All Stories

  1. Benchmarking density functionals in conjunction with Grimme's dispersion correction for noble gas dimers (Ne2 , Ar2 , Kr2 , Xe2 , Rn2 )
  2. On the nonadditivity of the substituent effect in homo-disubstituted pyridines
  3. On the incorporation effect of the ring-junction heteroatom. The sEDA(III) and pEDA(III) Descriptors
  4. On the non-additivity of the substituent effect in ortho-, meta- and para-homo-disubstituted benzenes
  5. α-Amino Acids In Water: A Review Of VCD And ROA Spectra
  6. On tautomerism of diazinones
  7. Prediction of l-Methionine VCD Spectra in the Gas Phase and Water Solution
  8. A study on the stability, chirality, and theoretical spectra of the heterofullerenes C69X (X=N, P, As, B, Si, Ge)
  9. Structural changes of β-carotene and some retinoid pharmaceuticals induced by environmental factors
  10. On constitutional isomers and tautomers of oxadiazolones and their mono- and disulfur analogues (C2H2N2XY; X,Y=S,O)
  11. The sEDA() and pEDA() descriptors of the double bonded substituent effect
  12. Recent Advances in Raman Analysis of Plants: Alkaloids, Carotenoids, and Polyacetylenes
  13. Recent Advances in Raman Analysis of Plants: Alkaloids, Carotenoids, and Polyacetylenes
  14. Recent Advances in Raman Analysis of Plants: Alkaloids, Carotenoids, and Polyacetylenes
  15. On substituent effect on the benzodiazepinone system
  16. On Vibrational Circular Dichroism Chirality Transfer in Electron Donor–Acceptor Complexes: A Prediction for the Quinine···BF3 System
  17. One new and six known triterpene xylosides from Cimicifuga racemosa: FT-IR, Raman and NMR studies and DFT calculations
  18. Chirality Measures of α-Amino Acids
  19. Heteroatom Incorporation Effect in σ- and π-Electron Systems: The sEDA(II) and pEDA(II) Descriptors
  20. Tobacco alkaloids analyzed by Raman spectroscopy and DFT calculations
  21. On two alizarin polymorphs
  22. On Stability, Chirality Measures, and Theoretical VCD Spectra of the Chiral C58X2 Fullerenes (X = N, B)
  23. On chirality transfer in electron donor–acceptor complexes. A prediction for the sulfinimine···BF3 system
  24. The 1-deazapurine derivatives, tautomerism, substituent effect, and aromaticity: A computational study
  25. Formation of heavy adducts in esterification of acrylic acid: A DFT study
  26. Hydroxyquinolines: Constitutional isomers and tautomers
  27. Spectroscopic Studies on Bioactive Polyacetylenes and Other Plant Components in Wild Carrot Root
  28. Ab initio simulations of the NMR spectra of β-alanine conformers
  29. Theoretical Modeling of Molecular Spectra Parameters of Disubstituted Diacetylenes
  30. VCD Chirality Transfer: A New Insight into the Intermolecular Interactions
  31. Novel and unusual triterpene from Black Cohosh. Determination of structure of 9,10-seco-9,19-cyclolanostane xyloside (cimipodocarpaside) by NMR, IR and Raman spectroscopy and DFT calculations
  32. Development of new opioid agonist tachykinin antagonist chimeric compounds
  33. On tautomerism and substituent effect in 8-hydroxyquinoline-derived medicine molecules
  34. ChemInform Abstract: VCD Spectroscopy as a Novel Probe for Chirality Transfer in Molecular Interactions
  35. Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers
  36. Computational study of structure of a catalyst for Darzens asymmetric synthesis
  37. Mechanism of alkylation of toluene by ethene over Na atoms and Na2 molecules. A DFT study
  38. IR low-temperature matrix, X-ray and ab initio study on l-isoserine conformations
  39. VCD spectroscopy as a novel probe for chirality transfer in molecular interactions
  40. PROSPECTS FOR THE DETECTION OF INTERSTELLAR CYANOVINYLIDENE
  41. Interpretation of vibrational and NMR spectra of allyl acrylate: An evidence for several conformers
  42. Equilibrium mixture of the triisopropylbenzenes: A combined experimental and DFT study
  43. σ‐ and π‐electron contributions to the substituent effect: natural population analysis
  44. Side-chain alkylation of toluene with propene over a basic catalyst
  45. IR Low‐Temperature Matrix and ab Initio Study on β‐Alanine Conformers
  46. Ar-matrix IR spectra of 2-propanol and its OD, D7 and D8 isotopologues
  47. On isomers and tautomers of Nitro-1-deazapurine: A DFT study
  48. On tautomeric equilibria in the guanazole molecule. A DFT study
  49. A DFT modelling of the Darzens reaction
  50. Variation of BCP ellipticities in the course of the pericyclic and pseudopericyclic [2+2] cycloaddition reactions of cumulenes
  51. Density Functional Theory Study on Vibrational Circular Dichroism as a Tool for Analysis of Intermolecular Systems:  (1:1) Cysteine−Water Complex Conformations
  52. Alkylation of the toluene methyl group: A DFT study
  53. Mono-, di-, and tri-tert-butyl ethers of glycerol
  54. Theoretical Prediction and the First IR Matrix Observation of Several L‐Cysteine Molecule Conformers
  55. Cysteine conformations revisited
  56. The platinum complexes with histamine: Pt(II)(Hist)Cl2, Pt(II)(Iodo-Hist)Cl2 and Pt(IV)(Hist)2Cl2
  57. Vibrational modes of 2,6-, 2,7-, and 2,3-diisopropylnaphthalene. A DFT study
  58. An ab Initio Study on the Allene−Isocyanic Acid and Ketene−Vinylimine [2 + 2] Cycloaddition Reaction Paths
  59. DFT study of vibrational circular dichroismspectra ofd-lactic acid–water complexes
  60. Reaction Paths of the [2 + 2] Cycloaddition of XCY Molecules (X, Y = S or O or CH2). Ab Initio Study
  61. Model Carbyne vs. Ideal and DNA Catenanes.
  62. Low inversion energy barrier of cytisine NH group—an explanation for the FT-IR bands splitting
  63. Model Carbyne vs Ideal and DNA Catenanes
  64. On the tautomerism, planarity, and vibrations of phospholes
  65. Vibrational spectra of isopropyl alcohol interacting with metal oxides. A DFT study
  66. Tautomerism of 1,3-diphospholes
  67. Ar-Matrix IR Spectra of 5-Halouracils Interpreted by Means of DFT Calculations
  68. Interaction of sulfinimines with boron trifluoride. A theoretical study
  69. Equilibrium mixture of the diisopropylbenzenes: a DFT study
  70. Experimental (FT-IR and Raman) and theoretical (DFT) studies on the vibrational dynamics in cytisine
  71. DFT studies on tautomerism of C5-substituted 1,2,4-triazoles
  72. Theoretical studies on tautomerism and IR spectra of pyrazole derivatives
  73. Search for IR spectral features of less-abundant diisopropylnaphthalenes based on comparison of theoretical and experimental spectra
  74. VCD technique in determining intermolecular H-bond geometry: a DFT study
  75. On dicyclopentadiene isomers
  76. Chiral allenes: theoretical VCD and IR spectra
  77. On theoretical VCD, IR, and Raman spectra of (+)-hexahelicene in the ν(C–H) region
  78. DFT studies on tautomerism of C5-substituted 1,2,3-triazoles
  79. Density functional IR, Raman, and VCD spectra of halogen substituted β-lactams
  80. Theoretical and experimental 1H, 13C and 15N NMR spectra of monomethyl substituted tetramethyl 9aH- and 4H-quinolizine-1,2,3,4-tetracarboxylate
  81. Spectroscopic identification of AZT derivative obtained from biotransformation of AZT by Stenotrophomonas maltophilia
  82. Structural dependence of thermodynamic stability of unbranched catacondensed benzenoid hydrocarbons
  83. HCNCC – the possible isomer of cyanoacetylene
  84. Conformation and tautomerism of the cimetidine molecule: a theoretical study
  85. DFT conformation and IR spectra of 1,1-dicarboxycyclobutane
  86. Family of the estradiol chiral stereoisomers—can they all exist?
  87. Comparison of calculated structural parameters and infrared spectra with experimental data for dimeric dibenzyl carbamic acid
  88. On Conformation and Hydrogen Bonding in Vigabatrin Amino Acid Molecule
  89. Erratum to “On theoretical VCD, IR and Raman spectra of model chiral right-hand trefoil knots” [J. Mol. Struct. 563–564 (2001) 309–313]
  90. ChemInform Abstract: The Belt and Moebius Isomers of the Coronene Molecule.
  91. Theoretical IR spectra and stability of carbamic acid complexes
  92. Theoretical studies on the oxetane⋯HCl and thietane⋯HCl complexes
  93. Theoretical estimation of isomeric composition of cymenes in equilibrium mixture
  94. A theoretical study on the stability and spectra of cycloaddition products: Methylene-β-lactam isomers
  95. On the qualitative theoretical NMR chemical shifts of model carbyne catenanes and knots
  96. Theoretical study on stability and NMR chemical shifts of the diketene molecule, its isomers and their mono- and disulphur analogues
  97. Theoretical studies on tautomerism and IR spectra of C-5 substituted imidazoles
  98. Studies on diisopropylnaphthalene substitutional isomerism
  99. Theoretical IR, Raman and NMR spectra of 1,2- and 1,3-dimethylenecyclobutane
  100. (Solid + liquid) equilibria, i.r., and semi-empirical studies of carbazole with selected tertiary amides
  101. Application of the impulse oscillation model for modelling the formation of peroxocarbonates via carbon dioxide reaction with dioxygen transition metal complexes
  102. Theoretical IR and Raman spectra of diketene and its 3-methylene isomer
  103. Theoretical IR spectra of the (2:1) ammonia–carbon dioxide system
  104. Structure and Energetics of the Weakly Bound NH3···H2O Complex
  105. Theoretical vibrational spectra of diformates: Diformate anion
  106. The granny and square carbyne knots: Theoretical NMR spectra
  107. Theoretical and experimental 1H, 13C, 15N, and 17O NMR spectra of 5-nitro, 5-amino, and 5-carboxy uracils
  108. ChemInform Abstract: Carbyne Trefoil Knots — Are They Stable Enough to Exist?
  109. Vibrational spectra of 5-halogenouracils part II—solids
  110. The urea–phenol(s) systems
  111. Genistein complexes with amines: structure and properties
  112. Tautomeric azo-hydrazo equilibria in 8-arylazotheophyllines: theoretical and experimental studies
  113. Ab initio study on the 1:2 reaction of CO2 with dimethylamine
  114. Tautomerism of histamine revisited
  115. Tormentoside and Two of its Isomers Obtained from the Rhizomes of Potentilla erecta
  116. Background elimination in three-dimensional spectroscopy using the intensian method
  117. Infrared study on the double hydrogen bond between the urea molecule and halogenated aliphatic hydrocarbon solvents
  118. Autostandard Method: Quantitative IR Multicomponent Analysis for Films with Indeterminate Pathlength
  119. IR study of CH2X2 double hydrogen bonding
  120. The IR evidence of H2O-aromatic hydrocarbons single hydrogen bond
  121. Infrared evidence for CO2 electron donor—acceptor complexes
  122. IR study on double hydrogen bonding in dichloromethane
  123. Theory of the intensian method
  124. Studies on curing urethane prepolymers with aniline–formaldehyde resins
  125. Asymmetric stretching vibration of CO2 occluded in halogen salts of alkaline metals