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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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DOI

10.1007/s11605-016-3277-x

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1432-2234

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Computational modeling of extended systems

Authors: Gino A DiLabio
Publish Date: 2012/01/13
Volume: 131, Issue: 1, Pages: 1067-
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Abstract

Advancements in computing architecture and in theoretical techniques allow for the modeling of complex extended systems This section of the 50th anniversary issue of Theoretical Chemistry Accounts highlights modeling work performed on nanostructured systems and underscores the enormous potential for synergy between theory and experiment in modern nanoscienceI would like to thank Professor Don Truhlar for the kind invitation to take part in the occasion of TCA’s 50th anniversary and Manuel Smeu and Professors Jeffrey Reimers Irina Paci and Hong Guo for their contributions to this special event The participation of several reviewers is also gratefully acknowledged

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  1. Wannier-type atomic orbitals for periodic systems
  2. Entanglement and phase
  3. Ab initio parametrized polarizable force field for rutile-type SnO 2
  4. Effects of microsolvation and aqueous solvation on the tautomers of histidine: a computational study on energy, structure and IR spectrum
  5. Core-valence correlating basis sets for alkali and alkaline earth metal atoms
  6. Mixing parameters for geometry optimization using the Hamiltonian algorithm
  7. Phenomenological description of the transition state, and the bond breaking and bond forming processes of selected elementary chemical reactions: an information-theoretic study
  8. A computational study toward understanding the separation of ions of potassium chloride microcrystal in water
  9. Multiconfigurational study on the synchronous mechanisms of the ClO self-reaction leading to Cl or Cl 2
  10. Can ORMAS be used for nonadiabatic coupling calculations? SiCH 4 and butadiene contours
  11. On the free radical scavenging mechanism of protocatechuic acid, regeneration of the catechol group in aqueous solution
  12. Vibrational spectrum of BiH 3 : Six-dimensional variational calculations on high-level ab initio potential energy surfaces
  13. Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential
  14. Adiabatic and quasi-diabatic study of FrRb: structure, spectroscopy and dipole moments
  15. Calculations and assignments of endohedral helium-3 chemical shifts of open-cage fullerenes and higher fullerenes
  16. Parallelization of three-center electron repulsion integrals
  17. Accurate ranking of CH 4 ·(H 2 O) 20 clusters with the density functional theory supplemental potential approach
  18. Theoretical study of the adsorption of oxygen on a Cu(100) surface and the coadsorption with alkali atoms
  19. Revisiting roaming trajectories in ketene isomerization at higher dimensionality
  20. The well-tempered model core potentials for the main-group elements Li–Rn
  21. Ab initio theoretical study of luminescence properties of Pr 3+ -doped Lu 2 O 3
  22. Organic sensitizers with modified di(thiophen-2-yl)phenylamine donor units for dye-sensitized solar cells: a computational study
  23. Bond breaking in stretched molecules: multi-reference methods versus density functional theory
  24. Bond breaking in stretched molecules: multi-reference methods versus density functional theory
  25. The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surface
  26. Why similar protein sequences encode similar three-dimensional structures?
  27. Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies
  28. Influence of polar groups on the wetting properties of vertically aligned multiwalled carbon nanotube surfaces
  29. Revisiting the Kolbe–Schmitt reaction of sodium 2-naphthoxide
  30. On finite basis set implementation of the exchange-only optimized effective potential method
  31. The influence of molecular solid packings on the photoluminescence and carrier transport properties for two bow-shaped thiophene compounds: a theoretical study
  32. A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
  33. A theoretical study of possible point defects incorporated into α-alumina deposited by chemical vapor deposition
  34. Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al
  35. Estimation of individual NH···X (X = N, O) hydrogen bonding energies in some complexes involving multiple hydrogen bonds using NBO calculations
  36. 22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization
  37. Electron density Laplacian and halogen bonds
  38. Zn 7 Cu 6 : a magic cluster of brass?
  39. Construction of complex STO- N G basis sets by the method of least squares and their applications
  40. Oxidation states, atomic charges and orbital populations in transition metal complexes
  41. Theoretical study of UV-Vis light absorption of some impurities in alkylbenzene type liquid scintillator solvents
  42. Predicting rate constants of OH radical reactions with organic substances: advances for oxygenated organics through a molecular orbital HF/6-31G** approach
  43. Structural and electronic properties of tungsten trioxides: from cluster to solid surface
  44. Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis
  45. Structural and Electronic Characterization of Antioxidants from Marine Organisms
  46. Molecular properties and stacking of 1-substituted hexaalkoxy triphenylenes
  47. A QM/MM study on the catalytic mechanism of pyruvate decarboxylase
  48. Quantum chemical study of redox-switchable second-order optical nonlinearity in Keggin-type organoimido derivative [PW 11 O 39 (ReNC 6 H 5 )] n − ( n = 2–4)
  49. The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry
  50. Theoretical study of proton-catalyzed hydrolytic deamination mechanism of adenine
  51. Theoretical study of the competitive decomposition and isomerization of 1-hexyl radical
  52. Ab initio characterization of XH 3 (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry
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