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1

Application of the localized representation for studying interaction energies

C. Kozmutza, E. Kapuy, E. M. Evleth, J. Pipek, L. Trézl

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 447 KB

english, 1996

2

Calculation of the interaction energy in a localized representation for a trimer (Ne3) system

C. Kozmutza, E. Kapuy, E.M. Evleth

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 559 KB

english, 1993

3

Two-Photon Capture Cross Sections of Pyrene and Benzpyrene from SCF[Single Bond]MO Calculations

Evleth, Earl M., Peticolas, Warner L.

Journal:

The Journal of Chemical Physics

Year:

1964

Language:

english

File:

PDF, 767 KB

english, 1964

4

The Ordre Des Medecins and the Jews in Vichy France, 1940-1944

Journal:

Year:

2006

Language:

english

File:

PDF, 155 KB

english, 2006

5

Critical analysis of electric field modeling: Formamide

François Colonna, Earl Evleth, János G. Ángyán

Journal:

Journal of Computational Chemistry

Year:

1992

Language:

english

File:

PDF, 1.09 MB

english, 1992

6

Ionic and biradical mechanisms in thermal and photo cis-trans isomerizations

Journal:

Chemical Physics Letters

Year:

1969

Language:

english

File:

PDF, 235 KB

english, 1969

7

Photophysical properties of indolizine and some azaindolizines

Dan A. Lerner, E.M. Evleth

Journal:

Chemical Physics Letters

Year:

1972

Language:

english

File:

PDF, 252 KB

english, 1972

8

CNDO CI calculations of the 1,2-dioxetane to two formaldehydes conversion

E.M. Evleth, G. Feler

Journal:

Chemical Physics Letters

Year:

1973

Language:

english

File:

PDF, 383 KB

english, 1973

9

Totally avoided surface crossings in amino radical-radical recombinations

Journal:

Chemical Physics Letters

Year:

1976

Language:

english

File:

PDF, 535 KB

english, 1976

10

Clarification of the concept of avoided crossings in the NH-bond-rupture surfaces of excited ammonia

E.M. Evleth, J.T. Gleghorn, E. Kassab

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 556 KB

english, 1981

11

Model calculation of the intrinsic barrier for proton transfer in a carbon acid

H.Z. Cao, M. Allavena, O. Tapia, E.M. Evleth

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 570 KB

english, 1983

12

Solvent effects on molecular rydberg states: the B 1Σu state of molecular hydrogen in helium

E.M. Evleth, J.T. Gleghorn

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 398 KB

english, 1983

13

Computation of the direct adiabatic channel for the relaxation of electronically excited C2 H5 radical to give H + C2 H4

E.M. Evleth, H.Z. Cao, E. Kassab, A. Sevin

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 499 KB

english, 1984

14

Some observations on the computed forms of the bond rupture surfaces in H2, CH4 and C2H6

E.M. Evleth, E. Kassab

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 582 KB

english, 1986

15

Theoretical characterization of the intrinsic barrier for cationic SN2 methyl transfer between oxygen centers

Z.D. Hamou-Tahra, E. Kassab, M. Allavena, E.M. Evleth

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 482 KB

english, 1988

16

Some theoretically based speculations on the structure of ammoniated NH5+

E. Kassab, J. Fouquet, E.M. Evleth

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 401 KB

english, 1988

17

Ab initio fitted charges for PO−3 and related XOn3 structures

E.M. Evleth, E. Kassab, F. Colonna, Y. Akacem, O. Ouamerli

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 470 KB

english, 1992

18

Conformationally invariant modeling of atomic charges

F. Colonna, E.M. Evleth

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 443 KB

english, 1993

19

Comparison of ab initio and AMSOL semiempirical free energies of solvation of third-row species

E.M. Evleth, Y. Akacem, M. Colvin

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 556 KB

english, 1994

20

A theoretical study of biphenylene in its ground and excited states

J.C. Rayez, J.J. Dannenberg, E. Kassab, E.M. Evleth

Journal:

Journal of Molecular Structure

Year:

1980

Language:

english

File:

PDF, 681 KB

english, 1980

21

Proton transfer in zeolites: a summary of recent ab initio calculations

M. Allavena, E. Kassab, E. Evleth

Journal:

Journal of Molecular Structure

Year:

1994

Language:

english

File:

PDF, 651 KB

english, 1994

22

Photophysical and photochemical properties of sterically hindered aryldiazonium salts

R.J. Cox, P. Bushnell, E.M. Evleth

Journal:

Tetrahedron Letters

Year:

1970

Language:

english

File:

PDF, 367 KB

english, 1970

23

Methodological traps encountered in theroretical treatments of the photoisomerization of triplet butadiene

Earl M. Evleth, R.A. Poirier

Journal:

Journal of Photochemistry

Year:

1985

Language:

english

File:

PDF, 1011 KB

english, 1985

24

Theoretical analysis of the cycloaddition of ethylene

E. Kassab, E.M. Evleth, J.J. Dannenberg, J.C. Rayez

Journal:

Chemical Physics

Year:

1980

Language:

english

File:

PDF, 1.07 MB

english, 1980

25

On the criteria for PI-electron delocalization in some cyclic conjugated systems

Earl M. Evleth Jr., Jerome A. Berson, Stanley L. Manatt

Journal:

Tetrahedron Letters

Year:

1964

Language:

english

File:

PDF, 321 KB

english, 1964

26

The electronic structure of (3,1,0)-bicyclohexatriene

Journal:

Tetrahedron Letters

Year:

1967

Language:

english

File:

PDF, 173 KB

english, 1967

27

Unimolecular reaction mechanisms involving C3H4, C4H4, and C6H6 hydrocarbon species

Carl F. Melius, James A. Miller, Earl M. Evleth

Journal:

Symposium (International) on Combustion:

Year:

1992

Language:

english

File:

PDF, 559 KB

english, 1992

28

Theoretical characterization of the thermodynamics of the photoisomerizations of ethylene and propylene

Earl M. Evleth, George R. De Maré, Heng Z. Cao, Guy J. Collin

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

1996

Language:

english

File:

PDF, 663 KB

english, 1996

29

A critical examination of H-bonding interactions calculated using the AM1 molecular orbital method

J. J. Dannenberg, E. M. Evleth

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 1.03 MB

english, 1992

30

Some additional clarifications on the concept of Rydbergization and avoided crossings

Earl M. Evleth, Emil Kassab

Journal:

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

Year:

1982

Language:

english

File:

PDF, 262 KB

english, 1982

31

Systematics of the electronic absorption spectra of fused 5–6 ring heterocyclics

Journal:

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

Year:

1970

Language:

english

File:

PDF, 550 KB

english, 1970

32

The electronic structures of pyridine-N-oxide and related compounds

Journal:

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

Year:

1968

Language:

english

File:

PDF, 604 KB

english, 1968

33

Model calculations of intermolecular interactions in the lowest energy rydberg state of ammonia

E. Kassab, J.T. Gleghorn, E.M. Evleth

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 348 KB

english, 1980

34

Interaction energy of formaldehyde with ammonia

C. Kozmutza, E.M. Evleth, E. Kapuy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 456 KB

english, 1991

35

Ab initio study of C-H bond breaking in olefins: Part I. General valence bond and multiconfigurational self-consistent field computations on2H4 → H2C = CH + H

George R. De Maré, Earl M. Evleth

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.03 MB

english, 1992

36

The application of localized representation in the calculation of interaction energy

C. Kozmutza, E. Kapuy, E.M. Evleth, E. Kassab

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 702 KB

english, 1995

37

Theoretical characterization of the triply H-bonded complex formed from HSO4− and H2SO4

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 679 KB

english, 1994

38

Theoretical study of solvent effect on intramolecular proton transfer of glycine

E. Kassab, J. Langlet, E. Evleth, Y. Akacem

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 363 KB

english, 2000

39

Ab initio SCF GIAO/NMR study of 1H and 13C NMR spectra of furan-2-carboxaldehyde isomers

P.J. Ortiz, E.M. Evleth, L.A. Montero

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 558 KB

english, 1998

40

THEORETICAL ANALYSIS OF THE PHOTOPHYSICAL PROPERTIES OF ε-ADENINE AND THE RNAphe Y-BASE

E. M. Evleth, D. A. Lerner

Journal:

Photochemistry and Photobiology

Year:

1977

Language:

english

File:

PDF, 500 KB

english, 1977

41

A theoretical analysis of the relative roles of ground and excited states in the bond rupture and hydrogen migration pathways in ethyl and vinyl radicals

A. Sevin, H.T. Yu, E.M. Evleth

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1983

Language:

english

File:

PDF, 1009 KB

english, 1983

42

Substituent effect on the sudden polarization in simply substituted ethylenes

P. Karafiloglou, E.M. Evleth

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1983

Language:

english

File:

PDF, 865 KB

english, 1983

43

p-Phenylenediphosphine and Related Compounds 1,2

Evleth, Earl M., Freeman, LeVern D., Wagner, Ross I.

Journal:

Journal of Organic Chemistry

Year:

1962

Language:

english

File:

PDF, 841 KB

english, 1962

44

Theoretical analysis of the photophysical properties of indole, the indolyl radical, and the indole radical cation

Evleth, E. M., Chalvet, O., Bamiere, P.

Journal:

Journal of Physical Chemistry

Year:

1977

Language:

english

File:

PDF, 722 KB

english, 1977

45

Theoretical analysis of proton transfers in symmetric and asymmetric systems

Cao, H. Z., Allavena, M., Tapia, O., Evleth, E. M.

Journal:

Journal of Physical Chemistry

Year:

1985

Language:

english

File:

PDF, 1.46 MB

english, 1985

46

Nitrogen Analogs of Sesquifulvalene. I. Synthesis and Properties 1a,2

Berson, Jerome A., Evleth, Earl M., Hamlet, Zacharias

Journal:

Journal of the American Chemical Society

Year:

1965

Language:

english

File:

PDF, 1.69 MB

english, 1965

47

Ground- and excited-state correlations in bond rupture reactions

Evleth, E. M., Kassab, E.

Journal:

Journal of the American Chemical Society

Year:

1978

Language:

english

File:

PDF, 683 KB

english, 1978

48

.pi. vs. .sigma. Structures in imidazyl and related heteroraticals

Evleth, E. M., Horowitz, P. M., Lee, T. S.

Journal:

Journal of the American Chemical Society

Year:

1973

Language:

english

File:

PDF, 899 KB

english, 1973

49

Electronic structures of the dihydronicotinamides and related materials

Evleth, Earl M.

Journal:

Journal of the American Chemical Society

Year:

1967

Language:

english

File:

PDF, 1.03 MB

english, 1967

50

Ground and excited state correlations in the rupture of oxygen-oxygen bonds in peroxides

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 418 KB

english, 1976