**Lectures held by:
Ernő Keszei** ,
Room No. 148
, phone: 372-2500 / extension 1904, __
keszei@chem.elte.hu__

Place & time: Room 063 (Bruckner), Tuesday 14:15 to 16:45

February |
March |
April |
May |
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7 | ||||||

14 | ||||||

14 | ||||||

21 | ||||||

28 |

It is recommended to brush up your knowledge of statistical thermodynamics before the lecture, concerning especially the basics of microcanonical ensemble, calculation of the molecular canonical partition function and the calculation of the equilibrium constant from the canonical partition function. The lecture will cover theories of elementary reactions based on statistical physics: Collision theory, Potential Energy Surfaces (PES) and the Transition State Theory (TST) based on the quasi-equilibrium approximation, TST based on a dynamic approximation on a PES, and quantum dynamical simulations without invoking the Born-Oppenheimer approximation and PES.

**Tuesday February 21**

TST based on a dynamic approximation on a PES, and
quantum dynamical simulations without invoking the Born-Oppenheimer
approximation and PES. Reaction dynamics: Interaction potentials and the harpoon
mechanism. Early experimental methods: large experimental setups for molecular
beam collisions. Recent experimental setups: laser beams and their interaction
with bulk mixtures and molecular beams. State-selective excitation and
state-selective detection.
**To learn:**
your notes, a
booklet on rate theories (or pages 1-25 of the
Hungarian kinetics notes), and Chapter 4
of the
Pilling book / its
Hungarian edition.

**Tuesday February 28**

Experimental methods used to study chemical
kinetics: "classical" methods, discharge flow, continuous flow and stopped flow
reactors, relaxation methods. Methods of detection: resonance fluorescence,
laser induced fluorscence, mass spectrometry. Shock tubes. Flash photolysis and
laser photolysis.**
To learn:** your notes, the presented
material
and Chapter 2 of the
Pilling book / its
Hungarian edition. A booklet on
elementary kinetics, where the last pages discuss pseudo-first-order
reactions in more details (or pages 39-41 of the
Hungarian kinetics notes).

**Tuesday March 7 **

Kinetics of reactions in solution: General considerations
concerning the difference between condensed phase reactions and gas phase
reactions. Electrostatic interactions of ions and dipole molecules and their
contributions to the energetics of reactions. The effect of activity on the rate
of reactions ("primary salt effect").**
To learn:** your notes and Chapter 6 of the
Pilling book /
its Hungarian edition.

**Tuesday March 14**

Kinetics of reactions in solution: Time-dependent rate
constants. Activation controlled and diffusion controlled reactions. Combined
effect of activation and diffusion control.. **
To learn:** your notes and Chapter 6 of the
Pilling book / its
Hungarian edition.

**Tuesday March 21****
**

Theories of
unimolecular reactions.

**To learn: **Chapter 5 of the
Pilling book / its
Hungarian edition + your notes.

**Auxiliary material: **
the presentation shown

**Tuesday March 28**

Fotochemistry. Basic events in photochemical reactions. Photochemical principles
and experimental methods. Some everyday photochemical / photobiological
applications. (e. g. beer chemistry, the mechanism of suntan, etc.)

**To learn: **Chapter 12 of the
Pilling book / its
Hungarian edition + your notes.

**Auxiliary material: **
the presentation shown.

**Tuesday April 4**

Femtochemistry. Experimental methods in the picosecond and femtosecond time
window.

**To learn:** your notes, Chapter 4 of the
Pilling book / its
Hungarian edition, and the projected material.
**Auxiliary material:**
The Hungarian monograph
"Femtokémia..."
is also available. The review article mentioned during the course is available
at the URL
http://arjournals.annualreviews.org/toc/physchem/57/1.
Pulsed lasers and their use in chemical kinetics
(auxiliary material in Hungarian).

**Tuesday April 11**

**Guest speaker**:
László
Wojnárovits, Professor; director of Institute of Isotopes, Hungarian Academy
of Sciences

**Topics**: Radiation chemistry. Thermal versus high-energy
reactions. Interaction of radiation with matter. Chemical reactions induced by
radiations. The method of pulse radiolysis. Kinetic study of short-lived
transients. Chemical background of biological damage due to radiation. Chemical
problems in nuclear energetics.

**To learn: **your notes, the presented material + a
small part of Sections 6.9 and 6.10 of the
Pilling book / its
Hungarian edition. For those who understand Hungarian and have a special
interest:
Wojnárovits László:
Sugárkémia (Akadémiai Kiadó, Budapest 2007) There are four materials of Professor Wojnarovit (Akadémiai Kiadó, Budapest 2007) There are four materials of
Professor Wojnarovits available: 1st,
2nd, 3rd, 4th. A former
material of Professor Schiller on
principles of radiation
chemistry.

**Tuesday April 18 **** Spring holiday
**

**Tuesday April 25**
** Guest speaker**:
Brigitta Dúzs, Ph. D. student

**
Topics**: Nonlinear chemical dynamics: oscillation, chaos and pattern
formation in reaction-diffusion systems.

**To learn:** The
projected material; a tutorial on chaos,
Chapter 11 of the
Pilling book / its
Hungarian edition.
**Auxiliary material:** (for the time being) some Hungarian
material of a former lecture:
Az előadáson vetített ábrák;
egy jegyzetféle
nemlineáris kémiai
dinamikáról,
Gáspár Vilmos
akadémiai doktori
dolgozata, és
"Játsszunk káoszt" című előadása.

**Tuesday May 2**
** Guest speaker: Professor
Tamás Turányi , ELTE
Topics:
Computer models of detailed complex reaction mechanisms. Treatment of several
hundred reactions in, e.g. combustion, atmospheric chemistry or chemical
engineering processes. Propagation of errors in thermodynamic and kinetic
parameters of the reactions. Reduction of detailed mechaninsms and error
calculation for the reduced mechanism's parameters.
To learn:**
Chapter 8.4 of the
Pilling book / its
Hungarian edition, the projected material Part 1
and
Part 2 + your notes.

**Tuesday May 9**

** Guest speaker**: András Aszódi, Bioinformatics
and Scientific Computing Core Facility, CSF GmbH, Vienna

**Topics**: 1) Introduction and basic enzyme kinetics. Saturation kinetics;
Michaelis-Menten (MM) formalism, sigmoid kinetics; allostery. 2) Enzyme
regulation. Positive and negative feedback; kinetics of enzyme inhibition using
MM formalism: competitive, uncompetitive and mixed inhibition. Example of a
complex regulation: modeling glycolytic oscillations. 3) Stochastic enzyme
kinetics: state-space formalism, chemical master equation, stochastic
Michaelis-Menten kinetics.

**To learn: **the projected material (The three parts
are available in a
zipfile.) . The molecular movie shown within
Part 1 is accessible in the file
Dhfr2_ci.avi. Section 8.5 of the Pilling book also contains some material on
enzyme kinetics. An interesting regula. Section 8.5 of the Pilling book also
contains some material on enzyme kinetics.
An interesting regulation problem can be read in a recent Nature issue.
**Auxiliary material:**
Papers mentioned during the lecture can be accessed in the folder
http://keszei.chem.elte.hu/rkinetika/EnzimIrodalom/.

The paper on **global optimisation**: Adam B. Singer et al., J. Phys. Chem. A **
2006,** 110, 971-976 . Deatailed information on the computer code is
available at the URL
http://yoric.mit.edu/gdoc/index.html .

**Tuesday May 16**

Numerical treatment of experimental kinetic data.
Limits of analytical treatment, formulation of kinetic mechanisms, numerical integrators. Correct statistical inference.

**To learn:** your notes, Chapter 4 of the
Pilling book / its
Hungarian edition, and the projected material.
**Auxiliary material:**
included papers and codes in the projected material.

Last modified: March 30, 2017