A Quantum Theory of Thermodynamic RelaxationAb Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring FormationAb Initio Calculations of Co Shielding in Model ComplexesAmong Synthetic, Supramolecular and Theoretical Chemistry Stabilization of Short-lived Species in “Molecular’ or ‘Supramolecular Flasks’A Protons Exchanged Montmorillonite Clay as an Efficient Catalyst for the Reaction of Isobutylene Polymerization

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A Quantum Theory of Thermodynamic RelaxationA new approach to quantum Markov processes is developed and the corresponding Fokker-Planck-like equ
Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring FormationRing formation in phosphate systems is expected to influence both the magnitude and orientation of t
Ab Initio Calculations of Co Shielding in Model ComplexesRecent ab initio calculations of cobalt NMR shielding show that DFT-GIAO calculations using hybrid f
Among Synthetic, Supramolecular and Theoretical Chemistry Stabilization of Short-lived Species in “Molecular’ or ‘Supramolecular Flasks’The recent advances in the syntheses of short-lived species inside cages of ‘molecular’ or ‘supramol
A Protons Exchanged Montmorillonite Clay as an Efficient Catalyst for the Reaction of Isobutylene Polymerization“Maghnite” a montmorillonite sheet silicate clay, exchanged with protons to produce “H-Maghnite” is
Alternative Multi–reference State–specific Coupled Cluster Wave FunctionsAn analysis of alternative expressions of the state–specific (SS) multi–reference (MR) coupled clust
Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical ReactivityRecent studies on applications of the information theoretic concepts to molecular systems are review
Alignment-Dependent Atomic Model for Electron Transfer in Ion-Molecule CollisionsThe alignment-dependent atomic model for treating electron transfer processes in ion-molecule collis
Aggregation of Non Ionic Surfactant Igepal in Aqueous Solution: Fluorescence and Light Scattering StudiesThe association of the polyoxyethylene nonyl phenol (Igepal) in aqueous solution has been studied. T
An Acid Exchanged Montmorillonite Clay-Catalyzed Synthesis of Polyepichlorhydrin“Maghnite”, a montmorillonite sheet silicate clay, exchanged with protons to produce “H-Maghnite” is
A Microscopic Study of Sodium Cluster Deposition on an Insulating SurfaceWe present microscopic calculations of the low energy deposition of small sodium clusters on NaCl su
Absolute Total Single–Electron–Capture Cross Sections of O2+ with N2 GasAbsolute total single-electron-capture cross sections have been measured for lowenergy O₂
A DFT Study on the Low-Lying Excited States and Adiabatic Photodissociation Channels of Nitric Acid
In this paper, the lowest valence electronic excited states of nitric acid (HNO₃) hav
A Computational Theoretical Study of the Diels-Alder Reaction Between β-ionone and Maleic Anhydride. Influence of Lewis Acid Catalyst, and Inclusion of Solvent Effects
In order to contribute to a better understanding of the stereochemical outcome of the Diels-Ald
Application of the Four-Parameter Diatomic Potential in Molecular Mechanics Force Fields
Parameters from a four-parameter diatomic potential (FPDP) are herein converted into Morse param
Ab initio Study of Alkyl-oxonium Cations CnH2n+1OH2+, n=1,2,3,4Within the framework of the itinerant radical model, the solvated electron in liquid alcohols is und
A GMDH Approach to Modelling Gibbsite Solubility in Bayer Process LiquorsThe most widely employed industrial process for producing alumina (Bayer process) involves the disso
Acidity Study on 3-Substituted PyridinesA comprehensive theoretical study for the protonation of some 3-substituted pyridines has been carri
Ab initio post-HF CCSD(T) Calculations for Triplet and Singlet Methylene in Four consecutive Dunning Basis Sets with Extrapolations to Infinite Limits for Various Molecular PropertiesStationary points for four geometrically different states of methylene: bent and linear triplet meth
Ab Initio Studies on the Preferred Site of Protonation in Cytisine in the Gas Phase and WaterAb initio calculations (HF, MP2, DFT for isolated and PCM for solvated molecules) were performed for

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