All Stories

  1. Computational study of anhydrous triclinic alprazolam crystals: structural, electronic, optical, vibrational properties and Hirshfeld surface analysis
  2. Investigating the molecular crystals of L-Alanine, DL-Alanine, β-Alanine, and Alanine hydrogen chloride: Experimental and DFT analysis of structural and optoelectronic properties
  3. In silico description of the adsorption of cell signaling pathway proteins ovalbumin, glutathione, LC3, TLR4, ASC PYCARD, PI3K and NF-Kβ on 7.0 nm gold nanoparticles: obtaining their Lennard-Jones-like potentials through docking and molecular me...
  4. A Quantum Chemistry Approach of Breast Cancer Drugs Bound to Human Serum Albumin
  5. Vibration properties of immune‐oncological drugs
  6. Losartan as an ACE inhibitor: a description of the mechanism of action through quantum biochemistry
  7. Blockade of the checkpoint PD-1 by its ligand PD-L1 and the immuno-oncological drugs pembrolizumab and nivolumab
  8. Quantum binding energies of checkpoint CTLA-4 in complex with the immuno-oncological drug ipilimumab
  9. Interaction energies between two antiandrogenic and one androgenic agonist receptor in the presence of a T877A mutation in prostate cancer: a quantum chemistry analysis
  10. Intermolecular interactions of cn-716 and acyl-KR-aldehyde dipeptide inhibitors against Zika virus
  11. A quantum biochemistry approach to investigate checkpoint inhibitor drugs for cancer
  12. Binding energies of the drugs capreomycin and streptomycin in complex with tuberculosis bacterial ribosome subunits
  13. Inhibition of the checkpoint protein PD-1 by the therapeutic antibody pembrolizumab outlined by quantum chemistry
  14. Computational biochemical investigation of the binding energy interactions between an estrogen receptor and its agonists
  15. Computational investigation of the α2β1integrin–collagen triple helix complex interaction
  16. Improved description of the structural and optoelectronic properties of DNA/RNA nucleobase anhydrous crystals: Experiment and dispersion-corrected density functional theory calculations
  17. Photonic band gap spectra in Octonacci metamaterial quasicrystals
  18. Quantum binding energy features of the T3-785 collagen-like triple-helical peptide
  19. Charge transport properties of a twisted DNA molecule: A renormalization approach
  20. Methylation effect on the ohmic resistance of a poly-GC DNA-like chain
  21. A quantum biochemistry model of the interaction between the estrogen receptor and the two antagonists used in breast cancer treatment
  22. DFT Calculations with van der Waals Interactions of Hydrated Calcium Carbonate Crystals CaCO3·(H2O, 6H2O): Structural, Electronic, Optical, and Vibrational Properties
  23. Conformational, Optoelectronic and Vibrational Properties of the Entacapone Molecule: A Quantum Chemistry Study
  24. Critical properties of the contact process on a scale-free homophilic network
  25. A quantum chemistry investigation of a potential inhibitory drug against the dengue virus
  26. Vibrational Spectroscopy and Phonon-Related Properties of the l-Aspartic Acid Anhydrous Monoclinic Crystal
  27. Electronic transport in methylated fragments of DNA
  28. Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations
  29. Sub-diffusive electronic transport in a DNA single-strand chain with electron–phonon coupling
  30. A quantum biochemistry investigation of willardiine partial agonism in AMPA receptors
  31. Quantum molecular modelling of ibuprofen bound to human serum albumin
  32. Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2
  33. A percolation system with extremely long range connections and node dilution
  34. Carbon-based nanorings sliding along inner coaxial nanotubes: Möbius topology effects in damping gigahertz oscillations
  35. Conductance of single microRNAs chains related to the autism spectrum disorder
  36. Electronic transport through oligopeptide chains: An artificial prototype of a molecular diode
  37. Thermal properties of a DNA denaturation with solvent interaction
  38. Non-universality of the absorbing-state phase-transition in a linear chain with power-law diluted long-range connections
  39. Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater
  40. DNA-based nanobiostructured devices: The role of quasiperiodicity and correlation effects
  41. Exact solutions and infinite-order phase transitions for a general class of Ising models on the regularized Apollonian network
  42. A comparative density functional theory study of electronic structure and optical properties of -aminobutyric acid and its cocrystals with oxalic and benzoic acid
  43. Ising models on the regularized Apollonian network
  44. Assessing the Role of Water on the Electronic Structure and Vibrational Spectra of Monohydrated l-Aspartic Acid Crystals
  45. l-Serine Anhydrous Crystals: Structural, Electronic, and Optical Properties by First-Principles Calculations, and Optical Absorption Measurement
  46. Critical properties of a superdiffusive epidemic process
  47. Critical properties of the SIS model dynamics on the Apollonian network
  48. Critical properties of contact process on the Apollonian network
  49. Optical gain spectra of unstrained graded GaAs/AlxGa1−xAs quantum well laser
  50. Quantum biochemistry study of the T3-785 tropocollagen triple-helical structure
  51. Optical absorption and DFT calculations inL-aspartic acid anhydrous crystals: Charge carrier effective masses point to semiconducting behavior
  52. Omnidirectional band gaps in quasiperiodic photonic crystals in the THz region
  53. Structural and optoelectronic properties, and infrared spectrum of cubic BaSnO3 from first principles calculations
  54. Electronic specific heat of an α3-helical polypeptide and its biochemical variants
  55. The DNA electronic specific heat at low temperature: The role of aperiodicity
  56. Phonon polaritons in metamaterial photonic crystals at terahertz frequency range
  57. Structural and electronic properties of SrxBa1−xSnO3 from first principles calculations
  58. Configuration-Interaction Excitonic Absorption in Small Si/Ge and Ge/Si Core/Shell Nanocrystals
  59. Explaining statin inhibition effectiveness of HMG-CoA reductase by quantum biochemistry computations
  60. Four-level levodopa adsorption on C60 fullerene for transdermal and oral administration: a computational study
  61. Modal analysis of anisotropic plates using the boundary element method
  62. Two-Level Adsorption of Ibuprofen on C60 Fullerene for Transdermal Delivery: Classical Molecular Dynamics and Density Functional Theory Computations
  63. A renormalization approach to describe charge transport in quasiperiodic dangling backbone ladder (DBL)-DNA molecules
  64. Monoclinic and orthorhombic cysteine crystals are small gap insulators
  65. Anhydrous crystals of DNA bases are wide gap semiconductors
  66. Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO3 from DFT calculations
  67. Partial band gaps in magnonic crystals
  68. Electron wave packet dynamics in twisted nonlinear ladders with correlated disorder
  69. Charge transport in fibrous/not fibrous α3-helical and (5Q,7Q)α3 variant peptides
  70. Nonreciprocity in the Goos-Hänchen shift on oblique incidence reflection off antiferromagnets
  71. Computation of moments and stresses in laminated composite plates by the boundary element method
  72. Band gaps in the terahertz frequency range in quasiperiodic one-dimensional magnonic crystals
  73. Fractal spectrum of charge carriers in quasiperiodic graphene structures
  74. Structural, electronic and optical properties of ilmenite and perovskite CdSnO3from DFT calculations
  75. A boundary element analysis of symmetric laminated composite shallow shells
  76. Graphene Nanoflakes: Thermal Stability, Infrared Signatures, and Potential Applications in the Field of Spintronics and Optical Nanodevices
  77. Band gaps of acoustic waves propagating in a solid/liquid phononic Fibonacci structure
  78. Bose-Einstein condensation in the Apollonian complex network
  79. Structural, electronic and optical properties of orthorhombic from first principles calculations
  80. Erratum to ‘CdXO3 (X=C, Si, Ge, Sn, Pb) electronic band structures’ [Chem. Phys. Lett. 480 (2009) 273]
  81. CdXO3(X = C, Si, Ge, Sn, Pb) electronic band structures
  82. C60-derived nanobaskets: stability, vibrational signatures, and molecular trapping
  83. Current–voltage characteristics of double-strand DNA sequences
  84. Triclinic CdSiO3structural, electronic, and optical properties from first principles calculations
  85. Power flow associated with the Goos-Hänchen shift of a normally incident electromagnetic beam reflected off an antiferromagnet
  86. Defects in Graphene-Based Twisted Nanoribbons: Structural, Electronic, and Optical Properties
  87. Thermal radiation in quasiperiodic photonic crystals
  88. Optical filters based in quasiperiodic photonic crystal
  89. Electronic transport in double-strand poly(dG)–poly(dC) DNA segments
  90. Excitonic properties of ordered and disordered SiGe nanocrystals
  91. International Conference on Superlattices, Nanostructures and Nanodevices (ICSNN 2008)
  92. Radiative transitions in P- and B-doped silicon nanocrystals
  93. Identification of the bending stiffness matrix of symmetric laminates using regressive discrete Fourier series and finite differences
  94. Free-electron gas in the Apollonian network: Multifractal energy spectrum and its thermodynamic fingerprints
  95. Optical transmission spectra in symmetrical Fibonacci photonic multilayers
  96. Adsorption of Ascorbic Acid on the C60Fullerene
  97. Low-temperature specific heat spectra considering nonextensive long-range correlated quasiperiodic DNA molecules
  98. Specific heat spectra of non-interacting fermions in a quasiperiodic ladder sequence
  99. Lateral shift of far infrared radiation on normal incidence reflection off an antiferromagnet
  100. Excitons in Si1−xGex nanocrystals: Ab initio calculations
  101. Thermal effect on the dielectric function and small polaron hopping conduction in organic molecular crystals
  102. Electronic transport in double-strand DNA segments
  103. Structural, electronics and optical properties of CaO
  104. First-principles calculations of structural, electronic and optical properties of orthorhombic CaPbO3
  105. Magnetic polaritons in metamagnet layered structures: Spectra and localization properties
  106. Electronic transport in poly(CG) and poly(CT) DNA segments with diluted base pairing
  107. Thermal radiation in quasiperiodic photonic crystals with negative refractive index
  108. Photonic band gaps in quasiperiodic photonic crystals with negative refractive index
  109. Transmission spectra in photonic band-gap Fibonacci nanostructures
  110. Electronic and optical properties of CaCO3 calcite, and excitons in Si@CaCO3 and CaCO3@SiO2 core-shell quantum dots
  111. Acoustic phonon transmission spectra in piezoelectric AlN/GaN Fibonacci phononic crystals
  112. Si-SiO2-Si and Si-CaCO3-Si core–double-shell nanoparticles: Tuning light emission from infrared to ultraviolet
  113. Dielectric function spectra from a nondegenerate polaron gas
  114. Spin waves propagation in Fibonacci quasiperiodic metamagnet superlattices
  115. CaO first-principles electronic properties and MOS device simulation
  116. Ab initio structural, electronic and optical properties of orthorhombic
  117. Structural, electronic, and optical absorption properties of orthorhombic CaSnO3 through ab initio calculations
  118. First-principles calculations of structural, electronic, and optical absorption properties of CaCO3 Vaterite
  119. Specific heat spectra for quasiperiodic ladder sequences
  120. Specific heat spectra of long-range correlated DNA molecules
  121. Electronic transport in DNA sequences: The role of correlations and inter-strand coupling
  122. Structural, electronic, and optical properties of CaCO3 aragonite
  123. The radial integration method applied to dynamic problems of anisotropic plates
  124. Optical transmission spectra in quasiperiodic multilayered photonic structure
  125. Electronic density of states in sequence dependent DNA molecules
  126. Exciton-polariton confinement in Fibonacci quasiperiodic superlattice
  127. Electronic and optical properties of CaCO3 porous nanoparticles
  128. Structural and electronic properties of CaSiO3 triclinic
  129. Boundary element analysis of anisotropic Kirchhoff plates
  130. Acoustic phonon dynamics in strained cubic and hexagonal GaN/Al2O3 superlattices
  131. Acoustic phonon power spectra in a periodic superlattice
  132. Crossover-behavior of the saturation magnetic fields of (100) and (110) Fe/Cr/Fe trilayers
  133. A multifractal analysis of optical phonon excitations in quasicrystals
  134. Exciton–polaritons in nanostructured nitride superlattices
  135. Structural and optical properties of CaO
  136. Optical phonon modes in graded III–V nitride quantum wells
  137. Surface polaritons on generalized quasiperiodic gratings
  138. Confinement of polar optical phonons in AlN/GaN superlattices
  139. Bosons with multifractal energy spectrum: specific heat log periodicity and Bose–Einstein condensation
  140. Dispersion relation of the optical phonon frequencies in AlN/GaN superlattices
  141. Localization and fractal spectra of optical phonon modes in quasiperiodic structures
  142. Optical gain of unstrained graded GaAs/Al x Ga 1-x As quantum well laser
  143. Interface optical phonon localization in graded GaN thin films
  144. Optical phonon modes confinement in quasiperiodic semiconductor superlattice
  145. Nucleotide correlations and electronic transport of DNA sequences
  146. Oscillatory behavior of the specific heat at low temperature in quasiperiodic structures
  147. Localization of magnetic excitations in 1-D quasiperiodic chains: a semi-classical approach
  148. Specific heat anomalies of non-interacting fermions with multifractal energy spectra
  149. Electronic spectra of GaAs/GaxAl1−xAs superlattice with impurities arranged according to a Fibonacci sequence
  150. Effects of the magneto-crystalline anisotropy on the magnetic properties of Fe/Cr/Fe (110) trilayer
  151. Dual boundary element method for anisotropic dynamic fracture mechanics
  152. Free vibration analysis of anisotropic material structures using the boundary element method
  153. Specific heat properties of electrons in generalized Fibonacci quasicrystals
  154. Transmission fingerprints in quasiperiodic magnetic structures
  155. Dual reciprocity boundary element method in Laplace domain applied to anisotropic dynamic crack problems
  156. Localized interface optical-phonon modes in graded3C−SiC/Siheterojunctions
  157. Interfacial fluctuations effects on confined excitons in single GaAs/AlxGa1−xAs quantum wells
  158. Magnetoresistance profiles of quasiperiodic Fe/Cr structures
  159. Classical acoustic waves in damped media
  160. Impurity binding energies in semiconductor Fibonacci superlattices
  161. Optical gain in non-abrupt GaAs/AlxGa1−x quantum well lasers
  162. Optical phonons dispersion relation in Si/3C-SiC heterostructures
  163. Theory of elementary excitations in quasiperiodic structures
  164. Magnetic polaritons in metamagnet thin films
  165. Spin wave spectra in metamagnet multilayers
  166. Theory of exciton–polariton in GaN thin films
  167. Spin canted magnetic polaritons in thin films
  168. The boundary element method applied to time dependent problems in anisotropic materials
  169. Spin waves in quasi-periodic Fe/Cr(100) thin films
  170. Influence of the biquadratic interlayer coupling in the specific heat of Fibonacci magnetic multilayers
  171. Scaling properties of the electronic structure of quasiperiodic GaAs/AlxGa1−xAs superwires and superdots
  172. Surface plasmon–polaritons' contribution to the specific heat of quasiperiodic GaAs/SiO2 structures
  173. Electronic specific heat properties in one-dimensional quasicrystals
  174. Spin wave specific heat in quasiperiodic Fibonacci structures
  175. Specific heat properties of polariton modes in quasicrystals
  176. Magnetization in quasiperiodic magnetic multilayers with biquadratic exchange coupling
  177. Localization of plasmon-polaritons in n–i–p–i quasi-periodic semiconductor superlattices
  178. Multifractal spectra of magnetostatic spin waves in quasiperiodic magnetic multilayers
  179. Surface spin wave in canted antiferromagnets
  180. Magnetic polaritons in Fibonacci quasicrystals
  181. Localization and scaling properties of magnetostatic modes in quasiperiodic magnetic superlattices
  182. Self-similar magnetoresistance of Fibonacci ultrathin magnetic films
  183. Multifractal analysis of plasmon–polariton and light transmission spectra in quasiperiodic multilayers
  184. On the spin wave multifractal spectra in magnetic multilayers
  185. Transmission fingerprints in quasiperiodic dielectric multilayers
  186. Magnetostatic modes in quasiperiodic Fibonacci magnetic superlattices
  187. Non-linear spin-wave spectra in anisotropic magnetic superlattices
  188. Optical localization in quasi-periodic multilayers
  189. Localization and scaling properties of spin waves in quasi-periodic magnetic multilayers
  190. Surface spin waves in metamagnets with nonuniaxial single-ion anisotropy
  191. Plasmon-polariton fractal spectra in quasiperiodic multilayers
  192. Spin waves in quasi-periodic magnetic superlattices
  193. Theory of far-infrared attenuated total reflection from surface magnetic polaritons in rare-earth superlattices
  194. Spin Wave Spectrum in Magnetic Superlattices with Anisotropic Fields
  195. Polaritons in rare-earth magnet-nonmagnetic superlattices
  196. Raman scattering by plasmon-polaritons in Fibonacci-type superlattices
  197. Surface polaritons in layered structures of anisotropic media
  198. Transmission fingerprints of quasi-periodic chains
  199. Plasmon polaritons and optical spectra of a superlattice of cantor type
  200. Surface magnetoplasmon-polariton in superlattices: effective medium approach
  201. Characteristics of microstrip directional coupler on magnetized ferrites
  202. Spin wave spectra in semi‐infinite magnetic superlattices with nonuniaxial single‐ion anisotropy
  203. Plasmons in doped semiconductor superlattice with charge depletion and a capping layer
  204. Far-Infrared ATR from Surface Exciton Polaritons
  205. Spin-wave spectra of ferromagnetic superlattices with nonuniaxial single-ion anisotropy: microscopic theory
  206. Plasmon-polaritons spectra in quasi-periodic superlattices
  207. Superlattice plasmon-polaritons
  208. Theory of spin waves in ferromagnetic superlattices with nonuniaxial single-ion anisotropy
  209. Effect of next-nearest-neighbour interactions on spin waves in magnetic superlattices
  210. Electrodynamics of polaritons in Fibonacci-type piezoelectric superlattices
  211. Damping of Surface Plasmon-Polaritons in n–i–p–i Semiconductor Superlattices
  212. Theory of plasmon-polaritons in fibonacci-type superlattices with two-dimensionl electron gas layers
  213. Theory of far-infrared ATR from surface polaritons in an n-i-p-i superlattice
  214. Electron-energy-loss spectroscopy of a n—i—p—i semiconductor superlattice
  215. Magnetoplasmon polaritons in finiten-i-p-isuperlattices
  216. Raman scattering from plasmon-polaritons in a nipi superlattice
  217. Effect of a charge layer on the plasmon-polariton dispersion curve in doped semiconductor superlattices
  218. Dielectric Function in Magnetoelectric Crystals
  219. Surface-ripple Brillouin scattering by Stoneley waves
  220. Phase diagram of a quenched bond-diluted double-bulk Potts ferromagnet
  221. Debye-Waller Factor for Mössbauer Interface Atoms: Elastic Approximation
  222. Polaritons in ann-i-p-isemiconductor superlattice: Bulk and surface modes
  223. Impurity Binding Energies in Heterostructures. Two-Band Model
  224. Influence of entropy-fluctuation on the Rayleigh spectrum
  225. Lattice Dynamics for Superlattices
  226. Impurity Binding Energies in Heterostructures
  227. Calculation of the Debye-Waller Factor for Mössbauer Surface Atoms: Anisotropic Effects
  228. Light scattering by surface ripples on solid-liquid interface
  229. Raman scattering in ferromagnetic semiconductors under crossed fields
  230. Spin waves in a magnetic superlattice
  231. Enhancement of surface magnetism due to bulk bond dilution
  232. Debye-Waller Factor for Mössbauer Resonant Surface Atoms: A Linear Response Theory
  233. Phase diagram of the Ising Model on a Cayley tree in the presence of competing interactions and magnetic field
  234. Light Scattering by Surface Ripples in a Spatially Dispersive Medium
  235. On the entropy-fluctuation contribution to Rayleigh scattering of light
  236. Acoustic Green function for superlattices
  237. Theory of resonant Brillouin scattering mediated by excitonic polaritons
  238. Light Scattering from Surfaces near Phase Transition Points
  239. Surface acoustic waves in solid-liquid and solid-vacuum interfaces
  240. Light scattering from surfaces near phase transition points
  241. RESONANT BRILLOUIN SCATTERING IN SPATIALLY DISPERSIVE MEDIUM
  242. THEORY OF BRILLOUIN SCATTERING BY AN ISOTROPIC ELASTIC PLATE
  243. Theory of Brillouin scattering from an isotropic elastic film
  244. Surface-Ripple Brillouin Scattering from a Glass–Metallic Liquid Interface
  245. Low - temperature interface specific heat due to localized modes
  246. Acoustic Wave Scattering by Mixing Modes in Piezoelectric Media
  247. On the Propagation of Elastic Surface Waves in Piezoelectric Crystals
  248. Theory of Brillouin scattering by Stoneley waves
  249. Theory of Brillouin scattering by Love waves
  250. Theory of normal-incidence Brillouin scattering by acoustic phonons in a supported thin film
  251. Surface modes in piezoelectric crystals
  252. Mode mixing and dielectric function
  253. Electronic structure, optical spectra and contact terms of the CoF4-6 cluster in LiF