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Department of Computational Methods in Chemistry

 

 

department members

 

Andrzej Eilmes, Dr habil, PhD

 

Mariusz Mitoraj, Dr habil, PhD

 

Grzegorz Mazur, PhD

 

Piotr Kubisiak, PhD

basic information

 

 



Research

Research activities are focused on

  • Global optimization methods
  • Development of advanced computational methods in quantum chemistry
Within the Department, a software package for quantum-chemical and microelectrostatic calculations is being developed. The package is also being used for teaching purposes.

Recent papers

  • A. Eilmes, Effect of Molecular Vibrations on the MD/QC-Simulated Absorption Spectra, Int. J. Quant. Chem. 114 (2014) 261
  • A. Eilmes, Ab Initio Molecular Dynamics Simulations of Ketocyanine Dyes in Molecular Solvents, in M. Bubak, T. Szepieniec, K. Wiatr (Eds.), PL-Grid 2011, Lecture Notes in Computer Science, 7136, Springer-Verlag Berlin-Heidelberg, 2012, pp. 276-284
  • G. Mazur, M. Makowski, J. Sumera, K. Kowalczyk, Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry, Computing and Informatics 31 (2012) 665
  • A. Styrcz, J. Mrozek, G. Mazur, A Neural-Network Controlled Dynamic Evolutionary Scheme for Global Molecular Geometry Optimization, Int. J. Appl. Math. Comp. Science. 21 (2011) 559
  • M. Seth, G. Mazur, T. Ziegler, Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations, Theor. Chem. Acc. 129 (2011) 331
  • G. Mazur, M. Makowski, R. Wlodarczyk, Y. Aoki, Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes, Int. J. Quant. Chem. 111 (2011) 819
  • G. Mazur, M. Makowski, M. Brela, Effective Resource Allocation in Parallel Quantum-Chemical Calculations, Computing and Informatics, 30 (2011) 761
  • M. Wielgosz, G. Mazur, M. Makowski, E. Jamro, P. Russek, K. Wiatr, Analysis of the Basic Implementation Aspects of Hardware-Accelerated Density Functional Theory Calculations, Computing and Informatics, 29 (2010) 989
  • G. Mazur, M. Makowski, Development and Optimization of Computational Chemistry Algorithms, Computing and Informatics, 28 (2009) 115
  • G. Mazur, R. Włodarczyk, Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes, J. Comp. Chem. 30 (2009) 811
  • G. Mazur, An Improved SCPF Scheme for Polarization Energy Calculations, J. Comp. Chem. 29 (2008) 988

Seminars

Department seminars, organized together with the Department of Theoretical Chemistry, take place on Wednesdays, 10:15 am, room 17. The list of presentations is maintained by the Department of Theoretical Chemistry.

Teaching

Teaching activities at the Department involve mainly:

  • information technology for chemistry and environment protection students
  • numerical methods
  • molecular modelling
  • applied mathematics
MSc theses completed in the Department

Other activities

Another important field of activity is supervision and development of the Faculty computer network services.


 

Modified by: Mariusz Pilch, 2014-10-02 14:46:06
   

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