Record 1 of 32
Author(s): Palafox, MA; Rastogi, VK; Mittal, L
Title: Benzonitriles: Survey of their importance and scaling of
their vibrational frequencies
Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 94 (4): 189-204
SEP 5 2003
Record 2 of 32
Author(s): Palafox, MA; Rastogi, VK
Title: Quantum chemical predictions of the vibrational spectra of
polyatomic molecules. The uracil molecule and two derivatives
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR
SPECTROSCOPY, 58 (3): 411-440 FEB 2002
Record 3 of 32
Author(s): Rastogi, VK; Singh, C; Jain, V; Palafox, MA
Title: FTIR and FT-Raman spectra of 5-methyluracil (thymine)
Source: JOURNAL OF RAMAN SPECTROSCOPY, 31 (11): 1005-1012 NOV 2000
Record 4 of 32
Author(s): Kovacs, A; Macsari, I; Hargittai, I
Title: Intramolecular hydrogen bonding in fluorophenol derivatives:
2-fluorophenol, 2,6-difluorophenol, and 2,3,5,6-tetrafluorohydroquinone
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 103 (16): 3110-3114 APR 22
1999
Record 5 of 32
Author(s): Ludwig, C; Dolny, M; Gotze, HJ
Title: Fourier-transform Raman and infrared spectra and normal
coordinate analysis of the triphenyl compounds and their methyl-, methoxy- and
fluoro-substituted derivatives of arsenic, antimony and bismuth
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR
SPECTROSCOPY, 53 (13): 2363-2372 NOV 1997
Record 6 of 32
Author(s): Macsari, I; Izvekov, V; Kovacs, A
Title: Scaled quantum mechanical study of 2,6-difluorophenol: A
fluorine-containing weak hydrogen-bonded system
Source: CHEMICAL PHYSICS LETTERS, 269 (5-6): 393-400 MAY 9 1997
Record 7 of 32
Author(s): Zhou, XF; Wheeless, CJM; Liu, RF
Title: Density functional theory study of vibrational spectra .1.
Performance of several density functional methods in predicting vibrational frequencies
Source: VIBRATIONAL SPECTROSCOPY, 12 (1): 53-63 JUL 1996
Record 8 of 32
Author(s): Palafox, MA; Gil, M; Nunez, JL
Title: Meta-aminobenzoic acid: Structures and spectral
characteristics
Source: SPECTROSCOPY LETTERS, 29 (4): 609-629 1996
Record 9 of 32
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 10 of 32
Author(s): PALAFOX, MA; NUNEZ, JL; GIL, M
Title: AB-INITIO STUDY OF THE BETA-LACTAM RING IN 2-AZETIDINONE AND
3-METHYL-2-AZETIDINONE - CHARACTERIZATION OF THE RING FUNDAMENTAL VIBRATIONS
Source: JOURNAL OF PHYSICAL CHEMISTRY, 99 (4): 1124-1133 JAN 26
1995
Record 11 of 32
Author(s): SOHAR, P
Title: RESEARCH ON MOLECULAR-STRUCTURE DETERMINATION IN HUNGARY
Source: MAGYAR KEMIAI FOLYOIRAT, 100 (11): 469-496 NOV 1994
Record 12 of 32
Author(s): REDDY, BV; RAO, GR
Title: TRANSFERABLE VALENCE FORCE-FIELDS FOR SUBSTITUTED BENZENES
.1. MONOHALOGENATED ANISOLES
Source: VIBRATIONAL SPECTROSCOPY, 6 (3): 231-250 MAR 1994
Record 13 of 32
Author(s): KLOTS, TD; COLLIER, WB
Title: VIBRATIONAL ASSIGNMENT AND ANALYSIS FOR 2,3-DIHYDROFURAN AND
2,5-DIHYDROFURAN
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR
SPECTROSCOPY, 50 (10): 1725-1748 SEP 1994
Record 14 of 32
Author(s): NARAYSZABO, G
Title: THEORETICAL CHEMISTRY IN HUNGARY
Source: MAGYAR KEMIAI FOLYOIRAT, 100 (5): 193-202 MAY 1994
Record 15 of 32
Author(s): HARGITAI, R; SZALAY, PG; PONGOR, G; FOGARASI, G
Title: SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELD AND VIBRATIONAL
ASSIGNMENT FOR STYRENE
Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 112 (2-3): 293-311
APR 10 1994
Record 16 of 32
Author(s): KLOTS, TD; CHIRICO, RD; STEELE, WV
Title: COMPLETE VAPOR-PHASE ASSIGNMENT FOR THE FUNDAMENTAL
VIBRATIONS OF FURAN, PYRROLE AND THIOPHENE
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR
SPECTROSCOPY, 50 (4): 765-795 APR 1994
Record 17 of 32
Author(s): PALAFOX, MA; GIL, M; NUNEZ, JL
Title: SPECTROSCOPY OF P-METHOXYBENZOIC ACID - AN AM1 AND AB-INITIO
STUDY
Source: APPLIED SPECTROSCOPY, 48 (1): 27-36 JAN 1994
Record 18 of 32
Author(s): MAGDO, I; PONGOR, G; FOGARASI, G
Title: THE RELIABILITY OF SCALED QUANTUM-MECHANICAL (SQM)
FORCE-FIELDS AT THE MINDO/3 LEVEL AS STUDIED ON NITROGEN-HETEROAROMATICS
Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 109: 243-253 JAN
14 1994
Record 19 of 32
Author(s): CANE, E; PALMIERI, P; TARRONI, R; TROMBETTI, A
Title: GAS-PHASE INFRARED-SPECTRUM OF INDAZOLE - SCALED
QUANTUM-MECHANICAL FORCE-FIELD AND COMPLETE SPECTRUM ASSIGNMENT
Source: JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 89
(22): 4005-4011 NOV 21 1993
Record 20 of 32
Author(s): PALAFOX, MA; GIL, M; NUNEZ, JL
Title: STRUCTURE AND SPECTRAL CHARACTERISTICS OF O-AMINOBENZOIC
ACID BY AM1
Source: VIBRATIONAL SPECTROSCOPY, 6 (1): 95-105 OCT 1993
Record 21 of 32
Author(s): LIU, RF; ZHOU, XF
Title: THEORETICAL-STUDY OF THE STRUCTURE AND VIBRATIONS OF
P-FLUOROPHENOXY AND P-CHLOROPHENOXY RADICALS - A NEW INTERPRETATION OF THE
RESONANCE RAMAN-SPECTRA
Source: JOURNAL OF PHYSICAL CHEMISTRY, 97 (38): 9618-9624 SEP 23
1993
Record 22 of 32
Author(s): SCHWIETERS, CD; YAO, K; RABITZ, H
Title: OPTIMAL MOLECULAR CONTROL IN THE HARMONIC REGIME - THE
METHYLENE HALIDE CHEMICAL-SERIES AND FLUOROBENZENE
Source: JOURNAL OF PHYSICAL CHEMISTRY, 97 (35): 8864-8873 SEP 2
1993
Record 23 of 32
Author(s): PALAFOX, MA; BOGGS, JE
Title: THEORETICAL PREDICTION OF THE VIBRATIONAL-SPECTRUM,
GEOMETRY, AND SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELD OF PHENYLSILANE,
C6H5SIH3
Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 103 (1-2): 23-35
AUG 1993
Record 24 of 32
Author(s): ZHOU, XF; FOGARASI, G; LIU, RF; PULAY, P
Title: BUILDING A DATABASE OF FORCE-CONSTANTS BASED ON SCALED
AB-INITIO (SQM) RESULTS .1. CHLOROBENZENES
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR
SPECTROSCOPY, 49 (10): 1499-1514 SEP 1993
Record 25 of 32
Author(s): RAMONDO, F; PORTALONE, G; COLAPIETRO, M; BENCIVENNI, L
Title: HF-SCF STUDY OF THE GROUND-STATE GEOMETRY AND HARMONIC
VIBRATIONAL FREQUENCIES OF BORAZINE DERIVATIVES
Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 102: 85-99 JUL
1993
Record 26 of 32
Author(s): FOGARASI, G; ZHOU, XF; TAYLOR, PW; PULAY, P
Title: THE CALCULATION OF ABINITIO MOLECULAR GEOMETRIES - EFFICIENT
OPTIMIZATION BY NATURAL INTERNAL COORDINATES AND EMPIRICAL CORRECTION BY OFFSET
FORCES
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114 (21):
8191-8201 OCT 7 1992
Record 27 of 32
Author(s): ALLEN, WD; CSASZAR, AG; HORNER, DA
Title: THE PUCKERING INVERSION BARRIER AND VIBRATIONAL-SPECTRUM OF
CYCLOPENTENE - A SCALED QUANTUM-MECHANICAL FORCE-FIELD ALGORITHM
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114 (17):
6834-6849 AUG 12 1992
Record 28 of 32
Author(s): LIU, RF; ZHOU, XF; PULAY, P
Title: GEOMETRIES, FORCE-FIELDS, AND VIBRATIONAL ASSIGNMENTS OF
DEWAR BENZENE AND DEWAR PYRIDINE
Source: JOURNAL OF PHYSICAL CHEMISTRY, 96 (9): 3669-3674 APR 30
1992
Record 29 of 32
Author(s): CSASZAR, AG; HEDBERG, K
Title: HEXAFLUOROCYCLOBUTENE - GAS-PHASE MOLECULAR-STRUCTURE AND
QUADRATIC FORCE-FIELD FROM AN ELECTRON-DIFFRACTION AND AB-INITIO STUDY
Source: JOURNAL OF PHYSICAL CHEMISTRY, 94 (9): 3525-3531 MAY 3 1990
Record 30 of 32
Author(s): CSASZAR, AG; FOGARASI, G; BOGGS, JE
Title: THEORETICAL PREDICTION OF THE VIBRATIONAL-SPECTRUM,
GEOMETRY, AND SCALED QUANTUM-MECHANICAL FORCE-FIELD FOR PHENYLACETYLENE
Source: JOURNAL OF PHYSICAL CHEMISTRY, 93 (22): 7644-7651 NOV 2
1989
Record 31 of 32
Author(s): CSASZAR, AG; FOGARASI, G
Title: SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELD AND THEORETICAL
VIBRATIONAL-SPECTRUM FOR BENZONITRILE
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR
SPECTROSCOPY, 45 (8): 845-854 1989
Record 32 of 32
Author(s): SOMOGYI, A; JALSOVSZKY, G; FULOP, C; STARK, J; BOGGS, JE
Title: USE OF A SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELD FOR THE
INTERPRETATION AND PREDICTION OF THE VIBRATIONAL-SPECTRA OF 4H-PYRAN-4-THIONE
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR
SPECTROSCOPY, 45 (6): 679-693 1989