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Publication description

Volume 9(1) 2003

Publication structure:
  • Volume 9(1) 2003
    • Scientific Achievements of Professor Jacek Rychlewski(1947-2003)
    • Variational Calculations on the 2P1/2 Ground State of Boron Atom Using Hydrogenlike Orbitals
    • Explicitly Correlated Wave Functions in Quantum Monte Carlo
    • Evaluation of Rail Traffic Quality in Poznań by Computer Simulation
    • Parametrization of 2-Aminopurine and Purine in Charmm All-Atom Empirical Force Field
    • Efficiency of Matrix Elements Computations on Parallel Systems
    • Theoretical Studies of 1H, 13c and 15N NMR Spectra for Model Structures Of N-Methylmorpholinium and N-Methylpiperidinium Betaines
    • Connected Triple Excitations in the Equation-Of-Motion Coupled Cluster Calculations of the Energies and Properties of Excited States: HCN Molecule
    • Non-Born-Oppenheimer Calculations of H3
    • Increasing the Stability of Linear r12-Calculations on the Multi-Reference Level of Theory
    • Hydroxycarboxylic Acids in Chiral Recognition: Modeling the Amine – Hydroxycarboxylic Acid Interactions
    • Two Interacting Particles in a Parabolic Well: Harmonium and Related Systems
    • Exponentially Correlated Gaussian Functions in Variational Calculations. The Ef 1∑+g State of Hydrogen Molecule
    • Ab Initio Server Prototype for Prediction of Phosphorylation Sites in Proteins