All Stories

  1. Multi-channel electroluminescence of CdTe/CdS core-shell quantum dots implemented into a QLED device
  2. Computational study of the structure and magnetic properties of the weakly-coupled tetranuclear square-planar complex of Cu(II) with a tetraporphyrin sheet
  3. Enzymatic spin-catalysis in flavin-containing oxidases and magnetic orientation of birds
  4. BaZrO 3 perovskite nanoparticles as emissive material for organic/inorganic hybrid light-emitting diodes
  5. Theory and Calculation of the Phosphorescence Phenomenon
  6. Spin-orbit coupling mechanism of singlet oxygen
  7. Analysis of the electronic, IR, and 1H NMR spectra of conjugated oligomers based on 4,4'-triphenylamine vinylene
  8. Anion-induced exchange interactions in binuclear complexes of Cu(II) with flexible hexadentate bispicolylamidrazone ligands
  9. Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene
  10. Ab Initio Study of Electronic States of Astrophysically Important Molecules
  11. Spin-dependent effects in ethylene polymerization with bis(imino)pyridine iron(II) complexes
  12. Quantum-chemical study of the structure and magnetic properties of mono- and binuclear Cu(II) complexes with 1,3-bis(3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl)propane
  13. Highly Luminous Sky-Blue Organic Light-Emitting Diodes Based on the Bis[(1,2)(5,6)]indoloanthracene Emissive Layer
  14. Analysis of Dissociation—Recombination Processes for the CO2 Molecule with the Spin—Orbit Coupling Taken into Account
  15. Aromaticity of the doubly charged [8]circulenes
  16. Benzoannelated aza-, oxa- and azaoxa[8]circulenes as promising blue organic emitters
  17. Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues
  18. Electroluminescence of Halogen Complexes with Monovalent Copper: OLED Devices and DFT Modeling
  19. Nine-ring angular fused biscarbazoloanthracene displaying a solid state based excimer emission suitable for OLED application
  20. Structure and spectroscopic characterization of tetrathia- and tetraselena[8]circulenes as a new class of polyaromatic heterocycles
  21. Structure and spectral and luminescence properties of the trinuclear zinc complex with (E)-5-((2,6-diethylphenylimino)methyl)-2-methylquinolin-8-ol: Experimental and DFT study
  22. Absolute effective cross sections of ionization of adenine and guanine molecules by electron impact
  23. The effect of a heteroatom on the structure and vibrational spectra of Heteroannulated tetraphenylenes
  24. DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck–Condon and Herzberg–Teller approaches including Duschinsky effect
  25. Features of terahertz adsorption and Raman scattering of mineralocorticoid hormones
  26. Synthesis and spectroscopic characterization of a new (aryl-SCN)n polymer: Polythiocyanatohydroquinone
  27. Electronic structure, aromaticity and spectra of hetero[8]circulenes
  28. Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization
  29. Quantum-chemical investigation of the structure and electronic absorption spectra of symmetric triphenylamine oligomers conjugated to vinylene, imine, azine, and ethynylene groups
  30. Synthesis and properties of synthetic fulvic acid derived from hematoxylin
  31. Computational and Experimental Investigation of the Optical Properties of the Chromene Dyes
  32. A combined experimental and density functional study of 1-(arylsulfonyl)-2-R-4-chloro-2-butenes reactivity towards the allylic chlorine
  33. Temperature effects in low-frequency Raman spectra of corticosteroid hormones
  34. Tuning optical and electronic properties of poly(4,4'-triphenylamine vinylene)s by post-modification reactions
  35. Mixing of Phosphorescent and Exciplex Emission in Efficient Organic Electroluminescent Devices
  36. Thermally accessible triplet state of π-nucleophiles does exist. Evidence from first principles study of ethylene interaction with copper species
  37. Alkali and alkaline-earth metal complexes with tetraoxa[8]circulene sheet: a computational study by DFT and QTAIM methods
  38. A DFT and QTAIM study of the novel d-block metal complexes with tetraoxa[8]circulene-based ligands
  39. N-annelated perylenes as effective green emitters for OLEDs
  40. Plasmon amplification and quenching of the fluorescence and phosphorescence of anionic and cationic dyes in various media
  41. Spin-orbit coupling and dissociation of CO2 molecules
  42. Tetrathio and Tetraseleno[8]circulenes: Synthesis, Structures, and Properties
  43. Theoretical Study of Relationships between Structural, Optical, Energetic, and Magnetic Properties and Reactivity Parameters of Benzidine and Its Oxidized Forms
  44. DFT characterization of a new possible graphene allotrope
  45. The singlet–triplet energy splitting of π-nucleophiles as a measure of their reaction rate with electrophilic partners
  46. Electronic descriptors for analytical use of the benzidine-based compounds and the mechanism of oxidative coupling of anilines
  47. The Electronic Structure of Heteroannelated Cyclooctatetraenes and their UV-Vis Absorption Spectra
  48. Efficient “Warm-White” OLEDs Based on the Phosphorescent bis-Cyclometalated iridium(III) Complex
  49. Fragmentation of the adenine and guanine molecules induced by electron collisions
  50. Quantum-chemical simulation of the synthesis of structural fragments of humic substances analogs
  51. State-Dependent Global and Local Electrophilicity of the Aryl Cations
  52. A study of the role played by the Hartree-Fock orbital exchange in the formation of the energy of the first singlet charge-transfer excited state by the example of JK-62 and JK-201 sensitizing dye molecules
  53. The size-controllable, one-step synthesis and characterization of gold nanoparticles protected by synthetic humic substances
  54. Principles of phosphorescent organic light emitting devices
  55. Design of nanoscaled materials based on tetraoxa[8]circulene
  56. Aromaticity of the planar hetero[8]circulenes and their doubly charged ions: NICS and GIMIC characterization
  57. The art of the possible: computational design of the 1D and 2D materials based on the tetraoxa[8]circulene monomer
  58. A comparative study of the electronic structure and spectra of tetraoxa[8]circulene and octathio[8]circulene
  59. Highly Efficient Blue Organic Light-Emitting Diodes Based on Intermolecular Triplet–Singlet Energy Transfer
  60. Diazadioxa[8]circulenes: Planar Antiaromatic Cyclooctatetraenes
  61. Structure and electronic absorption spectra of isotruxene dyes for dye-sensitized solar cells: Investigation by the DFT, TDDFT, and QTAIM methods
  62. Analysis of intermolecular interactions in progesterone and 17α-hydroxyprogesterone crystals
  63. Structural and Electronic Properties of Poly(9,9-dialkylfluorene)-Based Alternating Copolymers in Solution: An NMR Spectroscopy and Density Functional Theory Study
  64. Single crystal architecture and absorption spectra of octathio[8]circulene and sym-tetraselenatetrathio[8]circulene: QTAIM and TD-DFT approach
  65. Structure of zinc complexes with 3-(pyridin-2-yl)-5-(arylideneiminophenyl)-1H-1,2,4-triazoles in different tautomeric forms: DFT and QTAIM study
  66. Theoretical study of the triplet state aryl cations recombination: A possible route to unusually stable doubly charged biphenyl cations
  67. Electron density distribution in the ethylene complexes with Pd-containing bimetallic clusters
  68. Spectroscopy study of silver nanoparticles fabrication using synthetic humic substances and their antimicrobial activity
  69. Raman spectra of alkyl-substituted azaoxa[8]circulenes: DFT calculation and experiment
  70. Comparative computational IR, Raman and phosphorescence study of Ru- and Rh-based complexes
  71. The FTIR spectra of substituted tetraoxa[8]circulenes and their assignments based on DFT calculations
  72. Azatrioxa[8]circulenes: Planar Anti-Aromatic Cyclooctatetraenes
  73. Triplet State Phosphorescence in Tris(8-hydroxyquinoline) Aluminum Light Emitting Diode Materials
  74. Dioxygen spectra and bioactivation
  75. Quantum-chemical investigation of the structure and electronic absorption spectra of electroluminescent zinc complexes
  76. Kinetic and mechanism formation of silver nanoparticles coated by synthetic humic substances
  77. Raman spectra of tetraoxa[8]circulenes. p-dinaphthalenodiphenylenotetrafuran and its tetraalkyl derivatives (DFT study and experiment)
  78. Nucleus-independent chemical shift criterion for aromaticity in π-extended tetraoxa[8]circulenes
  79. DFT and QTAIM study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure
  80. Theoretical investigation of the structure and electronic absorption spectrum of a complex zinc bis-[8-(3,5-difluorophenylsulfanylamino)quinolinate]
  81. Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes
  82. Application of Bader’s atoms in molecules theory to the description of coordination bonds in the complex compounds of Ca2+ and Mg2+ with methylidene rhodanine and its anion
  83. Structure and spectral properties of triphenylamine dye functionalized with 3,4-propylenedioxythiophene
  84. Structure and intramolecular stabilization of geometric isomers of Bi- and trithiazolidine-4-ones and their methyl derivatives: A DFT and QTAIM study
  85. Synthesis of nanostructured polymetallic composites based on palladium and quantum-chemical simulation of initial stages of the process
  86. Spin-spin and spin-orbit interactions in nanographene fragments: A quantum chemistry approach
  87. A quantum chemical study of the structure of O=NO-ON=O peroxide and the reaction mechanism of no oxidation in the gas phase
  88. Structure and spectral properties of truxene dye S5
  89. Synthesis and properties of synthetic analogs of natural humic acids
  90. Electronic structure and spectral properties of the triarylamine-dithienosilole dyes for efficient organic solar cells
  91. Theoretical study of the dimerization of rhodanine in various tautomeric forms
  92. Stabilizing hydrogen-hydrogen interactions in cationic indopolycarbocyanine dyes
  93. DFT study of electronic structure and optical properties of some Ru- and Rh-based complexes for dye-sensitized solar cells
  94. Density functional study of ortho-substituted phenyl cations in polar medium and in the gas phase
  95. Study of structure and spectral characteristics of the binuclear zinc complex with (E)-2-({2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenylimino}methyl)phenol
  96. Density Functional Theory Study of Photophysical Properties of Iridium(III) Complexes with Phenylisoquinoline and Phenylpyridine Ligands
  97. Density functional theory study of electronic structure and spectra of tetraoxa[8]circulenes
  98. IR, Raman and UV–vis spectra of the Ru(II) cyano complexes studied by DFT
  99. DFT calculations of the intermediate and transition state in the oxidation of NO by oxygen in the gas phase
  100. Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine-Substituted Phenylpyridine Ligands
  101. DFT-based thermodynamics of fenton reactions rejects the ‘pure’ aquacomplex models
  102. Quantum-chemical study of effect of conjugation on structure and spectral properties of C105 sensitizing dye
  103. Theoretical study of the models of Ca2+ and Mg2+ ions binding by the methylidene rhodanine neutral and anionic forms
  104. Quantum-chemical study of structure and spectral properties of triphenylamine-rhodanine dye 2-(5-(4-(diphenylamine)benzylidene)-4-oxo-2-thioxothiazolidine-3-yl) acetic acid
  105. Spin–spin coupling in 3b2 state of oxyallyl – A comparative study with trimethylenemethane
  106. Photochemical Water Decomposition in the Troposphere: DFT Study with a Symmetrized Kohn-Sham Formalism
  107. Theoretical study of the conformational structure and thermodynamic properties of 5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine and ethyl-5-(4-oxo-1,3-thiazolidine-2-ylidene)-rhodanine-3-acetic acid as acceptor groups of indoline dyes
  108. Investigation of spectral features of progesterone, 17a-hydroxyprogesterone and cortisone in THz range
  109. Fluorescence and FTIR Spectra Analysis of Trans-A2B2-Substituted Di- and Tetra-Phenyl Porphyrins
  110. About possibility of the triplet mechanism of the Meerwein reaction
  111. Vibrational spectra of corticosteroid hormones in the terahertz range
  112. Terahertz time-domain spectroscopy of testosterone, estradiol and estriol
  113. Study of IR spectrum of the testosterone and ethyniltestosterone by quantum-chemical density functional theory
  114. Quantum-chemical study of the structure and optical properties of sensitized dyes of an indoline-thiazolidine series
  115. Structure and spectral properties of phenyldiazonium tetrachlorocuprate (II)
  116. Modeling the structure and spectral properties of sensitizing black dye for nanocrystalline TiO2 solar cells
  117. Classification of Raman active modes of platinum(II) acetylides: A combined experimental and theoretical study
  118. Study on models of O2 binding to heme using density functional theory
  119. Theoretical study of vibration spectra of sensitizing dyes for photoelectrical converters based on ruthenium(II) and iridium(III) complexes
  120. DFT study of electronic properties, structure and spectra of aryl diazonium cations
  121. Role of triplet states of aryldiazonium cations in the Meerwein reaction
  122. Theoretical design of phosphorescence parameters for organic electro-luminescence devices based on iridium complexes
  123. Vibration and Fluorescence Spectra of Porphyrin- CoredBis(methylol)-propionic Acid Dendrimers
  124. Theoretical Study of the Cyclometalated Iridium(III) Complexes Used as Chromophores for Organic Light-Emitting Diodes
  125. DFT study on the Raman spectra of Fe(II)-porphin
  126. Quantum-chemical study of the singlet oxygen emission
  127. One- and two-photon Absorptions in asymmetrically substituted free-base porphyrins: A density functional theory study
  128. Electronic mechanisms of activation of molecular oxygen
  129. Investigation of infrared spectrum of Fe(II) porphin in different spin states by quantum chemical density functional theory
  130. Electronic states and phosphorescence of dendron functionalized platinum(II) acetylides
  131. Time-dependent density functional calculations of phosphorescence parameters for fac-tris(2-phenylpyridine) iridium
  132. Excited States and Two-Photon Absorption of Some Novel Thiophenyl Pt(II)−Ethynyl Derivatives
  133. Theoretical study of phosphorescence in dye doped light emitting diodes
  134. Density functional theory study of vibronic structure of the first absorption Qx band in free-base porphin
  135. Theory of singlet oxygen emission photosensitized by porphyrins
  136. Study of IR spectrum of the 17β-estradiol using quantum-chemical density functional theory
  137. Application of density functional theory for studies of excited states and phosphorescence of platinum(II) acetylides
  138. Study of singlet-triplet transitions in the ozone molecule using the multiconfigurational self-consistent field theory
  139. Possible electronic mechanisms of generation and quenching of luminescence of singlet oxygen in the course of photodynamic therapy: ab initio study
  140. Evaluation of low-scaling methods for calculation of phosphorescence parameters
  141. Ab initio study of low-lying triplet states of the lithium dimer
  142. Calculation of properties of the ozone molecule by the multiconfigurational self-consistent field method
  143. Theoretical DFT study of phosphorescence from porphyrins
  144. Quantum-chemical modelling radiation damage of DNA components during inelastic interaction with slow electrons. Desoxyribose irradiation
  145. Theoretical study of triplet state properties of free-base porphin
  146. Calculation of the fine structure and intensity of the singlet–triplet transitions in the imidogen radical
  147. Intensity of singlet-triplet transitions in C60 fullerene calculated on the basis of the time-dependent density functional theory and taking into account the quadratic response
  148. Calculation of the phosphorescence of porphyrins by the density functional method
  149. Calculation of the fine structure of the triplet state $$\tilde a^3 A_2 $$ of the ozone molecule by the method of multiconfiguration self-consistent field
  150. Ab initio calculations of vibronic activity in phosphorescence microwave double resonance spectra of p-dichlorobenzene
  151. Theoretical study of the external heavy atom effect on phosphorescence of free-base porphin molecule
  152. Spin Transition during H2O2Formation in the Oxidative Half-Reaction of Copper Amine Oxidases
  153. Singlet–triplet transitions in three-atomic molecules studied by time-dependent MCSCF and density functional theory
  154. Electronic–Rotational Coupling and c1 –u–b1 +gTransition Probability in the Oxygen Molecule
  155. Electronic structure models of flavoproteides and mechanism of oxidases action
  156. Ab initio study of the ground state properties of molecular oxygen
  157. Response calculations of electronic and vibrational transitions in molecular oxygen induced by interaction with noble gases
  158. Spin-orbit coupling in oxygen near the dissociation limit
  159. Ab initio study of nonhomogeneous broadening of the zero-field splitting of triplet guest molecules in diluted glasses
  160. A theoretical study of the dioxygen activation by glucose oxidase and copper amine oxidase
  161. Fine structure and radiative lifetime of the low-lying triplet states of the helium excimer
  162. Ab InitioCalculations of the Three-body C2+ H + H Dissociative Recombination Channel for the C2H2++ e Reaction
  163. Ab initio calculations of zero-field splitting parameters in linear polyacenes
  164. Quantum Chemical Model of an SN2 Reaction in a Microwave Field
  165. Ab initio calculations of zero-field splitting parameters
  166. MCSCF linear response study of the three-body dissociative recombination CH2++e→C+2H
  167. Activation of Triplet Dioxygen by Glucose Oxidase:  Spin−Orbit Coupling in the Superoxide Ion
  168. Physical properties and spectra of IO, IO− and HOI studied by ab initio methods
  169. Ab initio calculation of transition dipole moments for transitions between valence states in oxygen molecules
  170. Dissociative Recombination of HCNH+: Absolute Cross‐Sections and Branching Ratios
  171. Spin effects in activation of hydrocarbons
  172. MCSCF response calculations of the excited states properties of the O2 molecule and a part of its spectrum
  173. Oxygen absorption below and near the Herzberg I continuum. Ab initio calculation of the transitions probability from metastable states.
  174. Spin uncoupling in molecular hydrogen activation by platinum clusters
  175. Ab initio study of the singlet–triplet transitions in hypobromous acid
  176. The singlet oxygen absorption to the upper state of the Schumann–Runge system: the B 3Σu-←a 1Δg and B 3Σu-←b 1Σg+ transitions intensity calculation
  177. Magnetic phosphorescence of molecular oxygen. A study of the b1Σg+-X3Σg− transition probability using multiconfiguration response theory
  178. Response Theory and Calculations of Spin-Orbit Coupling Phenomena in Molecules
  179. Spin-orbit coupling in the intersystem crossing of the ring-opened oxirane biradical
  180. The hyperpolarizability of molecular oxygen
  181. Character and spectra of triplet states in short polyenes
  182. Multiconfiguration response calculations on the Cameron bands of the CO molecule
  183. Response theory calculations of singlet-triplet transitions in molecular nitrogen
  184. The Vegard-Kaplan band and the phosphorescent decay of N2
  185. Collision-Induced intensity of theb1?g+?a1?g transition in molecular oxygen: Model calculations for the collision complex O2 + H2
  186. On the interpretation of the external heavy atom effect on singlet-triplet transitions
  187. Configuration interaction study of the O2–C2H4exciplex: collision-induced probabilities of spin-forbidden radiative and non-radiative transitions
  188. The interpretation of the Wulf absorption band of ozone
  189. The vibronically induced phosphorescence in benzene
  190. The influence of intermolecular interaction on the forbidden near-IR transitions in molecular oxygen
  191. Response theory calculations of the vibronically induced 1A1g−1B2u two-photon spectrum of benzene
  192. Classification of Spin-Orbit Coupling Effects in Organic Chemical Reactions*
  193. External heavy atom effect on the intersystem crossing from the lower and higher excited states of rhodamine dyes on a silica surface
  194. Classification of Spin-Orbit Coupling Effects in Organic Chemical Reactions*
  195. Metastable high-spin states in chemical ionization in hydrocarbon combustion
  196. Informative energetic structure and electronic multistability of condensed state
  197. Approximating quasi-particle density functional calculations of small active clusters: Strong electron correlation effects
  198. Excitation of O2(a1Δg, b1Σg+) and I(2P12) by energy transfer from I2(A, A′3Π1,2u) in solid rare gases
  199. Mechanism of phototransfer of hydrogen atom in the model H2CO + H2O system
  200. Orbital-shell density functional in calculations on the intramolecular and intermolecular potentials for chromium atoms and benzene molecules
  201. MINDO/3 CI Study of NCO Spectrum and the Chemiluminescent Reaction N + CO → NCO + h
  202. Interaction mechanism of molecular oxygen with excited states of luminophores in solution, in polymers, and at a surface
  203. Quantum-Chemical Study of the Diatomic Hydrides Electronic Structure
  204. Solvent induced emission of molecular 1Δg oxygen
  205. Structures and mechanism of formation of the HCO2 radical and its HCO2 + Ion
  206. Non-Equilibrium Spin Polarization of the Si-S1 Centre in Silicon Induced by Spin–Orbit Coupling
  207. Quantum chemical calculation of the probabilities of spin allowed and forbidden transitions in CN, CO+, and BH+ molecules
  208. Calculation of the magnetophotoselective effect in reactions of triplet molecules
  209. Magnetic field effects due to spin—orbit coupling in transient intermediates
  210. Calculating chemical electron-polarization in triplet-molecule reactions
  211. Mechanism of the cooperative vibronic emission of1?g singlet oxygen in solutions
  212. External heavy-atom effects on radiative singlet-triplet transitions
  213. Quantum-chemical investigation of the mechanisms of the photosensitization, luminescence, and quenching of singlet1?g oxygen in solutions
  214. Quantum-chemical investigation of complexes of the nitrite ion with metal cations
  215. Spin-orbit coupling of charge-transfer states and the mechanism for quenching singlet oxygen by amines
  216. Quantum chemical calculation of phosphorescence microwave double resonance spectra
  217. A quantum-chemical study of the o-carboranyl-substituted allyl anion
  218. Model of a triplet trap in the reaction of p-fluoronitrobenzene with the hydroxide anion
  219. Ethylene reaction with triplet and singlet O2 was calculated by semiempirical SCF MO method.
  220. Effect of a magnetic field on delayed fluorescence of anthracene exciplexes
  221. Intensities of spin-forbidden transitions in molecular oxygen and selective heavy-atom effects
  222. Calculation of the probability for the singlet ? triplet transition in the ethylene molecule by the CNDO CI method
  223. Calculation of the intensities of the infrared spectra of acetonitrile complexes with Na+, Li+, and Mg+3 cations by the CNDO/2 method
  224. Study of the mechanism of the photodecomposition of aldehydes of ?type II? according to norrish, by the CNDO/3 method
  225. Comparison of one-electron energies obtained by the CNDO/2 and ab initio methods for triatomic molecules
  226. Calculation of the ?? and ?? states of planar unsaturated molecules by the CNDO CI method