ProChimia is a company that develops and sales chemicals for self assembling, biocompatible, non-fouling and/or functionalized surfaces. Our selection is truly unique, and the quality of our products is unparalleled. The thiols, disulfides, silanes and coupling reagents we sell are rigorously tested for purity and efficiency. The compounds we produce form self assembly monolayer and modify features of both flat surfaces and nanoparticles. We also offer custom synthesis services within a variety fields of organic chemical expertise.

http://www.prochimia.com/

data: 20-04-2010 | szczegóły

My research activities focus on the development and applications of computational methods for investigating structure, properties and reactivity of large and complex chemical systems. The spectrum of developed methods ranges from global structure optimization algorithms over combined quantum mechanics - molecular mechanics (QM/MM) and quantum mechanics - quantum mechanics (QM/QM) approaches, to quantum chemical methods for extended systems. These methodological developments are applied within research projects conducted in close collaboration with experimental groups from different disciplines of chemistry and physics.

http://www.marek-sierka.com/research/invited-talks

data: 24-06-2011 | szczegóły

The evaluation of the electronic Coulomb term is one of the limiting steps in many quantum chemical methods, e.g., DFT, Hartree-Fock, and MP2. The multipole accelerated resolution of identity (RI) for Coulomb (MARI-J) method, which Dr. Sierka developed during his postdoc with Reinhart Ahlrichs, has became one the key components to the computational efficiency of TURBOMOLE. It allows for rapid evaluation of the electronic Coulomb interactions and offers speedups approaching two orders of magnitude over the traditional methods. Our recent research in this area is devoted to the extension of quantum chemical methods available within the TURBOMOLE program to periodic systems such as surfaces, interfaces and bulk solids. The main features of this new implementation are sparse storage of real space integrals and density matrices, the use of RI approximation and hierarchical approaches for numerical integration of exchange-correlation terms in DFT. Its core is a new formulation of RI approximation for the Coulomb term which treats molecular and periodic systems of any dimensionality on an equal footing. The outcome of this project will play a crucial role in future developments and applications of the TURBOMOLE program package to surfaces, interfaces and bulk systems.

http://www.marek-sierka.com/

data: 20-07-2011 | szczegóły

My research activities focus on the development and applications of computational methods for investigating structure, properties and reactivity of large and complex chemical systems. The spectrum of developed methods ranges from global structure optimization algorithms over combined quantum mechanics - molecular mechanics (QM/MM) and quantum mechanics - quantum mechanics (QM/QM) approaches, to quantum chemical methods for extended systems. These methodological developments are applied within research projects conducted in close collaboration with experimental groups from different disciplines of chemistry and physics.

http://www.marek-sierka.com/curriculum-vitae

data: 20-07-2011 | szczegóły

My research activities focus on the development and applications of computational methods for investigating structure, properties and reactivity of large and complex chemical systems. The spectrum of developed methods ranges from global structure optimization algorithms over combined quantum mechanics - molecular mechanics (QM/MM) and quantum mechanics - quantum mechanics (QM/QM) approaches, to quantum chemical methods for extended systems. These methodological developments are applied within research projects conducted in close collaboration with experimental groups from different disciplines of chemistry and physics.

http://www.marek-sierka.com/research/methods

data: 20-07-2011 | szczegóły

A combined QM/MM approach has been developed that describes the reactive part of a chemical system quantum mechanically (QM) and its environment by analytical potential functions or force fields (MM). The QMPOT program which implements this method allows for a flexible combination of different software packages and includes an efficient optimizer for both minima and for transition structures. This way it is possible to locate transition states in systems with several hundred degrees of freedom - an essential prerequisite for the study of chemical reactions and processes in extended systems. Current development of QMPOT involves a cooperation with the Scienomics company. Our present research within the field of hybrid methods is focused on electronic embedding approaches. The main application area within this project is heterogeneous catalysis.

http://www.marek-sierka.com/research/publications

data: 22-07-2011 | szczegóły

My research activities focus on the development and applications of computational methods for investigating structure, properties and reactivity of large and complex chemical systems. The spectrum of developed methods ranges from global structure optimization algorithms over combined quantum mechanics - molecular mechanics (QM/MM) and quantum mechanics - quantum mechanics (QM/QM) approaches, to quantum chemical methods for extended systems. These methodological developments are applied within research projects conducted in close collaboration with experimental groups from different disciplines of chemistry and physics.

http://www.marek-sierka.com/research/applications

data: 29-07-2011 | szczegóły