Record 1 of 50 |
Author(s): Dobrowolski, JC; Rode, JE; Kolos, R;
Jamroz, MH; Bajdor, K; Mazurek, AP |
Title: Ar-matrix IR spectra of 5-halouracils
interpreted by means of DFT calculations |
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 109 (10):
2167-2182 MAR 17 2005 |
Record 2 of 50 |
Author(s): Lappi, SE; Collier, W; Franzen, S |
Title: Density functional analysis of anharmonic
contributions to adenine matrix isolation spectra |
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 106 (47):
11446-11455 NOV 28 2002 |
Record 3 of 50 |
Author(s): Palafox, MA; Iza, N; Gil, M |
Title: The hydration effect on the uracil
frequencies: an experimental and quantum chemical study |
Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,
585: 69-92 MAY 17 2002 |
Record 4 of 50 |
Author(s): Giese, B; McNaughton, D |
Title: Surface-enhanced Raman spectroscopic study
of uracil. The influence of the surface substrate, surface potential, and pH |
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 106 (6):
1461-1470 FEB 14 2002 |
Record 5 of 50 |
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 6 of 50 |
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 7 of 50 |
Author(s): Rastogi, VK; Jain, V; Yadav, RA; Singh,
C; Palafox, MA |
Title: Fourier transform Raman spectrum and ab
initio and density functional computations of the vibrational spectrum,
molecular geometry, atomic charges and some molecular properties of the
anticarcinogenic drug 5-fluorouracil |
Source: JOURNAL OF RAMAN SPECTROSCOPY, 31 (7):
595-603 JUL 2000 |
Record 8 of 50 |
Author(s): Magdo, I; Nemeth, K; Mark, F;
Hildebrandt, P; Schaffner, K |
Title: Calculation of vibrational spectra of linear
tetrapyrroles. 1. Global sets of scaling factors for force fields derived by
ab initio and density functional theory |
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 103 (2):
289-303 JAN 14 1999 |
Record 9 of 50 |
Author(s): Chandra, AK; Nguyen, MT;
Zeegers-Huyskens, T |
Title: Theoretical study of the interaction between
thymine and water. Protonation and deprotonation enthalpies and comparison
with uracil |
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 102 (29):
6010-6016 JUL 16 1998 |
Record 10 of 50 |
Author(s): Ilich, P; Hemann, CF; Hille, R |
Title: Molecular vibrations of solvated uracil. Ab
initio reaction field calculations and experiment |
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 101 (50):
10923-10938 DEC 11 1997 |
Record 11 of 50 |
Author(s): Ghomi, M; Aamouche, A; Cadioli, B;
Berthier, G; Grajcar, L; Baron, MH |
Title: Effect of molecular environment on the
vibrational dynamics of pyrimidine bases as analysed by NIS, optical
spectroscopy and quantum mechanical force fields |
Source: JOURNAL OF MOLECULAR STRUCTURE, 410:
323-326 JUN 16 1997 |
Record 12 of 50 |
Author(s): Berthier, G; Cadioli, B; Gallinella, E;
Aamouche, A; Ghomi, M |
Title: Compared performances of the molecular
orbital and density functional theories for fragments of biomolecules |
Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,
390: 11-21 FEB 15 1997 |
Record 13 of 50 |
Author(s): Aamouche, A; Ghomi, M; Coulombeau, C;
Jobic, H; Grajcar, L; Baron, MH; Baumruk, V; Turpin, PY; Henriet, C;
Berthier, G |
Title: Neutron inelastic scattering, optical
spectroscopies and scaled quantum mechanical force fields for analyzing the
vibrational dynamics of pyrimidine nucleic acid bases .1. Uracil |
Source: JOURNAL OF PHYSICAL CHEMISTRY, 100 (13):
5224-5234 MAR 28 1996 |
Record 14 of 50 |
Author(s): Csaszar, AG |
Title: Conformers of gaseous alpha-alanine |
Source: JOURNAL OF PHYSICAL CHEMISTRY, 100 (9):
3541-3551 FEB 29 1996 |
Record 15 of 50 |
Author(s): MACKERELL, AD; WIORKIEWICZKUCZERA, J;
KARPLUS, M |
Title: AN ALL-ATOM EMPIRICAL ENERGY FUNCTION FOR
THE SIMULATION OF NUCLEIC-ACIDS |
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
117 (48): 11946-11975 DEC 6 1995 |
Record 16 of 50 |
Author(s): VIANT, MR; FELLERS, RS; MCLAUGHLIN, RP;
SAYKALLY, RJ |
Title: INFRARED-LASER SPECTROSCOPY OF URACIL IN A
PULSED SLIT JET |
Source: JOURNAL OF CHEMICAL PHYSICS, 103 (21):
9502-9505 DEC 1 1995 |
Record 17 of 50 |
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 18 of 50 |
Author(s): MASTRYUKOV, VS; FAN, KN; BOGGS, JE |
Title: THE EFFECT OF METHYLATION ON THE STRUCTURE
OF URACIL |
Source: JOURNAL OF MOLECULAR STRUCTURE, 346:
173-186 FEB 15 1995 |
Record 19 of 50 |
Author(s): PALAFOX, MA; IZA, N; GIL, M |
Title: DIMER FORM OF 1,3-DIMETHYLURACIL STUDIED BY
THE AM1 SEMIEMPIRICAL METHOD |
Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
51 (3): 141-159 JUL 15 1994 |
Record 20 of 50 |
Author(s): HOLMEN, A; BROO, A; ALBINSSON, B |
Title: IR TRANSITION MOMENTS OF 1,3-DIMETHYLURACIL
- LINEAR DICHROISM MEASUREMENTS AND AB-INITIO CALCULATIONS |
Source: JOURNAL OF PHYSICAL CHEMISTRY, 98 (19):
4998-5009 MAY 12 1994 |
Record 21 of 50 |
Author(s): CASTILLO, S; FAVROT, J; BOUISSOU, T;
BRAZIER, JF; BOISDON, MT; ZWICK, A |
Title: ASSIGNMENT OF THE VIBRATIONAL-SPECTRA OF
2(1H)-PYRIDINONE (2-PYRIDONE) IN THE SOLID-STATE, AND IN SOLUTION AS
CENTROSYMMETRICAL DIMER - COMPARISON WITH 1-METHYL-2(1H)-PYRIDINONE
(N-METHYL-2-PYRIDONE) |
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 50 (6): 1121-1139 JUN 1994 |
Record 22 of 50 |
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 23 of 50 |
Author(s): FLORIAN, J; HROUDA, V |
Title: SCALED QUANTUM-MECHANICAL FORCE-FIELDS AND
VIBRATIONAL-SPECTRA OF SOLID-STATE NUCLEIC-ACID CONSTITUENTS .5. THYMINE AND
URACIL |
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 49 (7): 921-938 JUL 1993 |
Record 24 of 50 |
Author(s): MICHALSKA, D |
Title: THE RAMAN AND IR-SPECTRA AND NORMAL
COORDINATE ANALYSIS OF 3-(N-PHENYLACETYLAMINO)-2,6-PIPERIDINEDIONE,
ANTINEOPLASTON-A10, THE NEW ANTITUMOR DRUG |
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 49 (3): 303-314 MAR 1993 |
Record 25 of 50 |
Author(s): LES, A; ADAMOWICZ, L; NOWAK, MJ;
LAPINSKI, L |
Title: THE INFRARED-SPECTRA OF MATRIX-ISOLATED
URACIL AND THYMINE - AN ASSIGNMENT BASED ON NEW THEORETICAL CALCULATIONS |
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 48 (10): 1385-1395 OCT 1992 |
Record 26 of 50 |
Author(s): FLORIAN, J |
Title: SCALED QUANTUM-MECHANICAL FORCE-FIELDS AND
INTERPRETATION OF VIBRATIONAL-SPECTRA OF DIFFERENTLY PROTONATED ADENINE |
Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,
85: 83-100 JAN 31 1992 |
Record 27 of 50 |
Author(s): GOULD, IR; VINCENT, MA; HILLIER, IH |
Title: A THEORETICAL-STUDY OF THE INFRARED-SPECTRUM
OF URACIL |
Source: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN
TRANSACTIONS 2, (1): 69-71 JAN 1992 |
Record 28 of 50 |
Author(s): LATAJKA, Z; RATAJCZAK, H;
ZEEGERSHUYSKENS, T; SCHEINER, S |
Title: ABINITIO STUDIES OF HYDROGEN-BONDED
COMPLEXES BETWEEN URACIL AND HCL |
Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 81
(3-4): 409-415 OCT 15 1991 |
Record 29 of 50 |
Author(s): FULARA, J; NOWAK, MJ; LAPINSKI, L; LES,
A; ADAMOWICZ, L |
Title: THEORETICAL AND MATRIX-ISOLATION
EXPERIMENTAL-STUDY OF THE INFRARED-SPECTRA OF 5-AZAURACIL AND 6-AZAURACIL |
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 47 (5): 595-613 1991 |
Record 30 of 50 |
Author(s): HUESOURENA, F; MORENOCARRETERO, MN;
SALASPEREGRIN, JM |
Title: THERMAL AND SPECTRAL CHARACTERIZATION OF
ISOOROTIC AND 2-THIOISOOROTIC ACIDS AND THEIR AMMONIUM, SODIUM AND BARIUM
SALTS |
Source: THERMOCHIMICA ACTA, 170: 225-234 NOV 12
1990 |
Record 31 of 50 |
Author(s): GRAINDOURZE, M; GROOTAERS, T; SMETS, J;
ZEEGERSHUYSKENS, T; MAES, G |
Title: FT-IR SPECTROSCOPIC STUDY OF URACIL
DERIVATIVES AND THEIR HYDROGEN-BONDED COMPLEXES WITH PROTON DONORS .2.
MONOMER IR ABSORPTIONS OF THIOURACILS AND 5-HALOGENO-URACILS IN ARGON
MATRICES |
Source: JOURNAL OF MOLECULAR STRUCTURE, 237:
389-410 SEP 1990 |
Record 32 of 50 |
Author(s): RINGNALDA, MN; BELHADJ, M; FRIESNER, RA |
Title: PSEUDOSPECTRAL HARTREE-FOCK THEORY -
APPLICATIONS AND ALGORITHMIC IMPROVEMENTS |
Source: JOURNAL OF CHEMICAL PHYSICS, 93 (5):
3397-3407 SEP 1 1990 |
Record 33 of 50 |
Author(s): GRAINDOURZE, M; SMETS, J;
ZEEGERSHUYSKENS, T; MAES, G |
Title: FOURIER TRANSFORM-INFRARED SPECTROSCOPIC
STUDY OF URACIL DERIVATIVES AND THEIR HYDROGEN-BONDED COMPLEXES WITH PROTON
DONORS .1. MONOMER INFRARED ABSORPTIONS OF URACIL AND SOME METHYLATED URACILS
IN ARGON MATRICES |
Source: JOURNAL OF MOLECULAR STRUCTURE, 222 (3-4):
345-364 MAY 1990 |
Record 34 of 50 |
Author(s): WIORKIEWICZKUCZERA, J; KARPLUS, M |
Title: ABINITIO STUDY OF THE VIBRATIONAL-SPECTRA OF
N9-H AND N7-H ADENINE AND 9-METHYLADENINE |
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
112 (13): 5324-5340 JUN 20 1990 |
Record 35 of 50 |
Author(s): FAN, K; BOGGS, JE |
Title: ANALYSIS OF THE VIBRATIONAL-SPECTRUM OF
6-METHYLURACIL BY ABINITIO CALCULATION |
Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 65
(3-4): 265-276 APR 1990 |
Record 36 of 50 |
Author(s): LAPINSKI, L; FULARA, J; NOWAK, MJ |
Title: INFRARED MATRIX-ISOLATION AND ABINITIO
STUDIES OF 4-OXOPYRIMIDINE - SEPARATION OF THE SPECTRA OF TAUTOMERS BASED ON
THE PHOTOTAUTOMERIC EFFECT |
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 46 (1): 61-71 1990 |
Record 37 of 50 |
Author(s): ROSTKOWSKA, H; SZCZEPANIAK, K; NOWAK,
MJ; LESZCZYNSKI, J; KUBULAT, K; PERSON, WB |
Title: STUDIES OF THIOURACILS .2. TAUTOMERISM AND
INFRARED-SPECTRA OF THIOURACILS - MATRIX-ISOLATION AND ABINITIO STUDIES |
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
112 (6): 2147-2160 MAR 14 1990 |
Record 38 of 50 |
Author(s): ZEEGERSHUYSKENS, T |
Title: THE BASICITY OF THE 2 CARBONYL BONDS IN
URACIL DERIVATIVES |
Source: JOURNAL OF MOLECULAR STRUCTURE, 198:
135-142 JUL 1989 |
Record 39 of 50 |
Author(s): WOJCIK, MJ; ROSTKOWSKA, H; SZCZEPANIAK,
K; PERSON, WB |
Title: VIBRATIONAL RESONANCES IN INFRARED-SPECTRA
OF URACILS |
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 45 (4): 499-502 1989 |
Record 40 of 50 |
Author(s): BANDEKAR, J |
Title: DIPOLE-MOMENT DERIVATIVES AND THEIR
ORIENTATIONS IN URACIL - AN ABINITIO STUDY |
Source: SPECTROSCOPY LETTERS, 22 (2): 173-182 1989 |
Record 41 of 50 |
Author(s): NOWAK, MJ |
Title: IR MATRIX-ISOLATION STUDIES OF NUCLEIC-ACID
CONSTITUENTS - THE SPECTRUM OF MONOMERIC THYMINE |
Source: JOURNAL OF MOLECULAR STRUCTURE, 193: 35-49
FEB 1989 |
Record 42 of 50 |
Author(s): SZCZESNIAK, M; SZCZEPANIAK, K;
KWIATKOWSKI, JS; KUBULAT, K; PERSON, WB |
Title: MATRIX-ISOLATION INFRARED STUDIES OF
NUCLEIC-ACID CONSTITUENTS .5. EXPERIMENTAL MATRIX-ISOLATION AND THEORETICAL
ABINITIO SCF MOLECULAR-ORBITAL STUDIES OF THE INFRARED-SPECTRA OF CYTOSINE
MONOMERS |
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
110 (25): 8319-8330 DEC 7 1988 |
Record 43 of 50 |
Author(s): PARMENTIER, J; ZEEGERSHUYSKENS, T |
Title: FT-IR STUDY OF THE INTERACTION BETWEEN
1,3-DIMETHYLURACIL AND THE LITHIUM ION |
Source: SPECTROSCOPY LETTERS, 21 (6): 385-396 1988 |
Record 44 of 50 |
Author(s): KUCZERA, K; SZCZESNIAK, M; SZCZEPANIAK,
K |
Title: CALCULATION OF THE VIBRATIONAL-SPECTRA OF
CYTOSINE DERIVATIVES BY THE CNDO/2 FORCE METHOD .1. PLANAR VIBRATIONS OF
1-METHYLCYTOSINE |
Source: JOURNAL OF MOLECULAR STRUCTURE, 172: 73-88
FEB 1988 |
Record 45 of 50 |
Author(s): BOGGS, JE |
Title: ACCURATE COMPUTATIONAL PREDICTION OF
MOLECULAR-STRUCTURE AND SPECTRA |
Source: PURE AND APPLIED CHEMISTRY, 60 (2): 175-182
FEB 1988 |
Record 46 of 50 |
Author(s): SUZUKI, I; ATAKA, S; TASUMI, M |
Title: INFRARED AND RAMAN-SPECTROSCOPY LITERATURE
DATA-BASE - A BIBLIOGRAPHY COVERING THE PERIOD JUNE 1986 MAY 1987 |
Source: JOURNAL OF MOLECULAR STRUCTURE, 171: 1-280
DEC 1987 |
Record 47 of 50 |
Author(s): CSASZAR, P; HARSANYI, L; BOGGS, JE |
Title: VIBRATIONAL FREQUENCIES AND ASSIGNMENTS FOR
SOME ISOTOPOMERS OF URACIL USING A SCALED ABINITIO FORCE-FIELD |
Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
33 (1): 1-17 JAN 1988 |
Record 48 of 50 |
Author(s): OHNO, K; MOROKUMA, K; HIROTA, F; HOSOYA,
H; IWATA, S; OSAMURA, Y; KASHIWAGI, H; YAMAMOTO, S; KITAURA, K; KOSUGI, N;
NAKATSUJI, H; OBARA, S; TANAKA, K; TOGASI, M; YAMABE, S |
Title: QUANTUM-CHEMISTRY LITERATURE DATA-BASE .6.
BIBLIOGRAPHY OF ABINITIO CALCULATIONS FOR 1986 |
Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,
39: 1-+ DEC 1987 |
Record 49 of 50 |
Author(s): SOMOGYI, A; CSASZAR, P; DINYA, Z;
CSASZAR, AG |
Title: THEORETICAL FORCE-FIELDS AND
VIBRATIONAL-SPECTRA OF 4H-PYRAN-4-ONE BY CNDO/2 AND MINDO/3 FORCE METHODS |
Source: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,
36: 29-37 MAY 1987 |
Record 50 of 50 |
Author(s): FAN, KN; BOGGS, JE |
Title: ROTATIONAL-ISOMERISM OF ACRYLIC-ACID |
Source: JOURNAL OF MOLECULAR STRUCTURE, 157 (1-3):
31-41 MAR 1987 |