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MOLECULAR-DYNAMICS-NEWS  November 2011

MOLECULAR-DYNAMICS-NEWS November 2011

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Subject:

Ph.D. student position in theoretical spectroscopy at the University of Wuppertal

From:

Per Jensen <[log in to unmask]>

Reply-To:

Per Jensen <[log in to unmask]>

Date:

Thu, 24 Nov 2011 10:30:54 +0100

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Ph.D. Student Position in Theoretical Spectroscopy: ”Simulation of rotation-
vibration spectra of floppy molecules by means of the program TROVE”

A Ph.D. student position (67% of the BAT IIa/E13 salary) is available in the research 
group “Theoretical Spectroscopy” (http://www.ptc.uni-
wuppertal.de/team/hochschullehrer/prof-per-jensen-phd.html) at the University of 
Wuppertal, Germany, initially for two years. The research project ”Simulation of 
rotation-vibration spectra of floppy molecules by means of the program TROVE” is 
supported by the Deutsche Forschungsgemeinschaft (DFG).

The research focuses on the development and application of modern, computer-
based methods for the simulation of rotations-vibration-spectra of small molecules 
that are, or could be, present in space or in the Earth’s atmosphere. The work is 
intended to assist the investigation, by remote sensing experiments, of interstellar 
space, the outer layers cool stars and the upper layers of the terrestrial atmosphere. 
With the program system TROVE [Theoretical ROtation-Vibration Energies; S. N. 
Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126-140 (2007)], the 
rotation-vibration spectrum of any molecule in an isolated electronic state can, at 
least in principle, by simulated by variational calculations. In the framework of the 
project, various extensions of TROVE are planned, aiming at making TROVE more 
flexible and thus applicable in practice to more diverse molecules. The extensions 
include a correct treatment of singular points of the Hamiltonian, an implementation 
of permutation-inversion-symmetry (as expressed by the molecular symmetry group) 
for spherical top molecules, a description of molecules with more than one large-
amplitude vibration, and the simultaneous treatment of interacting electronic states 
(i.e., the breakdown of the Born-Oppenheimer approximation). The project is carried 
out in close collaboration with Dr. Sergei N. Yurchenko, University College London, 
UK.

In addition to the specific Ph.D. education in theoretical chemistry, the University of 
Wuppertal offers, through the Centre for Graduate Studies (http://www.zgs.uni-
wuppertal.de), workshops and courses for further education and for acquiring key 
qualifications.

The position is open to applicants of all nationalities. Applicants should have a 
Diplom or a Master’s degree in chemistry, physics or a related subject, good 
knowledge of English, and enthusiasm for theoretical chemistry, theoretical 
spectroscopy and computer applications. Interested and talented candidates (ideally 
with knowledge of programming and a thorough education in theoretical chemistry 
and/or spectroscopy) should send their application with curriculum vitae, a short 
motivation letter and contact information for two persons to supply letters of reference  
by e-mail (preferably as pdf) to

Prof. Per Jensen, Ph.D.
FB C – Physikalische und Theoretische Chemie
Bergische Universität Wuppertal
Gaussstrasse 20
42097 Wuppertal, Deutschland
(e-Mail: [log in to unmask]).







Doktorandenstelle in Theoretischer Spektroskopie: ”Simulation of rotation-
vibration spectra of floppy molecules by means of the program TROVE”

In der Arbeitsgruppe “Theoretische Spektroskopie” (http://www.ptc.uni-
wuppertal.de/team/hochschullehrer/prof-per-jensen-phd.html) an der Bergischen 
Universität Wuppertal ist ab sofort für zunächst zwei Jahre eine Doktorandenstelle 
(67% von BAT IIa/E13) zu besetzen. Das Forschungsvorhaben ”Simulation of 
rotation-vibration spectra of floppy molecules by means of the program TROVE” wird 
von der Deutschen Forschungsgemeinschaft (DFG) gefördert.

Im Fokus der Forschung stehen die Entwicklung und Anwendung moderner, 
rechnergestützter Methoden zur Simulation der Rotations-Schwingungsspektren 
kleiner Moleküle, die im Weltraum oder in der  Erdatmosphäre vorhanden sind oder 
vorhanden sein könnten.  Die Arbeiten dienen zur Unterstützung der Erforschung des 
interstellaren Raums, der äußeren Schichten von kühlen Sternen und der höheren 
Schichten der Erdatmosphäre durch Fernerkundungsexperimente. Mit dem 
Programmsystem TROVE [Theoretical ROtation-Vibration Energies; S. N. Yurchenko, 
W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126-140 (2007)] kann, zumindest im 
Prinzip, das Rotations-Schwingungsspektrum eines willkürlichen Moleküls in einem 
isolierten Elektronenzustand  durch  Variationsrechnungen simuliert werden. Im 
Rahmen des Forschungsvorhabens sind  mehrere Erweiterungen des TROVE-
Programmsystems geplant; die Erweiterungen zielen darauf, TROVE flexibler zu 
machen und damit in der Praxis für eine größere Menge von verschienenen 
Molekültypen einsetzbar. Die Erweiterungen beinhalten eine korrekte Behandlung 
von singularen Punkten des Hamiltonoperators, eine Implementation der 
Permutations-Inversions-Theorie der molekularen Symmetriegruppen für 
Kugelkreisel, die Beschreibung von Molekülen mit mehreren Großamplitude-
Schwingungen sowie die gleichzeitige Behandlung zweier wechselwirkenden 
Elektronenzustände (d.h. des Zusammenbruchs der Born-Oppenheimer-Näherung). 
Das Projekt wird in enger Zusammenarbeit mit Dr. Sergei N. Yurchenko, University 
College London, UK, durchgeführt.

Zusätzlich zur spezifischen Promotionsausbildung im Fach Chemie bietet die 
Bergische Universität im Rahmen des Zentrums für Graduiertenstudien 
(http://www.zgs.uni-wuppertal.de) Workshops und Kurse zur fachlichen 
Weiterbildung und zum Erwerb von Schlüsselqualifikationen.

Staatsangehörige aller Nationalitäten können sich bewerben. Bewerberinnen und 
Bewerber sollten ein Diplom oder einen Masterabschluss in Chemie, Physik oder 
verwandten Gebieten haben, gute englische Sprachkentnisse besitzen und sich für 
Theoretische Chemie/Spektroskopie und Computeranwendungen begeistern können. 
Interessierte und talentierte Kandidatinnen und Kandidaten (idealerweise mit 
Programmierkenntnissen und einer fundierten Ausbildung in Theoretischer Chemie 
und/oder Spektroskopie) senden ihre Bewerbung mit Lebenslauf, kurzem 
Motivationsschreiben, sowie Kontaktdaten zweier Referenzpersonen (vorzugsweise 
als pdf) per E-Mail an

Prof. Per Jensen, Ph.D.
FB C – Physikalische und Theoretische Chemie
Bergische Universität Wuppertal
Gaussstrasse 20
42097 Wuppertal, Deutschland
(e-Mail: [log in to unmask]



-- 
Per Jensen                                   Room  : L 13.12            
FB C - Mathematik und Naturwissenschaften    Phone : +49 202 439 2468   
Fachgruppe Chemie                            Fax   : +49 202 439 2509   
Bergische Universitaet Wuppertal   
D-42097 Wuppertal
Germany

E-Mail: [log in to unmask]    
WWW   : http://www.ptc.uni-wuppertal.de/team/hochschullehrer/prof-per-jensen-phd.html

The table of contents and a synopsis of the newly published book
``Fundamentals of Molecular Symmetry'' by Philip R. Bunker and PJ are at:
http://www.crcpress.com/shopping_cart/products/product_detail.asp?sku=IP298

Information about ``Computational Molecular Spectroscopy'' 
edited by PJ and Philip R. Bunker can be obtained from 
http://www.chem.uni-wuppertal.de/cms/                         

Information about the second edition of ``Molecular Symmetry and Spectroscopy'' 
by Philip R. Bunker and PJ can be obtained from 
http://pubs.nrc-cnrc.gc.ca/eng/books/books/9780660196282.html

To join or leave the molecular-dynamics-news email list, go to:
http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html

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