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Results:
1-22
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Results: 22
Authors:
KARPFEN A
Citation: A. Karpfen, AB-INITIO STUDIES ON CYANOACETYLENE OLIGOMERS - RINGS AND CHAINS VERSUS STACKED CLUSTERS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(46), 1998, pp. 9286-9296
Authors:
ALEMAN C
DOMINGO VM
FAJARI L
JULIA L
KARPFEN A
Citation: C. Aleman et al., MOLECULAR AND ELECTRONIC-STRUCTURES OF HETEROAROMATIC OLIGOMERS - MODEL COMPOUNDS OF POLYMERS WITH QUANTUM-WELL STRUCTURES, Journal of organic chemistry, 63(4), 1998, pp. 1041-1048
Authors:
BARNES AJ
KARPFEN A
KOHLER G
Citation: Aj. Barnes et al., HORIZONS-IN-HYDROGEN-BOND-RESEARCH 1997 - PROCEEDINGS OF THE XIITH INTERNATIONAL WORKSHOP HORIZONS-IN-HYDROGEN-BOND-RESEARCH, NIEDEROBLARN,AUSTRIA, 21-26 SEPTEMBER, 1997 - PREFACE, Journal of molecular structure, 448(2-3), 1998, pp. 5-5
Authors:
LAMPERT H
MIKENDA W
KARPFEN A
KAHLIG H
Citation: H. Lampert et al., NMR SHIELDINGS IN BENZOYL AND 2-HYDROXYBENZOYL COMPOUNDS - EXPERIMENTAL VERSUS GIAO CALCULATED DATA, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(50), 1997, pp. 9610-9617
Authors:
KARPFEN A
CHOI CH
KERTESZ M
Citation: A. Karpfen et al., SINGLE-BOND TORSIONAL POTENTIALS IN CONJUGATED SYSTEMS - A COMPARISONOF AB-INITIO AND DENSITY-FUNCTIONAL RESULTS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(40), 1997, pp. 7426-7433
Authors:
LAMPERT H
MIKENDA W
KARPFEN A
Citation: H. Lampert et al., MOLECULAR GEOMETRIES AND VIBRATIONAL-SPECTRA OF PHENOL, BENZALDEHYDE,AND SALICYLALDEHYDE - EXPERIMENTAL VERSUS QUANTUM-CHEMICAL DATA, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(12), 1997, pp. 2254-2263
Authors:
CHOI CH
KERTESZ M
KARPFEN A
Citation: Ch. Choi et al., THE EFFECTS OF ELECTRON CORRELATION ON THE DEGREE OF BOND ALTERNATIONAND ELECTRONIC-STRUCTURE OF OLIGOMERS OF POLYACETYLENE, The Journal of chemical physics, 107(17), 1997, pp. 6712-6721
Authors:
CHOI CH
KERTESZ M
KARPFEN A
Citation: Ch. Choi et al., LIMITATIONS OF CURRENT-DENSITY FUNCTIONAL THEORIES FOR THE DESCRIPTION OF PARTIAL PI-BOND BREAKING, Chemical physics letters, 276(3-4), 1997, pp. 266-268
Authors:
CHOI CH
KERTESZ M
KARPFEN A
Citation: Ch. Choi et al., DO LOCALIZED STRUCTURES OF [14]ANNULENE AND [18]ANNULENE EXIST, Journal of the American Chemical Society, 119(49), 1997, pp. 11994-11995
Authors:
KARPFEN A
Citation: A. Karpfen, LINEAR AND CYCLIC CLUSTERS OF HYDROGEN-CYANIDE AND CYANOACETYLENE - ACOMPARATIVE AB-INITIO AND DENSITY-FUNCTIONAL STUDY ON COOPERATIVE HYDROGEN-BONDING, Journal of physical chemistry, 100(32), 1996, pp. 13474-13486
Authors:
LAMPERT H
MIKENDA W
KARPFEN A
Citation: H. Lampert et al., INTRAMOLECULAR HYDROGEN-BONDING IN 2-HYDROXYBENZOYL COMPOUNDS - INFRARED-SPECTRA AND QUANTUM-CHEMICAL CALCULATIONS, Journal of physical chemistry, 100(18), 1996, pp. 7418-7425
Authors:
EHRENDORFER C
KARPFEN A
Citation: C. Ehrendorfer et A. Karpfen, THEORETICAL INVESTIGATIONS ON POSITIVE BIPOLARONIC DEFECTS IN OLIGOTHIOPHENES - STRUCTURES AND VIBRATIONAL-SPECTRA OF DOUBLY-CHARGED 2,2'-BITHIOPHENE AND 2,2' 5',''2-TERTHIOPHENE/, Vibrational spectroscopy, 8(2), 1995, pp. 293-303
Authors:
EHRENDORFER C
KARPFEN A
Citation: C. Ehrendorfer et A. Karpfen, SHORTER BIPOLARONS IN OLIGO(P-PHENYLS) AND IN POLY(P-PHENYLENE) - AN AB-INITIO SCF STUDY, Journal of physical chemistry, 99(25), 1995, pp. 10196-10200
Authors:
EHRENDORFER C
KARPFEN A
Citation: C. Ehrendorfer et A. Karpfen, THEORETICAL VIBRATIONAL-SPECTRA OF A BIPOLARONIC DEFECT IN OLIGOTHIOPHENES AND IN POLYTHIOPHENE - A COMBINED SEMIEMPIRICAL AND AB-INITIO STUDY, Journal of physical chemistry, 99(15), 1995, pp. 5341-5353
Authors:
EHRENDORFER C
KARPFEN A
Citation: C. Ehrendorfer et A. Karpfen, TRENDS IN THE C-C FORCE-CONSTANTS IN OLIGOTHIOPHENES - A QUANTUM-CHEMICAL STUDY, Journal of molecular structure, 349, 1995, pp. 417-420
Authors:
KARPFEN A
YANOVITSKII O
Citation: A. Karpfen et O. Yanovitskii, COOPERATIVITY IN HYDROGEN-BONDED CLUSTERS - AN IMPROVED AB-INITIO SCFSTUDY ON THE STRUCTURE AND ENERGETICS OF NEUTRAL, PROTONATED AND DEPROTONATED CHAINS AND OF NEUTRAL, CYCLIC HYDROGEN-FLUORIDE OLIGOMERS, Journal of molecular structure. Theochem, 120(1-2), 1994, pp. 211-227
Authors:
KARPFEN A
YANOVITSKII O
Citation: A. Karpfen et O. Yanovitskii, STRUCTURE AND VIBRATIONAL-SPECTRA OF NEUTRAL, PROTONATED AND DEPROTONATED HYDROGEN-BONDED POLYMERS - AN AB-INITIO SCF STUDY ON CHAIN-LIKE HYDROGEN-FLUORIDE CLUSTERS, Journal of molecular structure. Theochem, 113, 1994, pp. 81-97
Authors:
EHRENDORFER C
KARPFEN A
Citation: C. Ehrendorfer et A. Karpfen, AB-INITIO STUDIES ON (CH2)N BRIDGED BITHIOPHENES .1. STRUCTURE AND VIBRATIONAL-SPECTRA OF CYCLOPENTABITHIOPHENE AND DIHYDROBENZOBITHIOPHENE, Journal of molecular structure. Theochem, 112(2-3), 1994, pp. 123-137
Authors:
EHRENDORFER C
KARPFEN A
Citation: C. Ehrendorfer et A. Karpfen, AB-INITIO STUDIES ON (CH2)N BRIDGED BITHIOPHENES .2. STRUCTURE AND VIBRATIONAL-SPECTRA OF CYCLOHEPTABITHIOPHENE, Journal of molecular structure. Theochem, 112(2-3), 1994, pp. 139-155
Authors:
EHRENDORFER C
KARPFEN A
Citation: C. Ehrendorfer et A. Karpfen, SPATIAL EXTENSION OF A BIPOLARONIC DEFECT IN OLIGOTHIOPHENES AND IN POLYTHIOPHENE - A COMBINED SEMIEMPIRICAL AND AB-INITIO STUDY, Journal of physical chemistry, 98(31), 1994, pp. 7492-7496
Authors:
GOMEZ PC
BUNKER PR
KARPFEN A
LISCHKA H
Citation: Pc. Gomez et al., AN AB-INITIO CALCULATION OF THE LOW-FREQUENCY VIBRATIONAL ENERGIES OFTHE HCL DIMER, Journal of molecular spectroscopy, 166(2), 1994, pp. 441-448
Authors:
EHRENDORFER C
KARPFEN A
BAUERLE P
NEUGEBAUER H
NECKEL A
Citation: C. Ehrendorfer et al., VIBRATIONAL-SPECTRA OF END-CAPPED THIOPHENES - A COMBINED EXPERIMENTAL AND THEORETICAL-STUDY, Journal of molecular structure, 298, 1993, pp. 65-86
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