Elise Kochanski: search on Z-Library

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1

Ab initio calculations on the H 4 van der Waals dimer: perturbation dispersion energy versus CI treatment

Jaszuński, Michał, Kochanski, Elise, Siegbahn, Per

Journal:

Molecular Physics

Year:

1977

Language:

english

File:

PDF, 487 KB

english, 1977

2

Ab initio intermolecular energies between Li+ and H2 near the van der waals minimum: comparison between a perturbative procedure and an SCF supermolecule treatment

Elise Kochanski

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 717 KB

english, 1974

3

Dispersion energy between two neon atoms from an ab initio perturbative procedure

Elise Kochanski

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 300 KB

english, 1974

4

Dispersion energy in rare gas dimers from an ab initio perturbative procedure: Ne + Ne, Ar + Ar

Elise Kochanski

Journal:

Chemical Physics Letters

Year:

1975

Language:

english

File:

PDF, 540 KB

english, 1975

5

Use of some predominant intermolecular (or interatomic) energy contributions to characterize van der waals molecules. Ab initio calculations on two neon atoms

Josette Prissette, Elise Kochanski

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 475 KB

english, 1977

6

Electric properties of the oxonium ion in its ground and two lowest excited states

Stéphane Klein, Elise Kochanski, Alain Strich

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 674 KB

english, 1996

7

Some problems with the accuracy in ab initio calculations of the static dipole polarizability components: example of the OH− ion

Gaétan Weck, Anne Milet, Robert Moszynski, Elise Kochanski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 125 KB

english, 2002

8

Description of the dispersion term between two molecules and two atoms from an ab initio perturbative procedure: H2 + H2 and Ne + Ne

Elise Kochanski

Journal:

International Journal of Quantum Chemistry

Year:

1974

Language:

english

File:

PDF, 363 KB

english, 1974

9

Ab initioSCF-CI studies of the intermolecular interaction between two hydrogen molecules near the Van der Waals minimum

Elise Kochanski, Björn Roos, Per Siegbahn, Melvyn H. Wood

Journal:

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

Year:

1973

Language:

english

File:

PDF, 475 KB

english, 1973

10

Fast approximation of the first-order intermolecular interaction energy: ab initio calculations using biorthogonal orbitals

Thierry Visentin, Christine Cézard, Gaétan Weck, Elise Kochanski, Lilyane Padel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 223 KB

english, 2001

11

The OH−(H2O)2 system: efficiency of ab initio and DFT calculations for two- and three-body interactions

Naima Turki, Anne Milet, Ourida Ouamerali, Robert Moszynski, Elise Kochanski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 189 KB

english, 2002

12

Intermolecular interactions of dichloromethane with Pd(IV) organometallic compounds: can we use small basis sets in ab initio MP2 and DFT calculations?

Thierry Visentin, Elise Kochanski, Alain Dedieu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 957 KB

english, 1998

13

Alternative algorithms for optimizing an ellipsoidal cavity in self-consistent reaction field calculations. Example of an organometallic complex

Thierry Visentin, Alain Dedieu, Elise Kochanski, Lilyane Padel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 281 KB

english, 1999

14

Electric properties of the water molecule in1A1,1B1, and3B1electronic states: Refined CASSCF and CASPT2 calculations

Stephane Klein, Elise Kochanski, Alain Strich, Andrzej J. Sadlej

Journal:

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

Year:

1996

Language:

english

File:

PDF, 1.13 MB

english, 1996

15

Interaction of Dichloromethane with Palladium Complexes: A Comparative Symmetry-Adapted Perturbation Theory, Supermolecule, and Self-Consistent Reaction Field Study

Visentin, Thierry, Kochanski, Elise, Moszynski, Robert, Dedieu, Alain

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 80 KB

english, 2001

16

Ab initio SCF study of the ethylene + chlorine reaction

Jaszunski, Michal, Kochanski, Elise

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 641 KB

english, 1977

17

Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH - (H 2 O) System and Electric Dipole Properties of the Subsystems

Weck, Gaétan, Milet, Anne, Moszynski, Robert, Kochanski, Elise

Journal:

Journal of Physical Chemistry A

Year:

2003

File:

PDF, 5 KB

2003

18

CASSCF/CASPT2 Studies of the Lowest States of H 5 O 2+

Klein, Stéphane, Kochanski, Elise, Strich, Alain, Sadlej, Andrzej J.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 249 KB

english, 1997

19

Interaction of Dichloromethane with the Coordination Sphere of Palladium Complexes: Toward a First Solvation Shell Model

Visentin, Thierry, Kochanski, Elise, Moszynski, Robert, Dedieu, Alain

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 90 KB

english, 2001

20

Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH - (H 2 O) System and Electric Dipole Properties of the Subsystems

Weck, Gaétan, Milet, Anne, Moszynski, Robert, Kochanski, Elise

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 158 KB

english, 2002

21

Intermolecular interaction from biorthogonal orbitals: new developments

Weck *, Gaétan, Kochanski, Elise, Gouyet, Jean-François

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 485 KB

english, 2005

22

Theoretical study of the OH[sup −](H[sub 2]O)[sub 2] system: Nature and importance of three-body interactions

Turki, Naima, Milet, Anne, Rahmouni, Ali, Ouamerali, Ourida, Moszynski, Robert, Kochanski, Elise, Wormer, Paul E. S.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 475 KB

english, 1998

23

Anisotropic intermolecular interactions in van der Waals and hydrogen-bonded complexes: What can we get from density functional calculations?

Milet, Anne, Korona, Tatiana, Moszynski, Robert, Kochanski, Elise

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 347 KB

english, 1999

24

Theoretical and experimental studies of the system Ca+(H2O)n for n=1 to 10

Kochanski, Elise, Constantin, Emilia

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 620 KB

english, 1987

25

Evaluation of the intermolecular energy between two hydrogen molecules near the van der Waals minimum, from a perturbative procedure

Kochanski, Elise

Journal:

The Journal of Chemical Physics

Year:

1973

Language:

english

File:

PDF, 712 KB

english, 1973

26

Ab initio studies of the intermolecular interactions between two hydrogen molecules near the van der Waals minimum from a perturbation procedure using biorthogonal orbitals

Kochanski, Elise, Gouyet, Jean François

Journal:

Molecular Physics

Year:

1975

Language:

english

File:

PDF, 476 KB

english, 1975

27

Analysis of accuracy in ab initio calculations of the static dipole polarizability components. Examples of the water molecule and hydroxide ion

Weck, GaÃ©tan, Milet, Anne, Moszynski, Robert, Kochanski, Elise

Journal:

Journal of Computational Methods in Sciences and Engineering

Year:

2004

File:

PDF, 120 KB

2004