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