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- Zbigniew Romanowski, Paweł Kempisty, Jolanta Prywer, Stanisław Krukowski, Agnieszka Torzewska
- The journal of physical chemistry. A
- 2010

Crystallographic structure, total energy, electronic structure, and the most important elastic properties of struvite, NH(4)MgPO(4).6H(2)O, the main component of infectious urinary stones, are… (More)

- Pawel Kempisty, Paweł Strąk, Konrad Sakowski, Yoshihiro Kangawa, Stanisław Krukowski
- Physical chemistry chemical physics : PCCP
- 2017

Thermodynamic foundations of ab initio modeling of vapor-solid and vapor-surface equilibria are introduced. The chemical potential change is divided into enthalpy and entropy terms. The enthalpy path… (More)

- Stanisław Krukowski, Paweł Strąk
- The Journal of chemical physics
- 2006

Nitrogen equation of state at pressures up to 30 GPa (300 kbars) and temperatures above 800 K was studied by molecular dynamics (MD) simulations. The dynamics of the N(2) molecules is treated in hard… (More)

Molecular dynamic simulation program has been developed which can be used to model the static and dynamic properties of molecular nitrogen (N2) under high pressure. The dynamics of the N2 molecules… (More)

- Paweł Strąk, Stanisław Krukowski
- The Journal of chemical physics
- 2007

Quantum mechanical (QM) high precision calculations were used to determine N(2)-N(2) intermolecular interaction potential. Using QM numerical data the anisotropic potential energy surface was… (More)

- Magdalena A. Załuska-Kotur, Stanisław Krukowski, Łukasz A. Turski
- 2003

Following our previously developed twin-spin model description of the equilibrium properties of the O/W(110) system we study its collective diffusion by means of a Monte Carlo dynamics. It is shown… (More)

High precision approximation of the intermolecular potential is necessary for molecular dynamics (MD) simulations of the physical properties of molecular nitrogen (N2). Recently, Quantum Mechanical… (More)

- Paweł Strąk, Stanisław Krukowski
- The journal of physical chemistry. B
- 2011

Determination of shear viscosity of molecular nitrogen (N(2)) by molecular dynamics (MD) in the high density range needs explicit incorporation of the rotational motion and therefore precise… (More)

- Magdalena A. Załuska-Kotur, Stanisław Krukowski, Zbigniew Romanowski, Łukasz A. Turski
- 2001

A model describing surface phase transitions in an O/W~110! system is proposed. The model is based on the hourglass structure of adsorption sites of oxygen on tungsten surface. The hourglass… (More)

- Stanisław Krukowski, Paweł Kempisty, Abraham F. Jalbout
- The Journal of chemical physics
- 2008

GaN (0001) surface in an ammonia-rich vapor ambient, typical for ammonia annealing, metalo-organic vapor phase epitaxy (MOVPE) or hydride vapor phase epitaxy (HVPE) was considered. It was shown that,… (More)

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