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Department of Computational Methods in Chemistry

 

 

department members

 

Andrzej Eilmes, Dr habil, PhD

 

Grzegorz Mazur, Dr habil, 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, 2020-01-03 11:46:30
   

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