All Stories

  1. Stable Meisenheimer Complexes as Powerful Photoreductants Readily Obtained from Aza‐Hetero Aromatic Compounds
  2. Stable Meisenheimer Complexes as Powerful Photoreductants Readily Obtained from Aza‐Hetero Aromatic Compounds
  3. Unravelling the Role of Structural Factors in the Luminescence Properties of Persulfurated Benzenes
  4. Laterally π‐Extensed Nitrogen‐Doped Molecular Nanographenes – From Anti‐Kasha Emission to Ping‐Pong Energy Transfer Events
  5. Solvent and alkyl substitution effects on charge-transfer mediated triplet state generation in BODIPY dyads: a combined computational and experimental study
  6. Eclipsed and Twisted Excimers of Pyrene and 2-Azapyrene: How Nitrogen Substitution Impacts Excimer Emission
  7. Impact of static and dynamic disorder effects on the charge transport properties of merocyanine single crystals
  8. 77 % Photothermal Conversion in Blatter‐Type Diradicals: Photophysics and Photodynamic Applications
  9. Dark State of the Thiele Hydrocarbon: Efficient Solvatochromic Emission from a Nonpolar Centrosymmetric Singlet Diradicaloid
  10. Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character
  11. Orbital Nature of Carboionic Monoradicals Made from Diradicals
  12. Impact of Di- and Poly-Radical Characters on the Relative Energy of the Doubly Excited and La States of Linear Acenes and Cyclacenes
  13. Gas-phase electronic spectroscopy of nuclear spin isomer separated H 2 O@C 60 + and D 2 O@C 60 ...
  14. Meso‐2‐MethoxyNaphthalenyl‐BODIPY as Efficient Organic Dye for Metallaphotoredox Catalysis
  15. Revealing the interplay between the structural complexity of triphenylamine redox derivatives and their charge transport processes via computational modeling
  16. Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates
  17. Tuning the Electro‐Optical Properties of Mixed‐Halide Trityl Radicals Bearing para‐Brominated Positions through Halogen Substitution
  18. Spectroscopic and quantum mechanical study of a scavenger molecule: N,N-diethylhydroxylamine
  19. Beyond the 2D Field‐Effect Charge Transport Paradigm in Molecular Thin‐Film Transistors
  20. Medium Diradical Character, Small Hole and Electron Reorganization Energies and Ambipolar Transistors in Difluorenoheteroles
  21. Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position
  22. UPS, XPS, NEXAFS and Computational Investigation of Acrylamide Monomer
  23. Raman Activities of Cyano-Ester Quinoidal Oligothiophenes Reveal Their Diradical Character and the Proximity of the Low-Lying Double Exciton State
  24. Spectroscopy of Open-Shell Singlet Ground-State Diradicaloids: A Computational Perspective
  25. Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregation in Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: A TDDFT Investigation
  26. Effect of the iodine atom position on the phosphorescence of BODIPY derivatives: a combined computational and experimental study
  27. Normal & reversed spin mobility in a diradical by electron-vibration coupling
  28. Impact of Fluoroalkylation on the n-Type Charge Transport of Two Naphthodithiophene Diimide Derivatives
  29. Addressing the Frenkel and charge transfer character of exciton states with a model Hamiltonian based on dimer calculations: Application to large aggregates of perylene bisimide
  30. Understanding the structural and charge transport property relationships for a variety of merocyanine single-crystals: a bottom up computational investigation
  31. Normal & Reversed Spin Mobility in a Diradical By Electron-Vibration Coupling
  32. Addressing the Elusive Polaronic Nature of Multiple Redox States in a π‐Conjugated Ladder‐Type Polymer
  33. Insights into the mechanism of coreactant electrochemiluminescence facilitating enhanced bioanalytical performance
  34. Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
  35. Chlorination and tautomerism: a computational and UPS/XPS study of 2-hydroxypyridine ⇌ 2-pyridone equilibrium
  36. The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions
  37. Dodecatwistarene Imides with Zigzag-Twisted Conformation for Organic Electronics
  38. The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions
  39. Perylene π−Bridges that Equally Delocalize Anions and Cations: Quinoidal and Aromatic Contents in the Right Proportion
  40. One molecule, four colors, discovering the polymorphs of a thieno(bis)imide ended oligomer
  41. Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives
  42. One- and two-photon absorption properties of quadrupolar thiophene-based dyes with acceptors of varying strengths
  43. Long rylene nanoribbons express polyacetylene-like signatures at their edges
  44. Polarons in π-conjugated ladder-type polymers: a broken symmetry density functional description
  45. A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates
  46. The double exciton state of conjugated chromophores with strong diradical character: insights from TDDFT calculations
  47. Adsorption on alumina nanopores with conical shape
  48. Carbon-Bridged Phenylene-Vinylenes: On the Common Diradicaloid Origin of Their Photonic and Chemical Properties
  49. Hierarchical Growth of Supramolecular Structures Driven by Pimerization of Tetrahedrally Arranged Bipyridinium Units
  50. Bright Long-Lived Luminescence of Silicon Nanocrystals Sensitized by Two-Photon Absorbing Antenna
  51. Dimer and cluster approach for the evaluation of electronic couplings governing charge transport: Application to two pentacene polymorphs
  52. Modeling p-type charge transport in thienoacene analogs of pentacene
  53. Role of the HOMO-1 Orbital on the p-Type Charge Transport of the Fused-Ring Thienoacene DBTDT
  54. Molecular Size and Electronic Structure Combined Effects on the Electrogenerated Chemiluminescence of Sulfurated Pyrene-Cored Dendrimers
  55. Luminescent multi-terpyridine ligands: towards 2D polymer formation in solution
  56. A Highly Luminescent Tetramer from a Weakly Emitting Monomer: Acid‐ and Redox‐Controlled Multiple Complexation by Cucurbit[7]uril
  57. Anisotropy of the n-type charge transport and thermal effects in crystals of a fluoro-alkylated naphthalene diimide: a computational investigation
  58. Photophysical Properties and Conformational Effects on the Circular Dichroism of an Azobenzene–Cyclodextrin [1]Rotaxane and Its Molecular Components
  59. Exciton coupling in molecular salts of 2-(1,8-naphthalimido)ethanoic acid and cyclic amines: modulation of the solid-state luminescence
  60. A persulfurated benzene molecule exhibits outstanding phosphorescence in rigid environments: from computational study to organic nanocrystals and OLED applications
  61. ChemInform Abstract: Core-extended Rylene Dyes via Thiophene Annulation.
  62. Synthesis and Properties of Ethylene-Annulated Di(perylene diimides)
  63. Localization/Delocalization of Charges in Bay-Linked Perylene Bisimides
  64. Hybrid Rylene Arrays via Combination of Stille Coupling and C–H Transformation as High-Performance Electron Transport Materials
  65. Core-extended rylene dyes via thiophene annulation
  66. One-Pot Synthesis of Stable NIR Tetracene Diimides via Double Cross-Coupling
  67. Structural and Thermal Effects on the Charge Transport of Core-Twisted Chlorinated Perylene Bisimide Semiconductors
  68. Effect of Oxygen on the Electronic Structure of Highly Crystalline Picene Films
  69. Modulation of the electronic structure of polyconjugated organic molecules by geometry relaxation: A discussion based on local Raman parameters
  70. Biradicaloid and Polyenic Character of Quinoidal Oligothiophenes Revealed by the Presence of a Low-Lying Double-Exciton State
  71. Biradicaloid Character of Thiophene‐Based Heterophenoquinones: The Role of Electron–Phonon Coupling
  72. n-Type Charge Transport and Mobility of Fluorinated Perylene Bisimide Semiconductors
  73. Tri-N-annulated Hexarylene: An Approach to Well-Defined Graphene Nanoribbons with Large Dipoles
  74. Resistive memories based on Rose Bengal and related xanthene derivatives: insights from modeling charge transport properties
  75. Chiral nanoribbons based on doubly-linked oligo-perylene bisimides
  76. Revealing Excited State Interactions by Quantum-Chemical Modeling of Vibronic Activities: The R2PI Spectrum of Adenine †
  77. Raman spectroscopic characterization of a thiophene-based active material for resistive organic nonvolatile memories
  78. Heterocyclic Annelated Di(perylene bisimide): Constructing Bowl-Shaped Perylene Bisimides by the Combination of Steric Congestion and Ring Strain
  79. Tuning Fluorescence Lifetimes through Changes in Herzberg−Teller Activities: The Case of Triphenylene and Its Hexamethoxy-Substituted Derivative
  80. Resistive Molecular Memories: Influence of Molecular Parameters on the Electrical Bistability
  81. Fully Conjugated Tri(perylene bisimides): An Approach to the Construction of n -Type Graphene Nanoribbons
  82. Structure and Electrical Bistability of a New Class of Diphenyl-bithiophenes: A Combined Theoretical and Experimental Study
  83. ChemInform Abstract: Light-Driven Molecular Switches: Exploring and Tuning Their Photophysical and Photochemical Properties
  84. A Coarse-Grained Model for Polyphenylene Dendrimers:  Switching and Backfolding of Planar Three-Fold Core Dendrimers
  85. Tuning the physisorption of molecular hydrogen: binding to aromatic, hetero-aromatic and metal-organic framework materials
  86. Structure, stability and spectroscopic properties of isomers of C48B6N6 heterofullerene with isolated and sequential BN substitutional patterns
  87. Functional Molecular Materials: Modelling Structure, Optical Properties, Intermolecular Interactions.
  88. Heteroaromatic Chromophores: Structure, Electric Properties, Condensed Phase and Aggregation Effects: a Combined Experimental and Theoretical Study
  89. Light driven molecular switches: exploring and tuning their photophysical and photochemical properties
  90. Effect of Strain on the Photoisomerization and Stability of a Congested Azobenzenophane:  A Combined Experimental and Computational Study
  91. Lithium Intercalation of Phenyl-Capped Aniline Dimers:  A Study by Photoelectron Spectroscopy and Quantum Chemical Calculations †
  92. Shape Persistence and Bistability of Planar Three-Fold Core Polyphenylene Dendrimers:  A Molecular Dynamics Study
  93. Reminiscence of benzene in the spectroscopy of 1,3-benzodioxole: A computational study
  94. The Ring-Opening Reaction of Chromenes:  A Photochemical Mode-Dependent Transformation
  95. Oxidative cyclodehydrogenation reaction for the design of extended 2D and 3D carbon nanostructures: A theoretical study
  96. UPS Spectra of Lithium‐Doped Carbon Nanostructures: Quantum Chemical Simulations
  97. Solvent Effects on the Vibrational Activity and Photodynamics of the Green Fluorescent Protein Chromophore:  A Quantum-Chemical Study
  98. Computed electronic and vibrational spectra of the most stable isomers of C48N12 azafullerene
  99. Reactions of N+ ions with benzene: a theoretical study on the C6NH6+ potential energy surface
  100. Resonance Raman contribution to the D band of carbon materials: Modeling defects with quantum chemistry
  101. Graphitic Molecules with Partial “Zig/Zag” Periphery
  102. Wavelength-dependent Raman activity of D2h symmetry polycyclic aromatic hydrocarbons in the D-band and acoustic phonon regions
  103. Origin, Nature, and Fate of the Fluorescent State of the Green Fluorescent Protein Chromophore at the CASPT2//CASSCF Resolution
  104. Photochemical and Electronic Properties of Conjugated Bis(azo) Compounds: An Experimental and Computational Study
  105. Rational Design of Helical Columnar Packing in Single Crystals
  106. Rational Design of Helical Columnar Packing in Single Crystals
  107. Quantum chemical modeling of infrared and Raman activities in lithium-doped amorphous carbon nanostructures: hexa-peri-hexabenzocoronene as a model for hydrogen-rich carbon materials
  108. Multi-wavelength Raman response of disordered graphitic materials: models and simulations
  109. Modeling gas diffusion and gas storage in amorphous aggregates of large polyconjugated molecules
  110. Electronic states and transitions in C60 and C70 fullerenes
  111. A Computational Study of the Raman Spectra of Large Polycyclic Aromatic Hydrocarbons:  Toward Molecularly Defined Subunits of Graphite
  112. Quantum-Chemical Modeling and Analysis of the Vibrational Structure in the Phosphorescence Spectrum of C 60
  113. Raman activation in disordered graphites of the A1′ symmetry forbidden k≠0 phonon: The origin of the D line
  114. The effect of substituents on the vibronic structure of the electronic spectra of α,ω-dithienylpolyenes: A computational study
  115. Density functional theory prediction of the vibrational spectra of polycyclic aromatic hydrocarbons: effect of molecular symmetry and size on Raman intensities
  116. Origin of the D line in the Raman spectrum of graphite: A study based on Raman frequencies and intensities of polycyclic aromatic hydrocarbon molecules
  117. Evidence of Dynamical Jahn−Teller Effect on Triphenylene Radical Cation:  Resonance Raman Spectrum and ab Initio Quantum-Chemical Calculations
  118. Vibrational force fields and spectra of fluorinates stilbenes and their ions from ab initio and semi-empirical quantum-chemical calculations
  119. Quantum chemical simulation of the resonance Raman spectra of stilbene radical ions: a test case for the study of charge carriers in doped PPV
  120. Initial Excited-State Relaxation of the Isolated 11-cis Protonated Schiff Base of Retinal:  Evidence for in-Plane Motion from ab Initio Quantum Chemical Simulation of the Resonance Raman Spectrum
  121. Theoretical Simulation of the Zeke Spectra of Naphthalene From Single Vibronic Levels of S1
  122. The Resonance Raman Spectra Of Biologically Relevant Polyene Derivatives in T1: A Theoretical Investigation
  123. The Phosphorescence Spectra of Triphenylene and Truxene: A Combined Experimental and Theoretical Investigation of the Vibronic Structure
  124. Vibronic structure in the multiple state fluorescence spectrum of C70: A theoretical investigation
  125. Infrared and Raman spectra of binuclear aromatic molecules: a density functional theory study
  126. Infrared and Raman spectra of binuclear aromatic molecules: a density functional theory study
  127. Addition of Free Radicals to C 60
  128. The visible emission and absorption spectrum of C60
  129. Theoretical analysis of the vibronic structure of the zero-kinetic-energy photoelectron spectra from single vibronic levels of the S1-state manifold of naphthalene
  130. The T1 resonance Raman spectra of biochemically relevant chromophores a theoretical investigation
  131. The Electronic Spectroscopy of C60and C70: A Theoretical Study*
  132. New assignments in the 600-nm region of C60
  133. The vibrational frequencies of fullerenes from an updated QCFF/PI Hamiltonian
  134. On the analysis of the phosphorescence spectrum of
  135. The tautomeric equilibrium of benzotriazole: new evidence from the jet-cooled rotational spectrum and first principles calculations
  136. 13C Hyperfine interactions in CD3C60 and the distribution of unpaired spin on the C60 cage
  137. Vibronic structure of the emission spectra from single vibronic levels of the S1 manifold in naphthalene: Theoretical simulation
  138. The EEL epectrum of the triplet exciton of C60 and the theoretical analysis of its vibronic structure
  139. The Electronic Spectroscopy of C60and C70: A Theoretical Study*
  140. New Assignments in the 600 nm Region of C 60 :  The Origins of the T 1g and G g Transitions
  141. Review of recent EPR and theoretical studies on the addition of free radicals to C60 and C70
  142. The resonance Raman spectrum of cyclobutene
  143. The T1 resonance Raman spectra of 1,3,5‐hexatriene and its deuterated isotopomers: An ab initio re‐investigation
  144. EPR Spectra of Partially Fluorinated Alkyl-C60 Radicals and a Theoretical Study of Interactions of the C60 Surface
  145. Theoretical analysis of vibronic structure of absorption spectrum of fulvene
  146. ESR study of the tricyclohexylmethyl radical
  147. Electrostatic effects on the C60 surface of alkyl-C60 radicals
  148. N6.bul.-. Spectroscopic and Theoretical Studies of an Unusual Pseudohalogen Radical Anion
  149. Equilibrium configurations of fluoromethyl-C60 radicals. An EPR and theoretical study of interactions with the C60 surface
  150. Triplet State Resonance Raman and Absorption Spectroscopy of a Configurationally Locked (Z)-Hexatriene: 1,2-Divinylcyclopentene
  151. Temperature dependence of the proton hyperfine interaction inHC60and the proton-muon hyperfine anomaly
  152. The EPR spectra of FC60 and FC70
  153. Resonance Raman spectra and quantum chemical vibrational analysis of the C7H7⋅ and C7D7⋅ benzyl radicals
  154. Molecular Structure of Stilbene in the T1 State. Transient Resonance Raman Spectra of Stilbene Isotopomers and Quantum Chemical Calculations
  155. The vibronic structure of the S0↔S1 and S0↔S2 transitions in simple oligomers of thiophene
  156. The EPR spectra of hydrides of C70. An experimental and theoretical investigation
  157. On the vibronic structure of the absorption spectra of radical cations of some polycyclic aromatic hydrocarbons
  158. Scaled ab initio force field of E- and Z-hexatriene in the S0 and T1 states
  159. Analysis of the Raman Spectra of A3C60 and A6C60
  160. Assignment and vibrational analysis of the 600 nm absorption band in the phenoxyl radical and some of its derivatives
  161. On the vibronic structure of theS0↔S1transitions in azulene
  162. Scattering of the vibrational frequencies of 13Cx12C60−x. A Raman spectroscopy and quantum chemical study
  163. Potential energy surfaces of short polyenes in the state T1: analysis of time resolved resonance Raman spectra
  164. Light-induced oxygen incision of C60
  165. The photoreduction of 3-benzoylpyridine: an experimental and theoretical study of the formation of the intermediate LAT
  166. Quantum Chemical Calculations of C60 Vibrational Frequencies and Electronic States
  167. Franck–Condon analysis of theS0→T1absorption and phosphorescence spectra of biphenyl and bridged derivatives
  168. Interpretation of the vibrational structure of the emission and absorption spectra of C60
  169. The infrared and Raman active vibrational frequencies of C60 hexaanion
  170. Theoretical analysis of the force field and resonance Raman spectrum of 4a,4b-dihydrophenanthrene
  171. Vibrational analysis of 1,2-dihydroxycyclobuten-3,4-dione (squaric acid) as a nearly-free molecule
  172. Low-lying electronic excited states of Buckminsterfullerene anions
  173. The vibrational frequencies of C60
  174. Prediction of the structure and the vibrational frequencies of a C84 isomer of D2 symmetry
  175. Resonance Raman and absorption spectroscopy of 2- and 3-methyl-1,3,5-hexatriene in the T1 state: steric control of excited-state molecular structure
  176. Lowest excited triplet state of 2,5-dimethyl-1,3,5-hexatriene: resonance Raman spectra and quantum chemical calculations
  177. Resonance Raman and absorption spectroscopy of the lowest triplet state of 1,3,5-hexatriene and deuteriated derivatives at 183 K: molecular structure in the T1 state
  178. QCFF/PI vibrational frequencies of some spherical carbon clusters
  179. Deuterium isotope effect on the photoisomerization rates of stilbene: an RRKM analysis based on computed vibrational frequencies
  180. T1 potential energy curves and “one-way” photo-isomerization of styryl aromatics
  181. Quantum chemical and vibronic analysis of the 1 2B2↔1 2A2, 2 2B2transition in benzyl‐h7and benzyl‐d7radicals
  182. A quantum chemical anaylsis of the time‐resolved resonance Raman spectrum of 2,5‐dimethyl–2,4‐hexadiene in the T1 state
  183. Time-resolved resonance Raman spectroscopy of 1,3,5-hexatrienes in the lowest excited triplet state. The potential energy surface in T1
  184. Time-resolved resonance Raman spectra of trans- and cis-stilbene in the lowest excited triplet state
  185. Theoretical study of the force field of the lowest singlet electronic states of long polyenes
  186. Theoretical analysis of the fluorescence and excitation spectra of m-xylylene diradicals
  187. Theoretical analysis of the force field of the lowest excited singlet state of trans-stilbene
  188. The lowest triplet state of 1,3,5‐hexatrienes: Quantum chemical force field calculations and experimental resonance Raman spectra
  189. Theoretical study of the force fields of the three lowest singlet electronic states of linear polyenes
  190. Quantum-chemical investigation of Franck-Condon and Jahn-Teller activity in the electronic spectra of Buckminsterfullerene
  191. Raman Spectra and Structure of sp 2 Carbon-Based Materials: Electron–Phonon Coupling, Vibrational Dynamics and Raman Activity