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Volume 33; Issue 3
Main
Israel Journal of Chemistry
Volume 33; Issue 3
Israel Journal of Chemistry
Volume 33; Issue 3
1
Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6-31G* and MP2/6-31G* Harmonic Frequencies
Pople, John A.
,
Scott, Anthony P.
,
Wong, Ming Wah
,
Radom, Leo
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 568 KB
Your tags:
english, 1993
2
Analytic Second Derivatives of the Potential Energy Surface
Handy, Nicholas C.
,
Tozer, David J.
,
Laming, Gregory J.
,
Murray, Christopher W.
,
Amos, Roger D.
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 1.17 MB
Your tags:
english, 1993
3
John A. Pople - Computational Chemistry Pioneer
Schaefer, Henry F.
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 420 KB
Your tags:
english, 1993
4
Barrier Widths and Tunneling in the Four-Centered Syn Elimination of H-X from Ethyl-X. The Role of Transition State Asymmetry
Wolfe, Saul
,
Kim, Chan-Kyung
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 722 KB
Your tags:
english, 1993
5
A GAUSSIAN-1 Type Ab Initio MO Study of the [CH 2 NO] + Potential Energy Surface. Theoretical Support for the Existence of Three Experimentally Distinguishable Isomers in the Gas Phase
Hrušák, Jan
,
Holthausen, Max C.
,
Goldberg, Norman
,
Iraqi, Muhammad
,
Koch, Wolfram
,
Schwarz, Helmut
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 724 KB
Your tags:
english, 1993
6
Modelling Photochemical Reactivity of Organic Systems - A New Challenge to Quantum Computational Chemistry
Bernardi, Fernando
,
Olivucci, Massimo
,
Robb, Michael
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 1.15 MB
Your tags:
english, 1993
7
Transition Structures of the Electrocyclic Reactions of cis,cis,cis -1,3,5-Cyclooctatriene
Thomas, Bert E.
,
Evanseck, Jeffrey D.
,
Houk, Kendall N.
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 517 KB
Your tags:
english, 1993
8
Ab Initio Molecular Orbital Study of Electronic and Geometrical Structures of MCH 2+ Complex and its Reactivity with H 2 , Where M = Co, Rh, and Ir
Musaev, Djamaladdin G.
,
Morokuma, Keiji
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 917 KB
Your tags:
english, 1993
9
Some Perspectives on Quantum Calculations
Davidson, Ernest R.
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 830 KB
Your tags:
english, 1993
10
Ethynylvinylidene
Collins, Charlene L.
,
Hu, Ching-Han
,
Yamaguchi, Yukio
,
Schaefer, Henry F.
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 397 KB
Your tags:
english, 1993
11
Foreword by the Guest Editors
Apeloig, Yitzhak
,
Shaik, Sason
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 46 KB
Your tags:
english, 1993
12
Urea: Potential Functions, log P , and Free Energy of Hydration
Duffy, Erin M.
,
Severance, Daniel L.
,
Jorgensen, William L.
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 613 KB
Your tags:
english, 1993
13
The Lowest Singlet and Triplet States of o -Benzyne: Spin-Coupled Interpretation of the Electronic Structure at CAS SCF Equilibrium Geometries
Karadakov, Peter B.
,
Gerratt, Joseph
,
Raos, Guido
,
Cooper, David L.
,
Raimondi, Mario
Journal:
Israel Journal of Chemistry
Year:
1993
Language:
english
File:
PDF, 1.04 MB
Your tags:
english, 1993
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