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Record 1 of 58 |
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Author(s): Vazquez, S; Camps, P |
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Title: Chemistry of pyramidalized alkenes |
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Source: TETRAHEDRON, 61 (22): 5147-5208 MAY 30 2005 |
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Record 2 of 58 |
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Author(s): Herrebout, WA; Gatin, A; Everaert, GP;
Fishman, AI; van der Veken, BJ |
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Title: A cryosolution infrared and ab initio study
of the van der Waals complexes of cyclopentene with hydrogen chloride and
boron trifluoride |
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Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 61 (7): 1431-1444 MAY 2005 |
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Record 3 of 58 |
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Author(s): Schuurman, MS; Allen, WD; Schleyer, PV;
Schaefer, HF |
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Title: The highly anharmonic BH5 potential energy
surface characterized in the ab initio limit |
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Source: JOURNAL OF CHEMICAL PHYSICS, 122 (10): Art.
No. 104302 MAR 8 2005 |
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Record 4 of 58 |
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Author(s): Baldacci, A; Stoppa, P; Charmet, AP;
Scaranto, J; Gambi, A |
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Title: Experimental and theoretical studies of the
vibrational spectra of cis-1-bromo-2-fluoroethene |
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Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 60 (8-9): 1967-1975 JUL 2004 |
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Record 5 of 58 |
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Author(s): Csaszar, AG; Szalay, V; Senent, ML |
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Title: Ab initio torsional potential and transition
frequencies of acetaldehyde |
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Source: JOURNAL OF CHEMICAL PHYSICS, 120 (3):
1203-1207 JAN 15 2004 |
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Record 6 of 58 |
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Author(s): Chang, JA; Kresge, AJ; Nikolaev, VA;
Popik, VV |
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Title: The 2-oxocyclohexanecarboxylic acid
keto-enol system in aqueous solution |
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Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
125 (21): 6478-6484 MAY 28 2003 |
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Record 7 of 58 |
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Author(s): Czinki, E; Csaszar, AG |
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Title: Conformers of gaseous proline |
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Source: CHEMISTRY-A EUROPEAN JOURNAL, 9 (4):
1008-1019 FEB 17 2003 |
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Record 8 of 58 |
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Author(s): Puzzarini, C; Cazzoli, G; Gambi, A |
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Title: An ab initio study of
trans-1-chloro-2-fluoroethylene: Equilibrium structure and molecular
properties |
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Source: JOURNAL OF CHEMICAL PHYSICS, 118 (6):
2647-2656 FEB 8 2003 |
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Record 9 of 58 |
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Author(s): Gambi, A |
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Title: An improved anharmonic force field of
difluoromethanimine, F2C=NH |
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Source: JOURNAL OF MOLECULAR SPECTROSCOPY, 216 (2):
508-514 DEC 2002 |
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Record 10 of 58 |
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Author(s): Lespade, L; Cavagnat, D; Asselin, P |
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Title: A new way for IVR induced by fast internal
motion as revealed by a jet-cooled spectrum of cyclopentene |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A, 106 (41):
9451-9459 OCT 17 2002 |
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Record 11 of 58 |
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Author(s): Cavagnat, D; Lespade, L; Lacome, N |
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Title: Temperature effect on the CH stretching
spectrum of gaseous-3h(1) monohydrogenated cyclopentene |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 106 (41):
9460-9462 OCT 17 2002 |
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Record 12 of 58 |
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Author(s): Gregurick, SK; Chaban, GM; Gerber, RB |
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Title: Ab initio and improved empirical potentials
for the calculation of the anharmonic vibrational states and intramolecular
mode coupling of N-methylacetamide |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A, 106 (37):
8696-8707 SEP 19 2002 |
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Record 13 of 58 |
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Author(s): Sundius, T |
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Title: Scaling of ab initio force fields by MOLVIB |
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Source: VIBRATIONAL SPECTROSCOPY, 29 (1-2): 89-95
JUL 5 2002 |
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Record 14 of 58 |
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Author(s): Chaban, GM; Gerber, RB |
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Title: Ab initio calculations of anharmonic
vibrational spectroscopy for hydrogen fluoride (HF)(n) (n=3, 4) and mixed
hydrogen fluoride/water (HF)(n)(H2O)(n) (n=1, 2, 4) clusters |
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Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 58 (4): 887-898 Sp. Iss. SI MAR 1 2002 |
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Record 15 of 58 |
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Author(s): Machida, S; Hamaguchi, K; Nagao, M;
Yasui, F; Mukai, K; Yamashita, Y; Yoshinobu, J; Kato, HS; Okuyama, H; Kawai,
M |
|
Title: Electronic and vibrational states of
cyclopentene on Si(100)(2 x 1) |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 106 (7):
1691-1696 FEB 21 2002 |
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Record 16 of 58 |
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Author(s): Mastryukov, VS; Chen, KH; Allinger, NL |
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Title: Pyramidalized cycloalkenes (cyclohexene,
cycloheptene, and cis-cyclooctene): An MM4 and ab initio study |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A, 105 (37):
8562-8566 SEP 20 2001 |
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Record 17 of 58 |
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Author(s): Freedberg, DI; Kopelevich, M; Anet, FAL |
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Title: Deuterium conformational equilibrium isotope
effects in 1,3,5-cycloheptatriene-7-d |
|
Source: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 14
(9): 625-635 SEP 2001 |
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Record 18 of 58 |
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Author(s): Moon, S; Kwon, Y; Lee, J; Choo, J |
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Title: Conformational stabilization of
1,3-benzodioxole: Anomeric effect by natural bond orbital analysis |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A, 105 (13):
3221-3225 APR 5 2001 |
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Record 19 of 58 |
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Author(s): Frapper, G; Pelissier, M; Hafner, J |
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Title: CO adsorption on molybdenum nitride's
gamma-Mo2N(100) surface: Formation of N=C=O species? A density functional
study |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 104 (50):
11972-11976 DEC 21 2000 |
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Record 20 of 58 |
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Author(s): Lespade, L; Cavagnat, D; Rodin-Bercion,
S |
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Title: High vibrational state energy redistribution
in two deuterated cyclopentenes |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 104 (44):
9880-9891 NOV 9 2000 |
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Record 21 of 58 |
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Author(s): Mastryukov, VS; Boggs, JE |
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Title: Pyramidalized alkenes: Theory and experiment |
|
Source: STRUCTURAL CHEMISTRY, 11 (2-3): 97-103 JUN
2000 |
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Record 22 of 58 |
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Author(s): Taoufik, N; Pappalardo, RR; Marcos, ES |
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Title: Unusual spectroscopic behaviour of the
carbonyl and carbon-carbon double-bond groups in the infrared spectra of
simple nitroenaminoketone derivatives |
|
Source: CHEMICAL PHYSICS LETTERS, 323 (5-6):
400-406 JUN 23 2000 |
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Record 23 of 58 |
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Author(s): Fischer, G; Cao, XL |
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Title: Vibrational analysis and ring-puckering
inversion barrier of perfluorocyclopentene |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 103 (19):
3726-3731 MAY 13 1999 |
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Record 24 of 58 |
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Author(s): Nielsen, IMB; Seidl, ET; Janssen, CL |
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Title: Accurate structures and binding energies for
small water clusters: The water trimer |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 110 (19):
9435-9442 MAY 15 1999 |
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Record 25 of 58 |
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Author(s): Csaszar, AG; Perczel, A |
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Title: Ab initio characterization of building units
in peptides and proteins |
|
Source: PROGRESS IN BIOPHYSICS & MOLECULAR
BIOLOGY, 71 (2): 243-309 1999 |
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Record 26 of 58 |
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Author(s): Leong, MK; Mastryukov, VS; Boggs, JE |
|
Title: Structure and conformation of cyclopentene,
cycloheptene and trans-cyclooctene |
|
Source: JOURNAL OF MOLECULAR STRUCTURE, 445 (1-3):
149-160 APR 6 1998 |
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Record 27 of 58 |
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Author(s): East, ALL |
|
Title: The kinkiness of cumulenones: H2C3O, H2C4O,
and H2C5O |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 108 (9):
3574-3584 MAR 1 1998 |
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Record 28 of 58 |
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Author(s): Nyulaszi, L; Soos, L |
|
Title: Structure and flexibility of symmetric
heterocyclopentenes |
|
Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,
418 (1): 35-40 NOV 10 1997 |
|
Record 29 of 58 |
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Author(s): Bailleux, S; Bogey, M; Demuynck, C;
Destombes, JL; Liu, YY; Csaszar, AG |
|
Title: Ab initio study and millimeter-wave
spectroscopy of P2O |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 107 (20):
8317-8326 NOV 22 1997 |
|
Record 30 of 58 |
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Author(s): East, ALL |
|
Title: The potential surface for the three methyl
rotations in the tertiary-butyl cation, (CH3)(3)C+ |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 107 (10):
3914-3920 SEP 8 1997 |
|
Record 31 of 58 |
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Author(s): Holmen, A |
|
Title: Vibrational transition moments of
aminopurines: Stretched film IR linear dichroism measurements and DFT
calculations |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 101 (24):
4361-4374 JUN 12 1997 |
|
Record 32 of 58 |
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Author(s): Fischer, G; Purchase, RL; Smith, DM |
|
Title: The ring-puckering motion in
perfluorocyclobutane |
|
Source: JOURNAL OF MOLECULAR STRUCTURE, 405 (2-3):
159-167 MAR 31 1997 |
|
Record 33 of 58 |
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Author(s): Cuff, L; Kertesz, M |
|
Title: Evidence of quinonoid structures in the
vibrational spectra of thiophene based conducting polymers: Poly(thiophene), poly(thieno[3,4-b]benzene),
and poly(thieno[3,4-b]pyrazine) |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 106 (13):
5541-5553 APR 1 1997 |
|
Record 34 of 58 |
|
Author(s): Allinger, NL; Fermann, JT; Allen, WD;
Schaefer, HF |
|
Title: The torsional conformations of butane:
Definitive energetics from ab initio methods |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 106 (12):
5143-5150 MAR 22 1997 |
|
Record 35 of 58 |
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Author(s): Csaszar, AG |
|
Title: Isomers of P2S2 |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 101 (2):
201-207 JAN 9 1997 |
|
Record 36 of 58 |
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Author(s): Suarez, D; Sordo, TL; Sordo, JA |
|
Title: Anomeric effect in 1,3-dioxole: A
theoretical study |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
118 (41): 9850-9854 OCT 16 1996 |
|
Record 37 of 58 |
|
Author(s): East, ALL; Radom, L |
|
Title: A comparison of high-quality ab initio basis
sets: The inversion barrier in ammonia |
|
Source: JOURNAL OF MOLECULAR STRUCTURE, 376:
437-447 FEB 20 1996 |
|
Record 38 of 58 |
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Author(s): Nevins, N; Chen, KS; Allinger, NL |
|
Title: Molecular mechanics (MM4) calculations on
alkenes |
|
Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 17
(5-6): 669-694 APR 1996 |
|
Record 39 of 58 |
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Author(s): Nevins, N; Allinger, NL |
|
Title: Molecular mechanics (MM4) vibrational
frequency calculations for alkenes and conjugated hydrocarbons |
|
Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 17
(5-6): 730-746 APR 1996 |
|
Record 40 of 58 |
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Author(s): Albinsson, B; Michl, J |
|
Title: Anti, ortho, and gauche conformers of
perfluoro-n-butane: Matrix-isolation IR spectra and calculations |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY, 100 (9):
3418-3429 FEB 29 1996 |
|
Record 41 of 58 |
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Author(s): Csaszar, AG |
|
Title: Conformers of gaseous alpha-alanine |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY, 100 (9):
3541-3551 FEB 29 1996 |
|
Record 42 of 58 |
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Author(s): Wolfs, I; Desseyn, HO |
|
Title: Modelling the vibrational behaviour of the
cyclic carboxylic acid dimer. SQM force field of the formic acid dimer |
|
Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,
360: 81-97 JAN 5 1996 |
|
Record 43 of 58 |
|
Author(s): HARRIS, NJ |
|
Title: A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC
VIBRATIONAL FREQUENCIES AND DEUTERIUM-ISOTOPE FRACTIONATION FACTORS FOR SMALL
MOLECULES |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY, 99 (40):
14689-14699 OCT 5 1995 |
|
Record 44 of 58 |
|
Author(s): COLLIER, WB; KLOTS, TD |
|
Title: HETEROATOM DERIVATIVES OF INDENE .1.
VIBRATIONAL FREQUENCIES AND A REFINED SCALED OVERLAY OF THE AMI FORCE-FIELD
OF INDOLE, BENZOFURAN BENZOTHIOPHENE, BENZOXAZOLE AND BENZOTHIAZOLE |
|
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 51 (8): 1255-1272 JUL 1995 |
|
Record 45 of 58 |
|
Author(s): EAST, ALL; ALLEN, WD; KLIPPENSTEIN, SJ |
|
Title: THE ANHARMONIC-FORCE FIELD AND EQUILIBRIUM
MOLECULAR-STRUCTURE OF KETENE |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 102 (21):
8506-8532 JUN 1 1995 |
|
Record 46 of 58 |
|
Author(s): LAPOUGE, C; CAVAGNAT, D; GORSE, D;
PESQUER, M |
|
Title: RING PUCKERING AND CH STRETCHING SPECTRA .1.
THEORETICAL-STUDY OF GASEOUS MONOHYDROGENATED CYCLOPENTENES 3-H(1) AND 4-H(1) |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY, 99 (10):
2996-3004 MAR 9 1995 |
|
Record 47 of 58 |
|
Author(s): WLADKOWSKI, BD; ALLEN, WD; BRAUMAN, JI |
|
Title: THE S(N)2 IDENTITY EXCHANGE-REACTION
F-+CH3F-]FCH3+F- - DEFINITIVE AB-INITIO PREDICTIONS |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY, 98 (51):
13532-13540 DEC 22 1994 |
|
Record 48 of 58 |
|
Author(s): KOELMEL, CM; LI, YS; FREEMAN, CM;
LEVINE, SM; HWANG, MJ; MAPLE, JR; NEWSAM, JM |
|
Title: QUANTUM AND MOLECULAR MECHANICS STUDY OF THE
TRIS(QUATERNARY AMMONIUM) CATION USED AS THE ZEOLITE ZSM-18 SYNTHESIS
TEMPLATE |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY, 98 (49):
12911-12918 DEC 8 1994 |
|
Record 49 of 58 |
|
Author(s): WLODARCZAK, G; DEMAISON, J; HEINEKING,
N; CSASZAR, AG |
|
Title: THE ROTATIONAL SPECTRUM OF PROPENE -
INTERNAL-ROTATION ANALYSIS AND AB-INITIO AND EXPERIMENTAL
CENTRIFUGAL-DISTORTION CONSTANTS |
|
Source: JOURNAL OF MOLECULAR SPECTROSCOPY, 167 (2):
239-247 OCT 1994 |
|
Record 50 of 58 |
|
Author(s): BOGEY, M; BOLVIN, H; CORDONNIER, M;
DEMUYNCK, C; DESTOMBES, JL; CSASZAR, AG |
|
Title: MILLIMETER-WAVE AND SUBMILLIMETER-WAVE
SPECTROSCOPY OF DIBRIDGED SI2H2 ISOTOPOMERS - EXPERIMENTAL AND THEORETICAL
STRUCTURE |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 100 (12):
8614-8624 JUN 15 1994 |
|
Record 51 of 58 |
|
Author(s): ANDRES, JL; BERTRAN, J; DURAN, M; MARTI,
J |
|
Title: PERTURBED INFRARED-SPECTRUM AND VIBRATIONAL
CONTRIBUTION TO ELECTRIC PROPERTIES OF CO2 - AN AB-INITIO SCF STUDY |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY, 98 (11):
2803-2808 MAR 17 1994 |
|
Record 52 of 58 |
|
Author(s): WLADKOWSKI, BD; EAST, ALL; MIHALICK, JE;
ALLEN, WD; BRAUMAN, JI |
|
Title: THE PROTON-TRANSFER SURFACE OF CH3OHF- |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 100 (3):
2058-2088 FEB 1 1994 |
|
Record 53 of 58 |
|
Author(s): TANG, WL; ZHANG, XL; BALLY, T |
|
Title: HOW IONIZATION AFFECTS CHEMICAL BONDING -
IR-SPECTRA AND SQM FORCE-FIELD OF THE BUTADIENE CATION RADICAL |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY, 97 (17):
4373-4380 APR 29 1993 |
|
Record 54 of 58 |
|
Author(s): ALLEN, WD; CSASZAR, AG |
|
Title: ON THE ABINITIO DETERMINATION OF
HIGHER-ORDER FORCE-CONSTANTS AT NONSTATIONARY REFERENCE GEOMETRIES |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 98 (4):
2983-3015 FEB 15 1993 |
|
Record 55 of 58 |
|
Author(s): EAST, ALL; JOHNSON, CS; ALLEN, WD |
|
Title: CHARACTERIZATION OF THE (X)OVER-TILDE (1)A'
STATE OF ISOCYANIC ACID |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 98 (2):
1299-1328 JAN 15 1993 |
|
Record 56 of 58 |
|
Author(s): ANET, FAL; FREEDBERG, DI; STORER, JW;
HOUK, KN |
|
Title: ON THE POTENTIAL-ENERGY SURFACE FOR RING
INVERSION IN CYCLOHEXENE AND RELATED MOLECULES |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
114 (27): 10969-10971 DEC 30 1992 |
|
Record 57 of 58 |
|
Author(s): CSASZAR, AG |
|
Title: CONFORMERS OF GASEOUS GLYCINE |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
114 (24): 9568-9575 NOV 18 1992 |
|
Record 58 of 58 |
|
Author(s): WLADKOWSKI, BD; LIM, KF; ALLEN, WD;
BRAUMAN, JI |
|
Title: THE SN2 IDENTITY EXCHANGE-REACTION CLCH2CN +
CL--]CL- + CLCH2CN - EXPERIMENT AND THEORY |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
114 (23): 9136-9153 NOV 4 1992 |