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Results: 1-25 | 26-26
Results: 1-25/26
On the choice of optimal methodology for calculation of C-13 and H-1 NMR isotropic chemical shifts in cagelike systems. Case studies of adamantane, 2-adamantanone, and 2,4-methano-2,4-dehydroadamantane
Authors: Vikic-Topic, D Pejov, L
Citation: D. Vikic-topic et L. Pejov, On the choice of optimal methodology for calculation of C-13 and H-1 NMR isotropic chemical shifts in cagelike systems. Case studies of adamantane, 2-adamantanone, and 2,4-methano-2,4-dehydroadamantane, J CHEM INF, 41(6), 2001, pp. 1478-1487
Vibrational anharmonicity and reorientational dynamics of SO42- anions isolated in an Ag2SeO4 matrix
Authors: Pejov, L Petrusevski, VM
Citation: L. Pejov et Vm. Petrusevski, Vibrational anharmonicity and reorientational dynamics of SO42- anions isolated in an Ag2SeO4 matrix, J PHYS CH S, 62(3), 2001, pp. 521-530
The O-H(D) stretching potentials of the hydrogen bonded water molecules inMCl2 center dot 2H(2)O (M is an element of {Mn, Co, Fe}). Ab initio and density functional study
Authors: Pejov, L Stefov, V Soptrajanov, B Yukhnevich, G Tarakanova, E
Citation: L. Pejov et al., The O-H(D) stretching potentials of the hydrogen bonded water molecules inMCl2 center dot 2H(2)O (M is an element of {Mn, Co, Fe}). Ab initio and density functional study, J MOL STRUC, 565, 2001, pp. 427-431
Very low HOH bending frequencies, II. Quantum chemical study of the water bending potential in compounds of the MKPO4 center dot H2O type
Authors: Pejov, L Soptrajanov, B Jovanovski, G
Citation: L. Pejov et al., Very low HOH bending frequencies, II. Quantum chemical study of the water bending potential in compounds of the MKPO4 center dot H2O type, J MOL STRUC, 563, 2001, pp. 321-327
Computational studies of chemical shifts using density functional optimized geometries. II. Isotropic H-1 and C-13 chemical shifts and substitutent effects on C-13 shieldings in 2-adamantanone
Authors: Vikic-Topic, D Pejov, L
Citation: D. Vikic-topic et L. Pejov, Computational studies of chemical shifts using density functional optimized geometries. II. Isotropic H-1 and C-13 chemical shifts and substitutent effects on C-13 shieldings in 2-adamantanone, CROAT CHEM, 74(2), 2001, pp. 277-293
A gradient-corrected density functional study of indole self-association through N-H center dot center dot center dot pi hydrogen bonding
Authors: Pejov, L
Citation: L. Pejov, A gradient-corrected density functional study of indole self-association through N-H center dot center dot center dot pi hydrogen bonding, CHEM P LETT, 339(3-4), 2001, pp. 269-278
Vibrational anharmonicity and vibrational Stark effect of sulfate ions trapped in potassium, rubidium and cesium chromate
Authors: Pejov, L Petrusevski, VM
Citation: L. Pejov et Vm. Petrusevski, Vibrational anharmonicity and vibrational Stark effect of sulfate ions trapped in potassium, rubidium and cesium chromate, SPECT ACT A, 56(5), 2000, pp. 947-957
Ab initio HF, density functional and experimental studies on the IR spectra and structure of 1,2-benzisothiazol-3-(2H)-thione-1,1-dioxide (thiosacchanin) and its nitranion
Authors: Binev, YI Petkov, CT Pejov, L
Citation: Yi. Binev et al., Ab initio HF, density functional and experimental studies on the IR spectra and structure of 1,2-benzisothiazol-3-(2H)-thione-1,1-dioxide (thiosacchanin) and its nitranion, SPECT ACT A, 56(10), 2000, pp. 1949-1956
On a quantum theoretical basis for determination of the dependence of the intramolecular X-H(D) potential on the hydrogen bond strength
Authors: Pejov, L
Citation: L. Pejov, On a quantum theoretical basis for determination of the dependence of the intramolecular X-H(D) potential on the hydrogen bond strength, J MOL ST-TH, 498, 2000, pp. 29-35
A gradient-corrected density functional study of structure, harmonic vibrational frequencies and charge distribution of benzenesulfonate anion on theground-state potential energy surface
Authors: Pejov, L Ristova, M Soptrajanov, B
Citation: L. Pejov et al., A gradient-corrected density functional study of structure, harmonic vibrational frequencies and charge distribution of benzenesulfonate anion on theground-state potential energy surface, J MOL STRUC, 555, 2000, pp. 341-349
The influence of N-H center dot center dot center dot pi hydrogen bonding on the anharmonicity of the nu(N-H) mode and orientational dynamics of nearly continuously solvated indole
Authors: Stefov, V Pejov, L Soptrajanov, B
Citation: V. Stefov et al., The influence of N-H center dot center dot center dot pi hydrogen bonding on the anharmonicity of the nu(N-H) mode and orientational dynamics of nearly continuously solvated indole, J MOL STRUC, 555, 2000, pp. 363-373
Ab initio quantum chemical and experimental study of structure, harmonic vibrational frequencies and internal Ph-SO3 torsion of benzenesulfonate anion
Authors: Pejov, L Ristova, M Zdravkovski, Z Soptrajanov, B
Citation: L. Pejov et al., Ab initio quantum chemical and experimental study of structure, harmonic vibrational frequencies and internal Ph-SO3 torsion of benzenesulfonate anion, J MOL STRUC, 524, 2000, pp. 179-188
Computational studies of the C-13 and H-1 NMR isotropic chemical shifts using density functional optimized geometries. Adamantane and 2,4-methano-2,4-dehydroadamantane (a [3.1.1]propellane) as case studies
Authors: Vikic-Topic, D Pejov, L
Citation: D. Vikic-topic et L. Pejov, Computational studies of the C-13 and H-1 NMR isotropic chemical shifts using density functional optimized geometries. Adamantane and 2,4-methano-2,4-dehydroadamantane (a [3.1.1]propellane) as case studies, CROAT CHEM, 73(4), 2000, pp. 1057-1075
The vibrational Stark shifts of sulfate internal modes in SO42- doped potassium, rubidium and cesium selenates. A quantum model for measurement of crystalline fields
Authors: Pejov, L Petrusevski, VM
Citation: L. Pejov et Vm. Petrusevski, The vibrational Stark shifts of sulfate internal modes in SO42- doped potassium, rubidium and cesium selenates. A quantum model for measurement of crystalline fields, CROAT CHEM, 73(4), 2000, pp. 1171-1184
The vibrational Stark effect on the doubly degenerate nu(19) modes of the benzene guest molecules in Hofmann type clathrates
Authors: Pejov, L Andreeva, L Minceva-Sukarova, B Petrusevski, VM
Citation: L. Pejov et al., The vibrational Stark effect on the doubly degenerate nu(19) modes of the benzene guest molecules in Hofmann type clathrates, CROAT CHEM, 73(4), 2000, pp. 1185-1196
DFT computational and experimental study of indole continuum solvation
Authors: Pejov, L Stefov, V Soptrajanov, B
Citation: L. Pejov et al., DFT computational and experimental study of indole continuum solvation, VIB SPECTR, 19(2), 1999, pp. 435-439
A perturbation theoretical method for determination of the dependence of the intramolecular X-H(D) potential on the hydrogen bond strength
Authors: Pejov, L Ivanovski, G Petrusevski, VM
Citation: L. Pejov et al., A perturbation theoretical method for determination of the dependence of the intramolecular X-H(D) potential on the hydrogen bond strength, J MATH CHEM, 26(4), 1999, pp. 317-326
Tetrafluoroberrylate(2-) ions as hydrogen-bond proton acceptors: Quantum chemical considerations
Authors: Pejov, L Trpkovska, M Soptrajanov, B
Citation: L. Pejov et al., Tetrafluoroberrylate(2-) ions as hydrogen-bond proton acceptors: Quantum chemical considerations, SPECT LETT, 32(3), 1999, pp. 361-369
Theoretical and experimental (infrared and Raman) study of the host-guest interactions in some Hofmann type clathrates
Authors: Pejov, L Andreeva, L Minceva-Sukarova, B Petrusevski, VM
Citation: L. Pejov et al., Theoretical and experimental (infrared and Raman) study of the host-guest interactions in some Hofmann type clathrates, J MOL STRUC, 483, 1999, pp. 87-91
Anharmonicity of water stretching vibrations in series of isomorphous crystalline hydrates. II. Metal(II) saccharinates hexahydrates (metal(II) is anelement of {Cr, Mn, Fe, Co, Ni, Cu, Zn, Cd})
Authors: Pejov, L Jovanovski, G Grupce, O Najdoski, M Soptrajanov, B
Citation: L. Pejov et al., Anharmonicity of water stretching vibrations in series of isomorphous crystalline hydrates. II. Metal(II) saccharinates hexahydrates (metal(II) is anelement of {Cr, Mn, Fe, Co, Ni, Cu, Zn, Cd}), J MOL STRUC, 483, 1999, pp. 115-120
Infrared spectra of sulphate ions trapped in rubidium and cesium selenate:harmonic frequencies and anharmonicity constants for antisymmetric SO4 stretching vibrations
Authors: Pejov, L Petrusevski, VM
Citation: L. Pejov et Vm. Petrusevski, Infrared spectra of sulphate ions trapped in rubidium and cesium selenate:harmonic frequencies and anharmonicity constants for antisymmetric SO4 stretching vibrations, J MOL STRUC, 483, 1999, pp. 257-262
Experimental IR, Raman and ab initio molecular orbital study of the 4-methylbenzenesulfonate anion
Authors: Ristova, M Pejov, L Zugic, M Soptrajanov, B
Citation: M. Ristova et al., Experimental IR, Raman and ab initio molecular orbital study of the 4-methylbenzenesulfonate anion, J MOL STRUC, 483, 1999, pp. 647-651
Pyroelectric effect of a sucrose monocrystal
Authors: Najdoski, M Pejov, L Petrusevski, VM
Citation: M. Najdoski et al., Pyroelectric effect of a sucrose monocrystal, J CHEM EDUC, 76(3), 1999, pp. 360-361
A quantum theoretical basis for some spectra - Structure correlations in crystalline hydrates
Authors: Pejov, L Ivanovshi, G Petrusevski, VM
Citation: L. Pejov et al., A quantum theoretical basis for some spectra - Structure correlations in crystalline hydrates, CROAT CHEM, 72(4), 1999, pp. 903-913
An iterative perturbation theory-based algorithm for calculation of diagonal force constants of the nu(3) modes in quasi-tetrahedral systems with lowanharmonicity
Authors: Pejov, L Petrusevski, VM
Citation: L. Pejov et Vm. Petrusevski, An iterative perturbation theory-based algorithm for calculation of diagonal force constants of the nu(3) modes in quasi-tetrahedral systems with lowanharmonicity, CROAT CHEM, 72(4), 1999, pp. 915-924
Risultati: 1-25 | 26-26