933 results on '"Lukeš, Vladimír"'
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52. Substitution and torsional effects on the energetics of homolytic N–H bond cleavage in diphenylamines
53. The ab initio study of halogen and hydrogen σN-bonded para-substituted pyridine⋯(X2/XY/HX) complexes
54. Homogenized Perforated Interface in Acoustic Wave Propagation – Modeling and Optimization
55. Degradation Mechanisms of 4,7-Dihydroxycoumarin Derivatives in Advanced Oxidation Processes: Experimental and Kinetic DFT Study
56. PERSITALTIC DRIVEN FLOWS IN PIEZOELECTRIC POROUS DYNAMIC METAMATERIALS - HOMOGENIZATION BASED MODELLING
57. Spectroscopic Behavior Differences between Lumazine and Alloxazine in the Dmso-Water Mixture
58. Theoretical insight on model linear oligomers and their ring-fused analogs used in organic electronics
59. Regioregular electrochromic polymers based on thienyl derivatives of fluorescent pyrene monomers: Optical properties, spectroelectrochemistry and quantum chemical study
60. Shape Optimization for Microstructure Design of Porous Materials Described by the Biot model in the Homogenization Framework
61. Towards Image-Based Analysis of the Liver Perfusion Using a Hierarchical Flow Model
62. Theoretical and experimental study of donor-bridge-acceptor system: model 2-[5-(9H-fluoren-9-ylidenemethyl)thiophen-2-yl]-1,3,4-oxadiazole derivatives
63. Charged states in diphenylamino endcapped thiophenes with a 1,4-phenylene core: In situ electron spin resonance/ultraviolet–visible–near infrared and nuclear magnetic resonance spectroelectrochemistry and quantum chemical study
64. Quantum chemical and experimental study of 1,2,4-trihydroxy-para-menthane
65. Homolytic N–H bond cleavage in anilines: Energetics and substituent effect
66. Vibrational Beating in Two-Dimensional Electronic Spectra
67. Solvent effect on the anodic oxidation of tannic acids: EPR/UV–Vis spectroelectrochemical and DFT theoretical study
68. Modeling Tissue Perfusion Using a Homogenized Model with Layer-wise Decomposition
69. Electronic ground state conformers of β-carotene and their role in ultrafast spectroscopy
70. On the enthalpies of homolytic and heterolytic S–H bond cleavage in para and meta substituted thiophenols
71. Theoretical study of structural and optical properties of lithium cation complexes with dimethyl sulfoxide
72. Theoretical and spectroscopic study of ethyl 1,4-dihydro-4-oxoquinoline-3-carboxylate and its 6-fluoro and 8-nitro derivatives in neutral and radical anion forms
73. Homogenization of large deforming fluid-saturated porous structures
74. Radical anions of quinoxalines (an in situ electron paramagnetic resonance spectroelectrochemical and theoretical study)
75. 5,7,8,10,15,17,18,20-Octaphenyl-21,23-dithiaporphyrin: synthesis, structure and spectroelectrochemistry
76. Physicochemical and biological properties of luteolin-7-O-β-d-glucoside (cynaroside) isolated from Anthriscus sylvestris (L.) Hoffm.
77. Photoinduced processes of 3-substituted 6-fluoro-1,4-dihydro-4-oxoquinoline derivatives: A theoretical and spectroscopic study
78. On the geometrical structure and spectral properties of pyrene monomer and sterically constrained intramolecular pyrene dimers
79. Study of the solvent effect on the enthalpies of homolytic and heterolytic N–H bond cleavage in p-phenylenediamine and tetracyano- p-phenylenediamine
80. Effects of the CN and NH 2 substitutions on the geometrical and optical properties of model vinylfluorenes, based on DFT calculations
81. On the energetics of radical adduct formation of OH• with phenol analogs and aniline
82. Synthesis and Optical Properties of Various Thienyl Derivatives of Pyrene
83. Theoretical study of structural and optical properties of regioregular head-to-tail oligo (3- n-octylthiophene) and related star molecules
84. Theoretical study of structure and electronic properties of cyano-substituted pyrroles
85. Theoretical investigation of the structure and the electron-vibrational dynamics of 9,9′-spirobifluorene
86. Ab initio study of Hg( 1S 0)⋯ [formula omitted] van der Waals complex
87. Vibronic modulation of lineshapes in two-dimensional electronic spectra
88. DFT/B3LYP study of tocopherols and chromans antioxidant action energetics
89. DFT/B3LYP study of the substituent effect on the reaction enthalpies of the individual steps of sequential proton loss electron transfer mechanism of phenols antioxidant action: Correlation with phenolic C [sbnd]O bond length
90. Thermochromism of bithiophenes and internal aromatic chain rotation
91. Intermolecular and intramolecular coupling in charged monosubstituted hexapyrrolylbenzenes
92. On the NH and CH acidities of toluidine isomers: theoretical description and practical consequences for the synthesis of certain aniline dyes
93. Numerical modelling and homogenized constitutive law of large deforming fluid saturated heterogeneous solids
94. Study of gas-phase O–H bond dissociation enthalpies and ionization potentials of substituted phenols – Applicability of ab initio and DFT/B3LYP methods
95. The experimental and theoretical characterisation of the phenyl-perfluorophenyl π–π and hydrogen bond interactions in the aldimine co-crystal
96. Density functional study of structural and opto-electronical properties of fluoranthenopyracylene oligomers in their neutral and oxidized forms
97. DFT/B3LYP study of O–H bond dissociation enthalpies of para and meta substituted phenols: Correlation with the phenolic C–O bond length
98. Study of N–H, O–H, and S–H bond dissociation enthalpies and ionization potentials of substituted anilines, phenols, and thiophenols
99. The applicability of AM1 and PM3 semi-empirical methods for the study of N–H bond dissociation enthalpies and ionisation potentials of amine type antioxidants
100. Thermodynamic prediction of proton and hydrogen atom abstraction in dehydroascorbic acid and its bicyclic form
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