992

Langue:

english

Fichier:

PDF, 595 KB

english, 1992

37

Rapid evaluation of atomic properties with mixed analytical/numerical integration

Jerzy Cioslowski, Asiri Nanayakkara, Matt Challacombe

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 490 KB

english, 1993

38

Heats of formation of higher fullerenes from ab initio Hartree—Fock and correlation energy functional calculations

Jerzy Cioslowski

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 374 KB

english, 1993

39

A basis set convergence study of conventional and HSF electron densities in the Li2 molecule

Matt Challacombe, Jerzy Cioslowski

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 407 KB

english, 1994

40

Nuclear cusps in the HSF electron density

Jerzy Cioslowski, Matt Challacombe

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 219 KB

english, 1994

41

Endohedral magnetic shielding in fullerenes. A GIAO CPHF study

Jerzy Cioslowski

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 325 KB

english, 1994

42

Electronic structures, geometries, and energetics of highly charged cations of the C60 fullerene

Jerzy Cioslowski, Serguei Patchkovskii, Walter Thiel

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 347 KB

english, 1996

43

Symmetry handling in calculations of properties of atoms in molecules

Jerzy Cioslowski, Boris B. Stefanov

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 302 KB

english, 1996

44

Principles of AB initio SCF calculations with minimal storage requirements

Journal:

Computer Physics Communications

Année:

1989

Langue:

english

Fichier:

PDF, 440 KB

english, 1989

45

An Algorithm to generate the compact name of benzenoid hydrocarbons

J. Ciosłowski, A.M. Turek

Journal:

Computers & Chemistry

Année:

1985

Langue:

english

Fichier:

PDF, 674 KB

english, 1985

46

Large order perturbation theory and summation methods in quantum mechanics : by G. A. Arteca, F. M. Fernández and E. A. Castro. Springer, New York; 1990. ISBN 0-387-52847-4. 638 pp. + index and contents.

Jerzy Cioslowski

Journal:

Computers & Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 158 KB

english, 1991

47

Ab initio electronic structure calculations on highly charged cations of the C60 cluster

Jerzy Cioslowski

Journal:

International Journal of Mass Spectrometry and Ion Processes

Année:

1994

Langue:

english

Fichier:

PDF, 391 KB

english, 1994

48

RhoScope: A highly portable computer program for visualization of the zero-flux atomic surfaces

Asiri Nanayakkara, Jerzy Cioslowski

Journal:

Journal of Molecular Graphics

Année:

1994

Langue:

english

Fichier:

PDF, 442 KB

english, 1994

49

The three-dimensional electron gas at the weak-correlation limit: how peculiarities of the momentum distribution and the static structure factor give rise to logarithmic non-analyticities in the kinetic and potential correlation energies

P. Ziesche, J. Cioslowski

Journal:

Physica A: Statistical Mechanics and its Applications

Année:

2005

Langue:

english

Fichier:

PDF, 235 KB

english, 2005

50

A benchmark electronic structure study of the Wellington elimination

Jerzy Cioslowski, David Moncrieff

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 81 KB

english, 2005