Post-doc position: “Ab initio free energy calculations for molecule – surface interactions with chemical accuracy”
available immediately and limited to 11/2020 (project end).
To achieve chemical accuracy for molecule – surface interactions (Piccini et al., Angew Chem Int Ed 54, 2016, 5235; Piccini et al. J Phys Chem C 119, 2015, 6128) a method has been developed to calculate vibrational partition functions using anharmonic vibrational energies. The latter are obtained by solving 3N one-dimensional vibrational problems (see: Piccini & Sauer, J Chem Theory Comput, 10, 2014, 2479). The post-doc is expected to further develop the methodology into robust protocols, for example by identifying
(i) subspaces of normal modes for which anharmonicities can be obtained by simple scaling
(ii) subspaces that correspond to rigid body motions relative to the surfaces
(iii) modes that involve internal rotations.
The task involves programming, testing and challenging applications as well as comparison with free energy simulations by Monte Carlo methods and Molecular Dynamics. Candidates are expected to have a PhD in Theoretical Chemistry/Physics, programming skills and profound knowledge of quantum chemical methodology in particular for nuclear motions in anharmonic potentials.
(Of course we will also support applications of qualified candidates for a Humboldt fellowship
Applications by email (email@example.com) to Professor Joachim Sauer, Institut für Chemie, Humboldt-Universität zu Berlin
The third MOLIM General Meeting (MGM3)
The third MOLIM General Meeting will be held at Hotel Hungaria, Budapest, Hungary between April 19-21, 2018.
The registration site is already available: please follow this link!
New PhD Position of Theoretical Chemistry at the University of Vienna
The group of Prof Leticia Gonzalez at the Institute of Theoretical Chemistry, University of Vienna, is seeking for a PhD student (Reference number: 8012). The position is funded for 4 years and paid according to the Austrian collective bargain agreement with the rate of 30hours/week.
The successful candidate will work on photocatalysis and non-adiabatic dynamics of transition metal complexes, possibly also in collaboration with experimental partners from synthetic chemistry and spectroscopy. The goal is to use and implement new quantum chemical and dynamical methods to treat large and complex systems. A teaching load of 2h/semester is expected from the candidate.
Successful candidates have a degree in Chemistry or Physics, strong background in theoretical chemistry, knowledge of inorganic chemistry, excellent communications skills and are fluent in English. German knowledge or the willingness to learn is expected.
Interested candidates should send a motivation letter, curriculum vitae, certificates and names of two reference persons to the online job portal at this link.
Book of Abstracts for the first MOLIM workshop
We are pleased to announce that the Book of Abstracts for the first MOLIM workshop dedicated to one specific topic, in this case to Intermolecular Interactions, is available at the website of the workshop (alternatively, it can be downloaded from here). The workshop has a special session dedicated to Task Force 2 of MOLIM, i.e., to current challenges on helium nanodroplets. The participants of the workshop also include several members of Task Force 1.
New MOLIM workshop
The website of the MOLIM workshop on Intermolecular Interactions is now available here.
The workshop on Intermolecular Interactions is part of the COST action "Molecules in Motion" (MOLIM). The topics include: fundamentals of intermolecular interactions, DFT in applications to intermolecular interactions, current challenges in Helium nanodroplets, intermolecular potentials, and cluster dynamics.
The workshop will take place in Santiago de Compostela (Spain), starting on the 2nd October in the morning, and ending on the 4th before lunch. The workshop venue will be the Faculty of Chemistry (Aula Magna Auditorium). The Faculty of Chemistry is located in the South Campus.
Speakers are encouraged to bring junior collaborators. Each junior participant will give a 15 minute short talk and present a poster.
Joint training school '' New avenues in molecular theories: From the lab to beyond the Earth "
Joint Training School of the COST actions CM1405 MOLIM & CM1401 Our
Astrochemical History will take place in Belgrade, Serbia, from August 31 to
September 06, 2017 and is expected to welcome up to 40 students from both actions.
The school focuses on theoretical methods that cover three families of topics:
A) Isolated molecules: Standard Model of atoms and molecules; High resolution molecular spectroscopy; Pre-Born-Oppenhaimer theory; Ions in astrochemistry; Symmetry
B) Interaction of molecules: Solid state spectroscopy; Atomic and molecular collisions; Reactivity; Solid State Reactivity
C) Applications: Atmospheres; Astrophysical modelling; Lineshape and atmosphere; Astrophysical Observations.
World-renowned experts will present the most relevant state-of-the-art techniques and their applications. For more information, please visit the official website of the school: link
COST News - July 2017
New Chair Position of Physical Chemistry at the University of Vienna
At the Faculty of Chemistry of the University of Vienna the position of University Professor of Physical Chemistry is to be filled.
For further details, please see this PDF.
Post-doc position at UNamur
A one-year of post-doctoral position, with a possibility of extension, is available at the University of Namur in the newly-established Namur Institute of Structured Matter and particularly the Theoretical Chemistry Lab.
For further details, please see this PDF.
Latest update of the values of the fundamental constants
2nd MOLIM Training School: Advanced technics for molecular spectroscopy and dynamics, March, 6th to 10th 2017, Paris-Saclay University
The 2nd MOLIM Training School focuses on the recent experimental developments occurred in the field of molecular spectroscopy and reaction dynamics. World-wide experts working in European country will be invited to present the most relevant state-of-the-art techniques and their applications. The trainees will benefit from visits of the brand new laser servers ATTOLAB and CILEX as well as of the synchrotron SOLEIL. By team of 2 to 3 trainees, the students will be involved in a laboratory project hosted in several laboratories of the Paris-Saclay University.
The registration is open to Master students, Ph.D students, post-docs and permanent scientist from all European countries. Affiliation to the COST MOLIM is not required to participate to this school. The school can welcome up to 40 Europeans trainees and 10 more students from Paris region.
The registration deadline is fixed at Feb 24th 2017. Booking of rooms by the Committee will be possible up to Jan. 31st 2017.
An STSM success story: Directly probing anisotropy in atom-molecule collisions through quantum scattering resonances
A collaboration among research teams of Israel, Germany, Poland, and the Netherlands, which received support through a MOLIM STSM in 2015 (Dr. Wojciech Skomorowski visited MOLIM MC member Prof. Ad van der Avoird), resulted in a publication in Nature Physics. The paper, reviewed by Prof. Roland Wester from Austria, reports a state-of-the-art combined experimental and theoretical study on the microscopic details of an atom-molecule, He* + H2 collision. At a resonance which occurs for a specific collision energy of 270 mK, the rate coefficient for an atom-molecule collision leading to reaction is suddenly increased by an order of magnitude. With the existence of the scattering resonance, the authors have found a "microscope" that allows to peak into the directionality of an atom-molecule interaction at a detailed quantum-mechanical level. A distinguishing feature of the paper is that the process is not only measured very accurately in experiments, but is also predicted by state-of-the-art quantum mechanical computations.
The second MOLIM General Meeting (MGM2)
The second MOLIM General Meeting will be held at at Hotel Lero in Dubrovnik, Croatia between October 10-12, 2016.
The registration site is already available: please follow this link!
COST News - September 2016
COST News - March 2016
Summer School: Supramolecular Chemistry – Ideas, Design and Methods for Investigations
An International Summer School “Supramolecular Chemistry – Ideas, Design and Methods for Investigations” will be held from June 16th to
18th 2016 in Borovets (a mountain resort near Sofia, Bulgaria).
Poster of the Summer School is already available: here.
The registration form can be downloaded from: here.
23rd International Conference on Spectral Line Shapes
The 23rd ICSLS will be held at Nicolaus Copernicus University in Toruń, Poland on June 19-24, 2016. The official website is already available here.
COST News - March 2016
Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters
The virtual issue of AMOC 2015 organised by three MCs of MOLIM became online. The issue can be accessed at site of JCP A.
The first MOLIM Training School (MTS1)
The 1st MOLIM Training School (MTS1) “Molecular Potentials and Dynamics: The Starting Journey”, organized by A. J. C. Varandas (Chair), Rui Fausto (co-Chair), and Pedro Caridade (Secretary), will be held from March 30 to April 3, 2016, in Curia, Portugal. The scientific program of MTS1 focuses both on experimental and theoretical aspects of molecular interactions, collision dynamics, spectroscopy, as well as related fields. MTS1 involves 11 trainers, world-wide experts summarizing at an introductory post-graduate level their chosen topics, with the objective of revealing the fundamental knowledge and current thinking. It is hoped that the authoritative contributions presented at MTS1 will also appeal to non-specialists in some of the fields covered. MTS1 will comprise contributions covering a wide range of topics, from electronic structure theory to rotational-vibrational spectroscopy, as well as the dynamics of elastic, inelastic and reactive encounters between atoms, molecules, ions, clusters, and surfaces.
Every day MTS1 will have a section where the trainees will present and discuss their own ongoing research with the trainers and the other trainees following poster presentations.
The list of trainers include:
- S. Adhikari (Calcutta – India)
- J. L. Alonso (Valladolid – Spain)
- A. G. Császár (Budapest – Hungary)
- R. Fausto (Coimbra – Portugal)
- M. Hochlaf (Paris – France)
- P. Jensen (Wuppertal – Germany)
- I. Kleiner (Paris – France)
- T. J. Martinez (Stanford – CA, USA)
- A. J. C. Varandas (Coimbra – Portugal)
- W.-T. Yang (Durham – NC, USA)
- G. Zerbi (Milano – Italy)
The number of trainees is limited to 74 with the following distribution:
30 trainees with full accommodation and local travelling support from the COST action MOLIM
16 trainees with partial support from MOLIM
28 (at maximum) trainees not supported by MOLIM.
Detailed information about MTS1 can be found at http://www.uc.pt/go/molim2016 with the pre-registration open. Grant applications and poster submissions will become available at the same site.
COST News - November 2015
Research Associate in Theoretical Molecular Physics - Calculation of Molecular Linelists
For the potential benefit of our MOLIM network, the supervisors, and the prospective candidates we note that applications are invited for a post-doctoral position to work with Dr Sergey Yurchenko and Prof Jonathan Tennyson as part of the ExoMol team (www.exomol.com) aimed at calculating extensive line lists as input for spectroscopic models of the atmospheres of extrasolar planets (and other hot bodies). The opening is to compute line lists for hydrocarbons using high level ab initio procedures based on the state-of-the-art electronic structure and variational nuclear motion methods. We are looking for candidates with a solid research training in the quantum mechanics of medium size molecules and an interest in applications to astrophysical problems.
The post is open from the 1st of April 2016. This project is funded by STFC for 2 years in the first instance.
Closing date for applications: 30 Nov 2015
Further particulars and application procedure can be found via:
Informal enquiries can be made to
Dr Sergey Yurchenko (firstname.lastname@example.org)
Prof Jonathan Tennyson (email@example.com)
Department of Physics and Astronomy,
University College London, Gower St, London WC1E 6BT, UK.
Telephone: (+44) 2033056745.
First MOLIM WG3 Meeting
The first MOLIM WG3 Meeting will take place in Bratislava between March 21 - 22, 2016.
For more information, please visit the official website of the WG3 Meeting!
Attention is drawn to a CECAM School entitled "Quantum dynamics in molecular systems: theory, modelling, simulation", which will take place at Université Paris-Sud between November 9 - 13, 2015.
The purpose of the School is to present the state-of-the-art approaches for the treatment of atomic and molecular collisions involving both ground and excited electronic states. It covers the computation of multidimensional potential energy surfaces and dynamical couplings (emphasizing on the newly implemented dynamical and explicitly correlated methods), the dynamics beyond the Born-Oppenheimer approximation for both inelastic and reactive processes, the control of the dynamics using external electric, magnetic or optical fields. Both time-independent and time-dependent
pictures will be described. The validation of the approaches will be achieved through the close comparison of the purely ab initio data and quantum dynamical results to the state-of-the-art experimental determinations. Applications will cover a broad range of processes like reactive and inelastic collisions, resonances, photo-association, photo-dissociation, radiative association,
photo-fragmentation, charge transfer complexes, long range interactions, super-excited electronic states.
For more information, please visit the official website of the CECAM School!
PhD Scholarship in Theoretical Chemical Dynamics
For the benefit of our MOLIM network, the supervisors, and the prospective candidates we note that the Theoretical, Computational and Femtochemistry Group at DTU Chemistry (Technical University of Denmark) has a PhD Scholarship in Theoretical Chemical Dynamics. For further details, please see http://www.dtu.dk/english/career/job?id=0f699476-d3e0-4e3b-9cf7-060852c736e2. The application deadline is September 30, 2015.
SMART Winter School in Italy
Attention is drawn to the SMART (Space-time Multiscale Approaches for Research and Technology) Winter School, to be held in Scuola Normale Superiore, Pisa, Italy, from the 25th to the 29th of January, 2016.
The school will provide an overview of computational methodologies encompassing several space- and time-scales, from small isolated molecules toward large and complex systems, and from intrinsically quantum dynamical processes toward slow motion regimes, which are further integrated within multiscale models.
The main topics are localized phenomena occurring in non-periodic systems where use of focussed models is suggested by the presence of natural time and space scale separations among different processes.
Integrated schemes composed by quantum mechanical building blocks treated by localized basis sets coupled to molecular mechanical description of more distant regions and fully polarisable continuum description of bulk environmental effects will be discussed.
Description of complex phenomena requires also integration among several interlocking timescales, starting from ultrafast electronic processes, all the way to slow motions underlying magnetic resonance spectra line-shapes.
Time-independent and time-dependent quantum descriptions of nuclear motion effects on molecular properties and spectra can be coupled to semi-classical or classical descriptions of slower motions and coarse-grained methodological schemes (molecular, mesoscopic and macroscopic) aimed at the description of very slow molecular motions through stochastic processes.
All these issues will be illustrated by case studies involving ground and excited electronic states of molecular systems embedded in soft and hard environments.
For more information, you are invited to consult the site http://smart.sns.it.
The first WG4 Meeting in Windsor
Group photo taken at the first WG4 meeting. pic.twitter.com/4r0dDNYVHA— MOLIM (@COST_MOLIM) 2015. augusztus 25.
An update about the current situation of COST from Dr. Monica Dietl, Director of COST Association
The whole letter can be read in this PDF.
First public outreach effort about MOLIM
As part of the programme Introduction to the COST Framework Programme held in Budapest, Hungary on June 16, 2015, Attila G. Császár made a presentation about MOLIM and its activities under the title "Our participation to COST Actions: success stories" in front of some 50 meeting attendees. This half-day public outreach effort was organized by Dr. Deniz Karaca and Chris Irons, with help from Ms. Orsolya Tóth and Dr. Katalin Kopecskó.
The first scientific presentations about MOLIM activities
The first presentations about the science of MOLIM happened during the AMOC 2015 (Anharmonicity in medium-sized molecules and clusters) (http://tct1.iem.csic.es/AMOC2015.htm) meeting held in Madrid, Spain between April 26-30, 2015. Courtesy of the chair, Maria Luisa Senent, a session on Tuesday morning, April 28, 2015, was devoted to MOLIM and its scientific activities. MOLIM-related presentations, in their order, were given by Attila G. Császár (Hungary, chair of MOLIM), Sergey Yurchenko (United Kingdom, leader of Working Group 4), Lauri Halonen (Finland, leader of Working Group 1), and Guntram Rauhut (Germany). Several other MOLIM Management Committee members attended the highly successful AMOC 2015 meeting and gave presentations during other sessions of the conference.
First MOLIM General Meeting
The first MOLIM General Meeting will take place at Universite Paris Est - Marne la Vallee between August 27 - 29, 2015.
First WG4 Meeting
The first meeting of Working Group 4 of MOLIM will take place at Cumberland Lodge, UK on July 25, 2015.