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Editorial
Performance Modeling and Analysis of Distributed Object-Oriented Software
On the Euclidean Minimum Spanning Tree Problem
CBSP:A Predictor of Sequences of Correlated Branches A Way to Reduce Aliasing in Branch Prediction Tables
On the performance of density functional theory methods in the prediction of the
electric polarizability and hyperpolarizability of ozone
P-stable Four-Step Exponentially-Fitted
Method for the Numerical Integration of the Schrödinger Equation
On the use of 'arc length' and 'defect' for mesh selection for differential equations
On the systematic optimization of new basis sets of Gaussian-type functions for calculations
on ozone
Facing the Conceptual Conceptual Complexities in Business Domain Modeling
Parallel Techniques for the Virtual Cell
Semantic Heterogeneity: Problem and Solution Frameworks
Corrigendum
On Deploying Scientific Software within the Grid-TLSE Project
A Simplified View of Nerode Equivalence
Navigating the Methodology Jungle - The communicative role of modeling
techniques in information system development
Facing the Conceptual Complexities in
Business Domain Modeling
How Important are High-Level ab initio
Treatments for the Interaction Dipole Moment and Polarizability of Hene?
The Aggregate General Design Cycle as a Perspective on the Evolution of Computing
Communities of Interest
FIT: A Fast Algorithm for Discovering Frequent Itemsets in Large Databases
Multi-attribute Services Brokering in Agent-based Virtual Private Networks
Dedicated to the memory of Prof. Dr. Jaroslav Koutecký
(1922-2005)
Positional Isotope Effect for the Water Tetramer
Tight-binding Calcium Clusters from Adaptive Tempering Monte Carlo Simulation
Magnetic and Spectroscopic properties of deposited transition metal clusters:
A case study for Os on Fe(001)
A Density Functional Study of Structures and Vibrations of
Ta3O and Ta3O-
A Density Functional Study of Structures and
Stability of Ni8, Ni8+ and Ni8-
Cluster
Close-packing transitions in clusters of Lennard-Jones spheres
Dynamic Breaking and Restoring of Finite Water Chains inside Carbon Nanotubes
Frequency dependence of chiral carbon nanotubes electronic hyperpolarizability determined with sum over states method
Structural stability of CmTin microclusters and
nanoparticles: Molecular-dynamics simulations
Density Functional Study of Beryllium
Clusters
Dissociative and Associative Attachment of CO,
N2 and NO to iron Clusters Fe4, Fe4-
and Fe4+
Recent progress in the computational study of transition metal doped Si clusters
Ab initio studies on the aromaticity of mixed tetramer neutral clusters
On the performance of DFT methods on electric
polarizability and hyperpolarizability calculations for the lithium
tetramer
Interaction of Nutric Oxide and Nitric Oxide Dimer with Silver Clusters
The 2D-3D structural transition and chemical bonding in elemental boron nanoclusters
Li and Be clusters: Structure, bonding and odd-even effects in half-filled systems
Clustering of water molecules on model soot particles: an ab initio study
Electron correlation effects in small iron clusters
A theoretical study on size-dependent properties of rock-salt ZnS clusters
Enhancement of fullerene stabilities from excited electronic states1
Fusion and fission of atomic clusters: recent advances
Structural and Electronic Properties of Gold Clusters
Cluster Origin of the Solubility of Single-Wall Carbon Nanotubes
The story of the Si6 magic cluster
Structures and Stabilities of Small Silicon Cluster: High-Level
Ab initio Calculations of Si6
Mixed Discontinuous Finite Element Methods for Multiphase Flow in Porous Media
On the Electric Dipole (hyper)polarizability of Difluorodiacetylene (F-C≡C-C≡C-F)
Efficient FPGA Implementation of Novel Cryptografic Hashing Core
A Rigorous Method for Synthesis of Offset Shaped Reflector Antennas
A Block Implicit Advanced Step-point (BIAS) Algorithm for Stiff Differential Systems
Investigations of Nonlinear Forces in Metal Cutting
Optimization of a Gene Analysis Application
On the nonexistence of strictly monotonic Hölder continuous functions
An Algorithm for Optical Flow Computation Based on a Quasi-Interpolant Operator
An Elegant l-exclusion Algorithm for Shared Memory Systems
An analysis of discretisations of inverse diffusion equations
Static Dipole Polarizability and Hyperpolarizability of F2 from Density Functional Theory Calculations. Similarities and Dissimilarities with Conventional ab initio Results
Static Dipole Polarizability of N-Octane Calculated With MinPol Basis Sets
Singular Value Decomposition (SVD) Based Attack on Different Watermarking Schemes
Asymptotic Complexity of Algorithms via the Nonsymmetric Hausdorff Distance
Erratum to "Optimization of a Gene Analysis Application"
Theoretical Studies on Molecular Recognition and Self-Assembly
Rules for Migrating from Entity Relationship (ER) Diagrams to Object Relationship (OR) Diagrams
B-spline Method for Solving General Singularly Perturbed Boundary Value Problems Using Fitted Mesh
Theoretical Modeling of the N-H and N-D Stretching Bands of Hydrogen-Bonded 1-Methylthymine Crystal and Its Deuterated Form
Geometry Optimization of ZnnCdm and (AlTiNi)n Clusters by the Modified Diffusion Monte Carlo Method
Exploring Vibrational Optical Activity with PyVib2
Theoretical Design of Optical Switches Using the Spin Transition Phenomenon
Understanding Normal Modes of Molecules and Clusters
Structure and Polarizability of Small (GaAs)n Clusters (n= 2, 3, 4, 5, 6, and 8)
Relativistic and Electron Correlation Effects as a Tool for Explaining Some Trends in Molecular Properties and Interactions
Quantum Chemical DFT and Spectroscopic UV-Vis-NIR Analysis of a Series of Push-Pull Oligothiophenes End-Capped by Amino/Cyanovinyl Groups
Assessment of the Negentropy Based Stopping Time Criterion in the Diffusive Restoration of Digital Images
A Collocation Method for Global Approximation of General Second Order BVPs
Error Control in Terms of Linear Functionals Based on Gradient Averaging Techniques
Closed Newton-Cotes Trigonometrically-Fitted Formulae for Numerical Integration of the Schrödinger Equation
Two Linear Programming Models for Deriving the Priority Vector of Fuzzy Preference Relation
Excitation Energies from a Partially Spin-Restricted Wave Function
Electric and Magnetic Properties of Atoms and Molecules: A special issue in honour of Professor A.D.Buckingham
Hartree-Fock limit values of multipole moments, polarizabilities and hyperpolarizabilities for atoms and diatomic molecules
Dynamic Polarizability Functions of the Hydrogen Molecule
Computation of Optical Rotation using Time-Dependent Density Functional Theory
The Account of Molecular Multipole Moments in the Study of the Effect of Locally Anisotropic Polarizable Deformable Medium on the Nonlinear Optical Response of Incorporated Chromophore
First-Principles Langevin Molecular Dynamics Studies of Metallic and Semiconductor Clusters: GGA versus LDA Results
On the Many-Body Components of Interaction-Induced Electric Properties: Linear Fluoroacetylene Trimer as a Case Study.
Response Properties of 2-Electron 2-D Quantum Dots: Triplet Versus Singlet.
Theoretical Evaluation of the Faraday Effect in Organic Compounds
DFT Optimized All-Electron Basis Sets for Gradient Corrected Functionals: 4d Transition Metals
The Dipole Polarizability of Uracil in Aqueous Solution. A Sequential Monte Carlo/Quantum Mechanics Study
Electronic Structure Principles in Static and Dynamic Situations
Parallelization Efficiency of the Elongation Method and its Application to NLO Design for Urea Crystal
Ab Initio Studies of the Dipole Moments and Polarizabilities of p-nitroaniline and Related Molecules in their Ground and Excited States.
Static Polarizabilities (α) and Second Hyperpolarizabilities (γ) of One-Dimensional Hydrogen-Bonded Formamides
Theoretical Modeling of Cation-π interactions in Various Environments: Case Study Using Benzene…Ammonium and Benzene…Tetramethyl- Ammonium Ion Interactions as Model Systems
Partial Least Squares Prediction of the Hyperpolarizabilities of Aniline Octamer Derivatives
On the Efficient Selection of Frequencies for Interpolating Dynamic Multipole Polarizabilities
Origin of the Bulk Effect on the NLO Property of P-terphenyl Microcrystalline Structure - Computer Simulations
Average Low and High Momenta in Singly-Excited 1snl States of the He Atom
Hartree-Fock Calculations of Optical Hyperpolarizability of Molecules, Fullerenes, and Carbon Nanotubes Interacting With Ionic Crystal Surface
Homogenoues Solvent Models for Linear and Nonlinear Optical Properties
Second Hyperpolarizability of Zethrenes
Structure and Charge Distribution, Electronic and Vibrational (Hyper)Polarizabilities of Some TICT Molecules
Analytical Dipole Moments and Dipole Polarizabilities of Oxygen Mono-Fluoride and Nitrogen Dioxide: A Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Method
The Effect of Xenon Insertion on the Linear and Non-Linear Optical Properties of HXeOH and HXeSH
Role of Dipolar Interactions in Fine-Tuning the Linear and Nonlinear Optical Responses in Porphyrins
Electronic Electrostatic Potentials of Molecules, Local Hardness, Local Polarizability and Local Ionization Energy
Dipole Polarizability of Sodium
Correlated Linear Response Calculations of the C6 Dispersion Coefficients of Hydrogen Halides
Evaluation of NMR Chemical Shift by Fragment Molecular Orbital Method
A Distributed Hyperpolarizability Model for Liquid Water
Theoretical Study on the Polarizabilities of Molecules in Solution by the Quantum Mechanical/Molecular Mechanical Approach: Comparison with the Polarizable Continuum Model
Vibrational Spectroscopic Signature Indicating the Mixing of the Cis Conformers in Liquid N-Methylformamide
Real Time Dynamics of Hole Propagation in Strongly Correlated Conjugated Molecular Chains: A time-dependent DMRG Study
Removing extra frontier parameters in QM/MM methods : a tentative with the Local Self-Consistent Field approach
The Boron Connection: From Si6 to C6 and Much More
The Evaluation of the Asymptotic Relations, Limits of Series,
Integrals and Integral Representations of Elementary and Special
Functions Using the Shifted Dirac Delta Function δ(x-1)
Semantic Wrappers for Semi-Structured Data Extraction
A Ghost Bit Based Finite Field Arithmetic for FPGAs
A Scalable Finite Field Multiplier with Interleaving
Reduction
An Automatic Speech-to-Speech Translator
A Posteriori Error Estimates for Some Problems in Linear
Elasticity
Trigonal Vacancies, Simple Crystal Electrostatics of C60 Anions and
Possible Phases of Superfullerides
Arithmetic Average Discretization and Two-Step BLAGE
Iterative Method for the Solution of Elliptic Partial Differential
Equations
Finding Zeros and Extrema of an Univariate Real Function
through a General False Position Method
A Grand Canonical Monte Carlo Simulation of the
Aggregation of Water Molecules on Chemically Modi¯ed
Soot Particles
On the Charge Distribution and Electric Response
Properties of CxSiy (x + y = 4) Clusters:
An ab initio Approach |