Volume 151; Issue none

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Journal of Molecular Structure: THEOCHEM
Volume 151; Issue none

Journal of Molecular Structure: THEOCHEM

Volume 151; Issue none

1

Molecular symmetry group, selection rules and vibration-rotation band envelopes of molecules with planar frame and C3v type free internal rotation

Krishna Mitra, Pradip N. Ghosh

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 803 KB

english, 1987

2

The meta photocycloaddition of benzene to ethylene semi-empirical calculations

J.A. Van Der Hart, J.J.C. Mulder, J. Cornelisse

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 539 KB

english, 1987

3

An ab initio study of bicyclo[3.3.1]nonane

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 251 KB

english, 1987

4

Calculated dipole moments for monosubstituted benzenes

Stephen Marriott, Tony Silvestro, Ronald D. Topsom, Charles W. Bock

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 256 KB

english, 1987

5

A study of bonding effect between the metal—metal in the transition metal cluster

Li Junqian, Cheng Wendan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 545 KB

english, 1987

6

Theoretical force fields and vibrational spectra of 4H-pyran-4-one by CNDO/2 and MINDO/3 force methods

Árpád Somogyi, Pál Császár, Zoltán Dinya, Attila G. Császár

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 594 KB

english, 1987

7

Gauge-dependent ket calculation of the magnetic properties of molecules: Part I. Method and application to H2, H2O and CO

J.P. Flament, H.P. Gervais, M. Rerat

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 1.18 MB

english, 1987

8

Topological effect on MO energies: Part 14. Topological MO-effect in intramolecularly coupled polymethines

Siegfried Dähne, Ante Graovac, Oskar E. Polansky

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 511 KB

english, 1987

9

A conformational study of (+)-car-3-ene: fully optimized STO-3G structures

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 539 KB

english, 1987

10

Studies on membrane hydration.: Part I. Monte Carlo simulation of the cholesterol—water interface

A.R. Engelmann, C.Medina Llanos, P.G. Nyholm, O. Tapia, I. Pascher

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 1.29 MB

english, 1987

11

Magneto-optic rotatory dispersion — studies of some substituted benzenes by a new dispersion relation

V.R. Murthy, R.Jeevan Kumar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 232 KB

english, 1987

12

Gaseous [C3H4O]+. radical cations: Expected structures

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 320 KB

english, 1987

13

Temperature-dependent fermi resonance studies and lineshape simulation by random perturbation model

Sib Sankar Bala, Prabhat K. Panja, Pradip N. Ghosh

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 738 KB

english, 1987

14

Structures, relative stabilities and barriers to internal rotation of isomeric monothioformic acids

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 481 KB

english, 1987

15

An ab initio study with counterpoise correction of ethylene dimer- and trimer-cations

A.K. Chandra, K. Bhanuprakash

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 453 KB

english, 1987

16

Validity of Franck—Condon analysis procedures for deduction of excited state and ionic geometries I. The X2Π and A2Σ+ states of N2O

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 1.02 MB

english, 1987

17

Validity of Franck—Condon analysis procedures for deduction of excited-state and ionic geometries: Part II. The X2B1 and A2A1 states of hydrogen oxide and hydrogen sulphur

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 1.12 MB

english, 1987

18

13C NMR Chemical shifts and electronic structure of cis and trans polycetylenes as studied by tight-binding theory within the INDO/S framework

Takeshi Yamanobe, Isao Ando, Graham A. Webb

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 705 KB

english, 1987

19

S2N2 and S42+: Some further valence bond studies

Richard D. Harcourt, Frances L. Skrezenek

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 730 KB

english, 1987

20

Finite field calculations of molecular polarizability and hyperpolarizabilities for organic π-electron systems

G.R.J. Williams

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 489 KB

english, 1987

21

Theoretical study of the coordination effect: The CN bond stretch force constants of HCNBF3 and HCNBCl3

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 242 KB

english, 1987

22

Bond orders, valence indices and oxidation numbers of some isomeric chlorobenzenes

L.S. Yadav, O.P. Singh, P.N.S. Yadav, J.S. Yadav

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 425 KB

english, 1987

23

Geometry of molecules: Part 8. Interatomic distances, bond angles and hybridization in some basketanes by the IMO method

K. Kovačević, Z.B. Maksić, D.L.J. Vučković, L.J. Vujisić

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 726 KB

english, 1987

24

The MCS model of chemical initiation of cancer: ppp calculations on methylated and N-heteroaromatic polycycles

László von Szentpály, Cyril Párkányi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 959 KB

english, 1987

25

A theoretical reinvestigation of the nucleic bases adenine, guanine, cytosine, thymine and uracil using AM1

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 472 KB

english, 1987

26

Trigonal benzenoid hydrocarbons

S.J. Cyvin, B.N. Cyvin, J. Brunvoll

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 723 KB

english, 1987

27

Redox properties of antitumour anthracyclines as predicted from ab initio calculations and electrochemical experiments

Graziella Ranghino, Camillo Tosi, Vincenzo Malatesta, Nereo Sacchi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 652 KB

english, 1987

28

Theoretical study of the mechanism of the cycloaddition of acetylene to α-pyrone: Asynchronism and substituent effects

Elisheva Goldstein, Adam Kallel, Philip S. Beauchamp

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 579 KB

english, 1987

29

A theoretical investigation of the nuclear and electronic structure of some XYHn(q) small molecules and ions

M. Sana, G. Leroy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 957 KB

english, 1987

30

Heats of formation of some small molecules and radicals

M. Sana, G. Leroy, D. Peeters, E. Younang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 386 KB

english, 1987

31

Calcul d'une vibration des radicaux fluoro-2 vinyles cis et trans

Christian Coulombeau, Henri Faucher

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

File:

PDF, 575 KB

1987

32

Scaled quantum mechanical (SQM) force field and vibrational assignment for hexatriene

Géza Fogarasi, Péter G. Szalay, Phillip P. Liescheski, James E. Boggs, Péter Pulay

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 948 KB

english, 1987

33

The molecular structure of substituted cyclopentadienyl cations

Jürgen Fabian, Achim Mehlhorn, Nikolay Tyutyulkov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 546 KB

english, 1987

34

The structure of the ammonia—boryl radical (BH2NH3), an inorganic analogue of the ethyl radical. A non empirical study

Nino Russo, Robert Subra, Marirosa Toscano, Vincenzo Barone

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 423 KB

english, 1987

35

An ab initio study of the tautomeric equilibria and structure of 2,5-dimercapto-1,3,4-thiadiazole

S. Millefiori, A. Millefiori

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 265 KB

english, 1987

36

Theoretical conformational analysis and antalgic activity of a new triazinic derivative: Dizatrifone and related compounds

Roger Lahana, François Crasnier, Jean-François Labarre, Henri Cousse, Guy Pitet, Jean-François Patoiseau

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 309 KB

english, 1987

37

Nonlinear surprisal for product vibrational state distribution for the the reaction Li + FH → LiF + H

K. Raghavan, N. Sathyamurthy, R.D. Levine

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 257 KB

english, 1987

38

Conceptional quantum chemistry, models and applications. : Part 1, Croat. Chem. Acta, 57 (1984) 765–1229; Part 2, Croat. Chem. Acta, 57 (1984) 1231–1679.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 75 KB

english, 1987

39

The chemical physics of solvation. Part A. Theory of solvation : edited by R. R. Dogonadze, E. Kálmán, A. A. Kornyshev and J. Ulstrup, Elsevier, Amsterdam, 1985, pp xxviii + 556, price Dfl. 325.00

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 75 KB

english, 1987

40

Ab initio molecular orbital theory : by Warren J. Mehre, Leo Radom, Paul v. R. Schleyer and John A. Pople, J. Wiley, Chichester U.K., 1986, pp. 548, price £81.80.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 83 KB

english, 1987

41

The theory of chemical reaction dynamics : edited by D. C. Clary, D. Reidel, Dordrecht, 1986, pp. 418, price Dfl. 165.00

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 75 KB

english, 1987

42

Geometrical derivatives of energy surfaces and molecular properties : edited by Poul Jørgensen and Jack Simons, D. Reidel, NATO-ASI Series C, Vol 166, 1985, pp. 341, price Dfl. 140.00.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 75 KB

english, 1987

43

Contemporary theory of chemical isomerism : by Zdenek Slanina (translated by Madeleine Sťulíková), Reidel/Academia, Dordrecht, 1986, 254 pp. price Dfl. 135.00

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 46 KB

english, 1987

44

Author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 32 KB

english, 1987

45

Subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 143 KB

english, 1987

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