All Stories

  1. Impact of synthesis methods and coordination agents on the structure, morphology, and luminescent efficiency of triple-doped Nd3+, Yb3+ and Tm3+ yttrium orthovanadate
  2. The Effect of Sulphur Atoms on the Structure of Biomolecule 2-Thiocytosine in the Gas-Phase, Solid-State, and Hydrated Forms and in DNA–DNA Microhelices as Compared to Canonical Ones
  3. Effect of Lanthanide Ions and Triazole Ligands on the Molecular Properties, Spectroscopy and Pharmacological Activity
  4. Study of the Molecular Architectures of 2-(4-Chlorophenyl)-5-(pyrrolidin-1-yl)-2H-1,2,3-triazole-4-carboxylic Acid Using Their Vibrational Spectra, Quantum Chemical Calculations and Molecular Docking with MMP-2 Receptor
  5. Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity
  6. Peculiarities of the Spatial and Electronic Structure of 2-Aryl-1,2,3-Triazol-5-Carboxylic Acids and Their Salts on the Basis of Spectral Studies and DFT Calculations
  7. Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1,2,3-Triazole-4-carboxylic Acids Fine Structures Analysis
  8. New magnetic-fluorescent bifuntional (Y0.9Ln0.1VO4/Fe3O4)@SiO2 and [(Y0.9Ln0.1VO4@SiO2)/Fe3O4@SiO2] materials
  9. Developments in the Application of 1,2,3-Triazoles in Cancer Treatment
  10. Degradation of Human Serum Albumin by Infrared Free Electron Laser Enhanced by Inclusion of a Salen-Type Schiff Base Zn (II) Complex
  11. Investigation by DFT Methods of the Damage of Human Serum Albumin Including Amino Acid Derivative Schiff Base Zn(II) Complexes by IR-FEL Irradiation
  12. Effect of the sulfur atom on S2 and S4 positions of the uracil ring in different DNA:RNA hybrid microhelixes with three nucleotide base pairs
  13. FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures
  14. FT-IR and FT-Raman spectra of 5-chlorocytosine: Solid state simulation and tautomerism. Effect of the chlorine substitution in the Watson-Crick base pair 5-chlorodeoxycytidine-deoxyguanosine
  15. Femtosecond laser reshaping yields gold nanorods with ultranarrow surface plasmon resonances
  16. Applications of the computational chemistry to the interpretation of the vibrational spectroscopy
  17. Simulation of the solid state and the first and second hydration shell of the xanthine oxidase inhibitor allopurinol: Structures obtained using DFT and MP2 methods
  18. 6-Aminouracil: Geometries and spectra in the isolated state and in the solid state simulation. A comparison with 5-aminouracil
  19. Theoretical Interpretation of Polarized Light-Induced Supramolecular Orientation on the Basis of Normal Mode Analysis of Azobenzene as Hybrid Materials in PMMA with Chiral Schiff Base Ni(II), Cu(II), and Zn(II) Complexes
  20. A DFT analysis of the molecular structure, vibrational spectra and other molecular properties of 5-nitrouracil and comparison with uracil
  21. Density Functional Computations on 6-Aminouracil: Effect of Amino Group in the 6th Position on the Watson–Crick Base Pair Uridine–Adenosine
  22. FT-IR and FT-Raman spectra, MEP and HOMO–LUMO of 2,5-dichlorobenzonitrile: DFT study
  23. FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods
  24. FT-IR and FT-Raman spectra of 6-chlorouracil: Molecular structure, tautomerism and solid state simulation. A comparison between 5-chlorouracil and 6-chlorouracil
  25. Research Strategies Developed for the Treatment of Alzheimer’s Disease. Reversible and Pseudo-Irreversible Inhibitors of Acetylcholinesterase: Structure-Activity Relationships and Drug Design
  26. Conformational Analysis, Molecular Structure and Solid State Simulation of the Antiviral Drug Acyclovir (Zovirax) Using Density Functional Theory Methods
  27. Conformational analysis of the anti-HIV Nikavir prodrug: comparisons with AZT and Thymidine, and establishment of structure–activity relationships/tendencies in other 6′-derivatives
  28. FT-IR, FT-Raman spectra and other molecular properties of 2,4- dichlorobenzonitrile: A interpretation by a DFT study
  29. Structure and conformational analysis of the anti-HIV reverse transcriptase inhibitor AZT using MP2 and DFT methods. Differences with the natural nucleoside thymidine. Simulation of the 1st phosphorylation step with ATP
  30. Research Strategies Developed for the Treatment of Alzheimer’s Disease. Reversible and Pseudo-Irreversible Inhibitors of Acetylcholinesterase: Structure-Activity Relationships and Drug Design
  31. Effect of the microhydration on the tautomerism in the anticarcinogenic drug 5-fluorouracil and relationships with other 5-haloderivatives
  32. FT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: A DFT study
  33. Vibrational spectral investigations and density functional theory study of 4-Formylbenzoic acid
  34. Molecular structure of the nucleoside analogue inosine using DFT methods: Conformational analysis, crystal simulations and possible behaviour
  35. The biomolecule of 5-bromocytosine: FT-IR and FT-Raman spectra and DFT calculations. Identification of the tautomers in the isolated state and simulation the spectra in the solid state
  36. Molecular structure differences between the antiviral Nucleoside Analogue 5-iodo-2′-deoxyuridine and the natural nucleoside 2′-deoxythymidine using MP2 and DFT methods: conformational analysis, crystal simulations, DNA pairs and possible behaviour
  37. 2-Amino-3,5-dichlorobenzonitrile: DFT calculations in the monomer and dimer forms, FT-IR and FT-Raman spectra, molecular geometry, atomic charges and thermodynamical parameters
  38. Simulation of a tetramer form of 5-chlorouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations
  39. Anticancer drug IUdR and other 5-halogen derivatives of 2′-deoxyuridine: conformers, hydrates, and structure–activity relationships
  40. Structure–activity relationships of the antiviral D4T and seven 4′-substituted derivatives using MP2 and DFT methods
  41. Solid state simulation of tetramer form of 5-aminoorotic acid: The vibrational spectra and molecular structure study by using MP2 and DFT calculations
  42. Structure of the antiviral stavudine using quantum chemical methods: Complete conformational space analysis, 3D potential energy surfaces and solid state simulations
  43. Vibrational spectra, tautomerism and thermodynamics of anticarcinogenic drug: 5-Fluorouracil
  44. Structure and conformational analysis of the anti-HIV AZT 5′-aminocarbonylphosphonate prodrug using DFT methods
  45. Density functional theory calculations and vibrational spectral analysis of 3,5-(dinitrobenzoic acid)
  46. Tautomerism in 5-Bromouracil: Relationships with Other 5-Haloderivatives and Effect of the Microhydration
  47. DFT calculation of four new potential agents muscarinic of bispyridinium type: structure, synthesis, biological activity, hydration, and relations with the potents W84 and DUO-3O
  48. Hydration Analysis of Antiviral Agent AZT by Means of DFT and MP2 Calculations
  49. ChemInform Abstract: Conformational Study of Several Diazabicyclanols by the AM1 Method.
  50. ChemInform Abstract: The Prediction of Vibrational Spectra: The Use of Scale Factors
  51. Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives
  52. Simulation of a tetramer form of 5-iodouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations
  53. Quantum Chemical Scaling and Its Importance: The Infrared and Raman Spectra of 5-Bromouracil
  54. Tautomerism of the natural thymidine nucleoside and the antiviral analogue D4T. Structure and influence of an aqueous environment using MP2 and DFT methods
  55. Hydrogen Bond Analysis of L-Ascorbic Acid: Ab Initio Study
  56. FT-IR and FT-Raman spectra of complex of La(III) with 6-aminouracil
  57. FT-IR and FT-Raman Spectra of 2, 6-Difluorobenzonitrile
  58. FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil
  59. Raman and Infrared Spectra of Hydrated 2,4-Dithiouracil Molecule
  60. Raman And Infrared Spectra Of Hydrated 5-Nitrouracil Molecule
  61. Simulation of the First Hydration Shell of Nucleosides D4T and Thymidine: Structures Obtained Using MP2 and DFT Methods
  62. On the Connection between the Complexation and Aggregation Thermodynamics of Oxyethylene Nonionic Surfactants
  63. FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil
  64. Studying the transfer process of a gemini surfactant from water to β-cyclodextrin at a molecular level
  65. FTIR and FT-Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5-bromouracil
  66. Geometrical parameters, vibrational wavenumbers, and relationships established with six difluorobenzonitriles
  67. Unexpected binding mode of gemini surfactants and γ-cyclodextrin: DOSY as a tool for the study of complexation
  68. 4-Aminobenzonitrile:ab initio calculations, FTIR and Raman spectra
  69. IR and Raman spectra, density functional computations of vibrational spectrum, molecular geometry, atomic charges, and some molecular properties of 3-aminobenzonitrile molecule
  70. Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives
  71. Benzonitriles: Survey of Their Importance and Scaling of Their Vibrational Frequencies
  72. Vibrational frequencies and structure of 2-thiouracil by Hartree–Fock, post-Hartree–Fock and density functional methods
  73. Benzonitriles: Survey of their importance and scaling of their vibrational frequencies
  74. Accurate scaling of the vibrational spectra of aniline and several derivatives
  75. 3,5-Difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra
  76. The hydration effect on the uracil frequencies: an experimental and quantum chemical study
  77. Quantum chemical predictions of the vibrational spectra of polyatomic molecules.
  78. Study of phenothiazine andN-methyl phenothiazine by infrared, raman,1H-, and13C-NMR spectroscopies
  79. Theoretical quantum chemical study of benzoic acid: Geometrical parameters and vibrational wavenumbers
  80. Quantum chemical study of several monocyclic complex β-lactam C-3, C-4, and N-derivatives, and β-ring model molecules
  81. Ab initio calculations, FTIR and Raman spectra of 2,3-difluorobenzonitrile
  82. Laser Raman and IR spectra and force fields for 2,4-dichlorobenzonitrile
  83. FTIR study of five complex β-lactam molecules
  84. Ab initio study of geometrical structures of SiH3–XH silanes
  85. FTIR and FT-Raman spectra of 5-methyluracil (thymine)
  86. Fourier transform Raman spectrum andab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some molecular properties of the anticarcinogenic drug 5-fluorouracil
  87. Geometry and frequencies of the halothane molecule
  88. Inter-relationships between the geometrical parameters of the amino group in several para -substituted anilines
  89. A reinvestigation of the molecular structure of dimethyl- N -nitramine by gas electron diffraction, ab initio calculations of the molecular geometry and the force field and vibrational spectra
  90. A comparative study of the scaled vibrational frequencies in the local anesthetics procaine, tetracaine and propoxycaine by means of semiempirical methods: AM1, PM3 and SAM1
  91. Infrared Study of Phenothiazine and N-Methyl Phenothiazine
  92. Quantum Chemical Predictions of the NMR Spectrum of Phenothiazine and N-Methyl Phenothiazine
  93. Synthesis and characterisation of complex of Cu(II) with 5-azauracil
  94. Synthesis and characterisation of complex of Cu(II) with 5-carboxy-2-thiouracil
  95. Synthesis and characterisation of complex of Cu(II) with 6-azauracil
  96. Uracil molecule: the transferability of the scale factors for the prediction of the infrared spectra
  97. Vibrational study of 3-methyluracil
  98. Vibrational study of α- and γ-pyridone
  99. A Spectroscopic Study of Several β-Lactams by FT-IR and Theoretical Methods
  100. A Study of Para-Aminobenzoic Acid: Structure, Frequencies, Torsion and Inversion Barriers of the Amino Group
  101. Effect of Electron Correlation on Interpretation of Vibrational Spectra and on Energy Barrier and Structural Parameter Estimates for Simplest Amines
  102. Frequencies and Structure of the 1,3-Deimethyluracil Devier
  103. Infrared Scaled Frequencies by Semiempirical Methods in Several Local Anesthetics of Procaine Type
  104. Neutral and Dipolar forms of Meta-Aminobenzoic Acid
  105. Characterization of the β-Lactam Ring Fundamental Vibrations by Ab Initio and FT-IR Methods
  106. Comparison Between the IR Spectra and the Structure of the Two Conformations of a Diazabicyclanol
  107. Dimer form of 1,3-dimethyluracil studied by theAM1 semiempirical method
  108. Infrared and Raman Study of the Local Anesthetic Procaine
  109. Eclipsed and staggered conformations of (SIH3)2F+: An ab initio study
  110. Inverse bond length/bond angle relationships
  111. Spectroscopy of p-Methoxybenzoic Acid: An AM1 and ab Initio Study
  112. Vibrational frequencies, conformations and geometry of procaine
  113. Structure and spectral characteristics of o-aminobenzoic acid by AM1
  114. An AM1 study of structure and conformational isomerism in bicyclo[3.3.1]nonane and several 3,7-diaza derivatives
  115. Infrared and Raman Study of Benzocaine Hydrochloride
  116. Theoretical prediction of the vibrational spectrum, geometry, and scaled quantum mechanical (SQM) force field of phenylsilane, C6H5SiH3
  117. Nonempirical quantum chemical calculation for nitramide, its chloro- and methyl-substituted derivatives. I. Structure of equilibrium forms
  118. A comparative study of the procaine—H+ structures. Interpretation of the procaine hydrochloride spectra by AM1
  119. AM1 study of several diazabicyclanones
  120. Conformational study of several diazabicyclanols by the AM1 method
  121. A comparative study of the vibrational frequencies and intensities in benzocaine by means of semiempirical methods: AM1, MINDO/3 and MNDO
  122. Structural and vibrational study of the 3,7-dimethyl-3,7- diazabicyclo [3.3.1] nonan-9-ol molecule by the AM1 method
  123. Conformational changes by ring puckering and inversion in 1,3,2-dioxaphospholene
  124. Raman spectra and vibrational analysis for benzocaine
  125. Calculation of the transitions in the amine inversion vibration of some local anesthetics
  126. Infrared study of some solid local anesthetics
  127. Laser Raman spectroscopy of some local anesthetics