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PhD positions in Europe

1. Bottom-up computational modeling of heterogeneous catalysis in small


pores: from material to solvent effects
Within the Collaborative Research Center (CRC) 1333 – Molecular Heterogeneous Catalysis in
Confined Geometries at the Institute for Computational Physics (group of Maria Fyta), University
of Stuttgart, Germany, we offer a PhD position starting July 01, 2018. We initially offer a fixed-
term contract for one year.
Job Description
Bottom-up modeling of influence of different factors on catalytic molecules in confined small
pores. The work will solely be based on computer simulations at different scales, involving
materials, solvent, and molecules.

Requirements
The position requires a university Master´s degree in physics/chemistry. Specifically we would
like to encourage candidates with the following qualifications to apply:
- experience with computer simulations
- strong theoretical background in Physics/Chemistry
- above average academic achievements
- identification with the multidisciplinary nature of the collaborative research center (catalysis,
materials science, analytical chemistry, theory and simulation science) and the enthusiasm to learn
beyond your individual research topic
- Willingness to actively participate in CRC events and qualification measures

All doctoral researchers of CRC 1333 are part of a structured graduate program integrated within
the graduate academy of University of Stuttgart GRADUS. The CRC will ensure an
interdisciplinary doctoral education and give opportunity for interdisciplinary scientific exchange.

For more information please contact Maria Fyta (mfyta@icp.uni-stuttgart.de).


Closing date is June 15, 2018. Please send your application together with all important documents
to M. Fyta (mfyta@icp.uni-stuttgart.de).
2. Fully funded 4-year PhD studentship in Nanochemistry at the University of
Leicester
A fully funded 4-year PhD studentship is now available for application at the Department of
Chemistry, University of Leicester, UK.

You are invited to join in an internationally leading research group of NanoChemistry. Our
research is based on superfluid helium droplets, the unique low-temperature, perturbation-free
nano-reactors, to which molecules/atoms can be added and then aggregate into nanoparticles
and/or nanowires. Unlike any conventional techniques, with helium droplets we have a very high
degree of control over the growth of nanomaterials, and can fabricate novel materials with almost
unlimited combination of materials. The potential applications will cover biomedical science, data
storage, energy-efficient technologies and nanophotonics. In the recent years, we have received
intensive support from the UK EPSRC, the Leverhulme Trust and the Royal Society, with a total
fund of over £2M.

The PhD project will focus on the development of novel nanoparticles for medical diagnosis and
treatment.

The candidate will receive full stipends as UK studentship but for overseas candidate, a
difference between the tuition fee for the UK and the Overseas students will need to be paid.

To apply please send your CV to Dr Shengfu Yang: sfy1@le.ac.uk.

Dr Shengfu Yang
---------------------------------------
Reader in NanoChemistry
Department of Chemistry
University of Leicester
Leicester LE1 7RH
UK
Tel: 0116 252 2127
Fax: 0116 252 3789
-------------------------------------------
3. PhD position in Theoretical Physical Chemistry
Type of employment: Fixed-term employment, 4 years
Extent: 100 %
Location: Department of Chemistry and Molecular Biology, Gothenburg
First day of employment: Flexible
Application deadline 26 June 2018.
Research and graduate education at the department of chemistry and molecular biology comprises
a wide scientific field from the atomic and molecular levels all the way through cells to entire
organisms. Much of the phenomena studied here impact on our natural environment and living
systems. We participate in undergraduate programs in chemistry, molecular biology, medicinal
chemistry, biology, marine sciences, and pharmacy.

A third cycle education at our department will lead to a Ph.D. in Natural sciences, or Natural
sciences with a specialisation in Chemistry, Biology or Biophysics. Ph.D. studies comprises four
years at the post graduate level. The time period can be extended to 5 years in total through teaching
and/or other departmental duties.
Information about the research group:
The group develops theory and implements it on computers in order to study chemical processes
in the gas phase and in condensed phase. We are interested in chemical kinetics, spectroscopy and
dynamics in general, but focus on processes that are relevant to astrochemistry, e.g. radiative
association and diffusion on and in interstellar ice particles. We often collaborate with other
research groups, nationally and internationally. In particular it would be possible to collaborate
with Martin Rahm, who heads a group in theoretical chemistry (rahmlab.com) at Chalmers
exploring the formation of macromolecules in the solar system and their relevance to the origin of
life. Another possible project would be carried out in collaboration with AstraZeneca in Mölndal.
See also https://cmb.gu.se/english/about_us/staff?userId=xnymgu for information about the
research group. The focus of the present project will be decided together with the student.

Job assignments:Taking part in the development of theoretical methods and the implementation of
these in computer programs. Run the programs and analyze the results for publication in
international journals.
Informal inquiries may be sent to Professor Gunnar Nyman: Nyman at chem.gu.se
Further information and on-line application is found at:
https://www.gu.se/english/about_the_university/job-opportunities/vacancies-details/?id=2605
4. PhD opening at IMDEA Nanoscience (Madrid, Spain) - Charge Carrier
Dynamics in Quantum Dot Solar Cells
PhD Position: Charge Carrier Dynamics in Quantum Dot Solar Cells.

Location: IMDEA Nanoscience, Madrid (Spain).

Research focus: Photovoltaics, Nanotechnology and Time-Resolved THz Spectroscopy.

Description: The main goal of the project (4 year duration) will be to explore and engineer a novel
nanostructured architecture based on quantum dot sensitized oxides where interfacial
recombination is strongly suppressed. The analyzed systems will have direct application in
developing more efficient solar converters (solar cells and solar fuels). The main tool that will be
employed by the PhD student on the characterization of suppressed interfacial recombination will
be time resolved Terahertz spectroscopy; the student will contribute to the development of the
setup during his/her thesis. Complementary ultrafast spectroscopies, such as transient absorption
and time-resolved photoluminescence will also be employed. State-of-the-art samples will be
provided via collaborations with intra- and extra-institute partners. The student is expected to visit
Max Planck for Polymer Research (Mainz, Germany) for a period of 1-3 months during the thesis.
Applicant profile: The ideal candidate will have a BSc and MSc in Physics or equivalent with
proven excellent grades. She/He should have a strong commitment towards critical and
independent thinking and be driven towards achieving specific goals. Experience in optics and
ultrafast spectroscopy will be evaluated positively. Prior knowledge on sensitized solar cells device
engineering will be a plus. Knowledge in Python or Labview will be positively evaluated.
How to apply: Interested candidates should send an application including a motivation letter (1
page), CV (including a list of up to 3 potential references) and transcript of their BSc and MSc
degree via email to Dr. Enrique Cánovas ( enrique.canovas[AT]imdea.org ). Please label the
subject of your email as PhD_QD_”Surname_Name”.
Deadline: Applications will be considered until the 15th of June 2018.
More info at: https://ecanovas6.wixsite.com/nanopv
5. PhD studentship at the University of Leeds
A PhD studentship tilted “Artificial intelligence approaches to elucidate the interactions of
structural motifs of membrane proteins with lipid molecules” is available at the University of
Leeds. The project description and information on how to apply can be found at the following link:

https://www.findaphd.com/search/ProjectDetails.aspx?PJID=90936

Deadline: 31st of May 2018.


6. PhD position in Simulations of Attosecond Dynamics
Title:
PhD-student in Simulations of attosecond physics in photoionization of atoms and ions
Dead line:
08.Jun.2018 11:59 PM CET
Application:
https://lu.mynetworkglobal.com/en/what:job/jobID:205935/

This PhD position is part of a project entitled ”Attosecond chronoscopy of electron wave-packets
probing entanglement and time-ordering of quantum processes”, which is financed by the Knut
and Alice Wallenberg foundation (KAW). The project includes collaboration with a theoretical
node at Stockholm University as well as two experimental nodes at Lund University and
Gothenburg University.

Best regards,
Assistant Professor Jan Marcus Dahlstöm
Mathematical Physics Division, Lund University, Sweden
7. PhD position in molecular modeling at Amiens University, France
Funding for a PhD position in molecular modeling is available at the
Glycochemistry, Antimicrobials and Agroresources research group
(LG2A, UMR7378 CNRS / Université de Picardie Jules Verne) in Amiens,
France (100 km/1 hour from Paris and Lille).
The project focuses on the computer-aided design of glycopeptide mimics of
protein domains to target protein-protein interactions for therapeutic
purposes.

- Directors: Benjamin BOUVIER / José KOVENSKY


- Application deadline: June 8th, 2018
- Start: October 1st, 2018
- Details: https://doctorat.campusfrance.org/en/CF201813003
8. 2 PhD Studentships in Chemical Dynamics at Heriot-Watt University
2 fully funded EPSRC DTP projects are offered in the Chemical Dynamics group at Heriot-Watt
University in Edinburgh, UK. Under EPSRC rules, only UK/EU students resident in the UK for
the last 3 years are eligible. These studentships pay the relevant fees, and provide the student with
a stipend for 3.5 years, starting at £14,777 in 2018-19. The studentships will start in October 2018.
You should have, or expect to receive, a First or 2:1 Class MChem degree in Chemistry, or
equivalent in a relevant related subject.
For more detail on the projects, please contact the relevant supervisor by email. You can apply on-
line at https://www.hw.ac.uk/study/apply/uk/postgraduate.htm
Imaging the Dynamics of Inelastic and Reactive Molecular Collisions
Supervisor: Prof M. L. Costen, m.l.costen@hw.ac.uk
Detailed understanding of molecular collisions, and the resulting energy transfer and/or reaction
is vital to improved modelling of a wide range of important chemical environments, including
planetary atmospheres, combustion and plasma systems and astrochemistry. In this project, you
will apply state-of-the-art chemical dynamics techniques; crossed-molecular-beam scattering,
coupled with high-resolution laser spectroscopy and velocity-map ion-imaging, to study the
dynamics of molecular collisions. One strand of work will involve inelastic energy transfer of
radicals important in practical environments e.g. NO, OH and CH, with rare gases and small
molecules. Measurements of differential scattering cross sections, correlated energy transfer and
product rotational angular momentum polarization will be compared to scattering calculations to
provide sensitive tests of theoretical models. Reactive collisions of O-atoms and OH with
saturated, unsaturated and functionalized hydrocarbons will form an additional work programme.
Differential cross sections and product energy disposal will provide information on reaction
pathways and branching, which will complement and inform the on-going programmes in our
group of inelastic and reactive scattering of these species at gas-liquid interfaces, directly relevant
to atmospheric chemistry.
Probing the surfaces of ionic liquids by reactive-atom scattering
Supervisor: Prof K.G. McKendrick, k.g.mckendrick@hw.ac.uk

Ionic liquids are an important class of compounds which have attracted enormous interest in recent
years due to their potential use in widespread applications. In a number of these, such as CO2
sequestration, other gas separations, and multiphase catalysis, the structure of the extreme outer
layer of the liquid is crucial in controlling molecular transfer through or reaction at the gas-liquid
interface. Probing the structure of such interfaces is an important but experimentally challenging
problem. It has been tackled using a number of conventional surface-science and surface-
spectroscopy tools, but these all have their own limitations of excessive penetration depth or lack
of chemical specificity.
We have been developing a promising alternative method, reactive-atom scattering, which is based
on laser-spectroscopic detection of the products of the reaction of a gas-phase projectile with a
specific functional group at the surface. By using oxygen atoms as the probe, we have
demonstrated that the relative yields of the OH product reflect the exposure of alkyl functional
groups at the extreme outer layer of the liquid. Building on recent successful proof-of-concept
work, we will further develop this method to detect additional functional groups using novel
reactive projectiles. We will apply it probe the surface composition of chemically heterogeneous
liquids, particularly novel classes of ionic liquids, their mixtures, and solutions of low-volatility
solutes in ionic-liquid solvents.

See the Chemical Dynamics Group website: http://dynamics.eps.hw.ac.uk/


9. Two PhD positions at CNR Italy within LightDyNAmics-ETN Marie Curie
Project
Two PhD positions are open at the Italian National Research Council within the
Marie Sklodowska-Curie Innovative Training Network
LightDyNAmics- DNA as a training platform for photodynamic processes in soft materials.
(H2020-MSCA-ITN-765266): https://www.lightdynamics.eu/
1 position is at the Institute of Biostructures and Bioimages.
PhD Title " Exciton and charge separation: computational models " . Supervisor Roberto Improta
(robimp@unina.it)

1 position at the Institute of Chemistry of OrganoMetallic Compounds.


PhD title "Quantum dynamics in nucleobases and small oligomers:
toward the simulation of time resolved spectra ". Supervisor Fabrizio Santoro
(fabrizio.santoro@pi.iccom.cnr.it)

The main aims of project 1 are:


1. Develop effective mixed quantum/classical computational strategies for the simulation of
electronic spectra and the dynamics of excitation energy (EET) and charge transfers (CT) in
strongly coupled multichromophore systems.
2. Applying these methods to investigate the excited state dynamics of polynucleotides, with
special reference to G-quadruplexes.
The main aims of project 2 are:
1. Develop new effective computational strategies to compute pump-probe spectra and 2D
electronic spectra from quantum dynamics (QD), to be directly compared with experiments.
2. Apply these methodologies to nucleobases and small oligomers addressing in detail the relation
between the lifetimes obtained from fitting of spectroscopic traces and the underlying QD
processes in the molecule.
The successful candidate of project 1 will work under the supervision of Dr. Roberto Improta and
with the co-supervision of Dr. F. Santoro (ICCOM-CNR, Pisa) and of Dr. D. Markovitsi
(LIDYL/CNRS, Paris) and will be enrolled in the doctoral School in Biomolecular Science at the
University of Campania ‘Luigi Vanvitelli”.
The successful candidate of project 2 will work under the supervision of Dr. Fabrizio Santoro and
with the co-supervision of Dr. R. Improta (IBB-CNR, Napoli) and of Prof. G. Cerullo (POLIMI,
Milano), and will be enrolled in the doctoral School in Chemical and Materials Science at the
University of Pisa.
Application deadline 31 May 2018. Applications can be made at the following
link http://www.ibb.cnr.it/?command=viewcms&and2=32&id=224
1. Eligibility criteria
(a) Nationality: The candidate can be of any nationality.
(b) Mobility: By the closing date of the call for applicants, the candidate must not have resided or
carried out his/her main activity in Italy for more than 12 months in the 3 years immediately prior
to his/her recruitment under the project. Compulsory national service and/or short stays such as
holidays are not taken into account.
(c) Qualifications: By the closing date of the call for applicants, the candidate shall have a master
degree or equivalent in Chemistry, Physics, Material Sciences (or related topics) corresponding to
the second level of studies.
(d) Foreign language: The candidate shall be fluent in written and spoken English.

Preference will be given to candidates with a strong background and interest in one of the fields
reported in (c). The ideal candidate will have a background in the theoretical study of photoinduced
processes. Alternatively previous experience in Theoretical and Computational Chemistry is
welcome. Programming skills (Fortran, etc) are welcome too.
By the closing date of the call for applicants candidates shall not have been awarded a doctorate
degree; The candidate should be in the first 4 years (full-time equivalent) of his/her research career.
This includes the period of research training, starting from the date of obtaining the degree, which
would formally entitle him/her to embark on a doctorate either in the country in which the degree
was obtained or in Italy, irrespective of whether or not a doctorate is envisaged.

2. Information related to the supervision and the contract


- The employment contract offered is a full time, temporary contract with full social security
coverage;
- The duration of the contract is 12 Months renewable up to 36 months;
- The monthly gross salary is 3,167.00 €. In case the successful applicant has family charges, an
additional allowance will be allocated once not before Month 12 of the contract period.

3. Evaluation criteria and selection procedure


The evaluation will consist of two selection steps: the first based on the documentation provided
by the candidates and the second based on the interview. Within each step, the marks given for
each criterion by the reviewers will be used against an established pass/fail threshold.

Best regards,
Fabrizio Santoro
10. ETN Marie Curie Project LightDyNAmics opens 15 PhD positions
15 PhD positions available in the Marie Sklodowska-Curie Innovative Training Network
LightDyNAmics: DNA as a training platform for photodynamic processes in soft materials.
http://www.lightdynamics.eu Innovative Training Network "LightDyNAmics" (H2020-MSCA-
ITN-765266)
The main goal of LightDyNAmics is to achieve a complete understanding of the ultrafast
dynamical processes at the molecular scale induced by UV light absorption and DNA, and to unveil
the mechanisms leading to photodamage of the genetic code.
The project will transfer this knowledge to a broad class of optoelectronic materials, highly
relevant for Europe's high-tec industries. At the same time, LightDyNAmics will train 15 Early
Stage Resarchers by crossing the border between theoretical and experimental expertise by
performing independent, yet interrelated and complementary research projects focussed on three
scientific objectives:
· to develop and optimize a variety of complementary experimental and computational methods
for the investigation of ultrafast dynamics in multi-chromophore systems;
· to apply these methods to elucidate photoinduced processes in DNA tracts of different size and
complexity, from simple nucleobases in the gas phase to genomic DNA, over different timescales
from light absorption all the way to the formation of lesions;
· to generalize the acquired knowledge and transfer it to other multi-chromophore, soft materials
of fundamental and technological interest, identifying the photoinduced processes, their spectral
signatures, their yields and dynamics.
MAIN RESEARCH FIELDS: Spectroscopy (Steady State and Time Resolved); Theoretical
Chemistry; Physical Chemistry; Biological Chemistry; Organic Chemistry
RESEARCHER PROFILE: First Stage Researcher, Ph.D. student
LOCATION (# positions)
CNR-Italy (2; 1 at IBB-CNR and 1 at ICCOM-CNR), LMU Munich-Germany (2), CNRS-France
(1), University of Durham-UK (1), National Institute of Chemistry-Slovenia (1), Masaryk
University-Czech Republic (1), Politecnico Milano-Italy (1), UCD Dublin-Ireland (1), University
of Bologna-Italy (1), University of Wien-Austria (1), AstraZeneca-UK (1), Baseclick-Germany
(1), Dynamic Biosensors-Germany (1).
TYPE OF CONTRACT Temporary
JOB STATUS Full-time
OFFER STARTING DATE 01/09/2018 - 1/11/2018
EU RESEARCH FRAMEWORK PROGRAMME
H2020 / Marie Sklodowska-Curie Actions: H2020-MSCA-ITN-765266
11. PhD Position in Catalysis at Paul Scherrer Institute
For the VUV Spectroscopy Group we are looking for a PhD Student.
Topic: Detecting reactive intermediates upon catalytic fast pyrolysis of lignin

Your tasks:
You will study the reaction mechanisms upon catalytic fast pyrolysis of lignin, by detecting
reactive intermediates (Nat. Commun. 2017, 8, 15946). You will apply online isomer-selective
detection tools (photoelectron spectroscopy and mass spectrometry) as established at the vacuum
ultraviolet beamline (www.psi.ch/group-vuv-spectroscopy/) of the Swiss Light Source. Further
developing these techniques and the design and characterization of new reactors will complement
the currently available setup. Your tasks will also include realizing measurement campaigns, data
analysis and publication in peer-reviewed journals and at conferences.

Your profile:
Master degree in chemistry or physical chemistry
Good communication skills in English (spoken and written)
Knowledge in the following fields is beneficial: reaction mechanisms, catalysis, reactors, mass
spectrometry, photoelectron spectroscopy, high vacuum techniques

You will be registered as a PhD Student at ETH Zürich and your main working place will be at
PSI in Villigen.
We offer:
Our institution is based on an interdisciplinary, innovative and dynamic collaboration. You will
profit from a systematic training on the job, in addition to personal development possibilities and
our pronounced vocational training culture. If you wish to optimally combine work and family life
or other personal interests, we are able to support you with our modern employment conditions
and the on-site infrastructure.
For further information please contact Dr. Patrick Hemberger, phone +41 56 310 32 65
, patrick.hemberger@psi.ch

Please submit your application online (including addresses of referees) for the position as a PhD
Student (index no. 6413-00). Paul Scherrer Institut, Human Resources Management, Sabrina
Orteca, 5232 Villigen PSI, Switzerland
Apply online: https://www.psi.ch/pa/job-opportunities/1776
12. PhD and/or Post-doctoral position in quantum computing at the Fritz-
Haber-Institute of the Max-Planck-Society
Quantum computers are not just interesting for encryption but also for solving important equations
of electronic-structure theory (see, e.g., N. Moll et al., Quantum optimization using variational
algorithms on near-term quantum devices., https://arxiv.org/abs/1710.01022).

The Fritz-Haber-Institute (FHI) of the Max-Planck-Society has an opening for a post-doctoral


and/or PhD position in quantum computing. The research is a collaboration of the theory
department of Prof. Matthias Scheffler and IBM Research – Zurich represented by Dr. Nikolaj
Moll. The focus will be on the development of quantum chemistry algorithms for quantum
computers. You will contribute to the advancement of open-source software tools in Python and
implement optimal algorithms on large numbers of qubits.

What is required:
* Knowledge about electronic-structure theory.
* Strong programming skills in Python.
* Experience in quantum computing and related software development is a plus.

You can find more information about the Theory Department of the FHI, https://th.fhi-
berlin.mpg.de .

Potential candidates should send their application, including cover-letter, curriculum vitae,
transcript of grades and the contact-details of at least three references as pdf to pietsch@fhi-
berlin.mpg.de.

The position will be connected to the European Center of Excellence NOMAD (Novel Materials
Discovery): https://nomad-coe.eu/.
13. PhD position in ultrafast spectroscopy
The Condensed Phase Dynamics Group at the Center of Free-Electron Laser Science in Hamburg,
Germany, is currently seeking a highly motivated, ambitious, and excellent candidate with a
Master’s degree in Materials/Nanoscience, Chemistry, Physics, or closely related areas for a
doctoral position on dynamics of functional materials (solvated transition-metal complexes and
nanoparticle systems).

The project involves ultrafast optical and X-ray spectroscopy within the collaborative research
center on light-induced dynamics and control of correlated quantum systems (SFB 925). The
successful candidate will plan, perform and lead experimental efforts on optical femtosecond
spectroscopy as well as experiments at synchrotron radiation facilities and femtosecond X-ray
sources in collaboration with local and international partner groups.

For additional details visit https://www.physnet.uni-hamburg.de/fachbereich-


physik/institute/inf/inf/huse/positions_e.html

Candidates should send a detailed CV, statement of research interests, and contact information for
references to nils.huse@cfel.de
Female applicants are particularly encouraged to apply.
_________________________________
Nils Huse (nils.huse@cfel.de)
Professor of Physics,
Institute for Nanostructure & Solid State Physics
The Hamburg Center for Ultrafast Imaging
Department of Physics, Universität Hamburg
Center for Free-Electron Laser Science
Luruper Chaussee 149, Building 600 (CHyN)
22761 Hamburg
Phone +49 (0)40 – 42838-1599
14. Postdoctoral and PhD positions: bionano interface modelling at UCD,
Ireland
EU H2020 and SFI-funded Postdoctoral opportunities at the School of Physics, University College
Dublin, Ireland.
Postdoc positions: up to 4 years, salary from €36k p.a., start June 1 2018 or as soon as possible
thereafter.

The main task of the team is to build a database of nanomaterial (NM) properties and fill it with
calculated data on common NMs to enable a prediction of NM toxicity and functionality. The
particular tasks will include setting up a standalone software suite for calculation of physchem
descriptors of NMs and biomolecules on a dedicated server, performing calculations of descriptors,
and supporting the users of the software. The work will be done on collaboration with the existing
team at UCD and with other project partners specialised in statistical modelling and informatics.

Candidates should have a background in computer simulation (atomistic MD, coarse-grained MD),
statistical mechanics, biophysics or soft condensed matter. Programming experience is also
essential.

Postdoctoral positions:
http://www.jobs.ac.uk/job/BJN344/ucd-post-doctoral-research-fellow-level-1-or-level-2/
http://www.jobs.ac.uk/job/BJJ096/ucd-post-doctoral-research-fellow-level-1-or-level-2/

Two 4-year PhD positions available from September 1, 2018:


Apply to the team leader Dr. Vladimir Lobaskin
vladimir.lobaskin@ucd.ie
15. PhD position in machine learning and drug discovery
An EPSRC funded PhD studentship is available in the Engineering Laboratory at the University
of Cambridge. This project is a collaboration between Cambridge and Newcastle Universities
and AstraZeneca (via the CASE programme), and will focus on the design of novel machine
learning based force fields for use in computer-aided drug discovery.

Accurate computational methods for predicting the strength of binding between a candidate
drug molecule and its therapeutic target have the potential to revolutionise the drug
discovery process. Our goal is to improve the accuracy of this approach by combining
free energy calculations with the Gaussian Approximation Potential (GAP), which
employs machine learning techniques to faithfully reproduce the quantum mechanical potential
energy surface of the drug molecule.

This project will be coordinated by two supervisors with expertise in machine learning
(Prof Gábor Csányi, University of Cambridge) and computer-aided drug design (Dr Daniel
Cole, Newcastle University) aspects of this research. The student will work closely
with drug discovery programmes at AstraZeneca (Dr Graeme Robb) with the goal of establishing
these computational methods as part of the standard tool kit in the drug discovery pipeline.

The project will provide highly sought-after training in the fields of computational
medicinal chemistry and machine learning. As such, it will provide excellent experience
for a future career in either academia or the pharmaceutical industry.

Funding rules of EPSRC stipulate that applicants must be EU citizens resident in the UK (for at
least the last three years). The successful applicant will enter the EPSRC Centre for Doctoral
Training in Computational Methods for Materials Science.
Informal enquiries should be directed to Prof Gábor Csányi (gc121@cam.ac.uk)

Further information on research at Cambridge, Newcastle and AstraZeneca may be found at:

http://www.eng.cam.ac.uk/profiles/gc121
https://blogs.ncl.ac.uk/danielcole/
http://www.astrazeneca.co.uk
https://www.csc.cam.ac.uk/academic/cdtcompmat
16. PhD position in Reims (France)
A PhD position (standard French grant) devoted to the study of carbon dioxide diffusion in
sparkling wines, and especially champagnes, by classical molecular dynamics simulations is to be
open on October 2018 under the supervision of Prof. Gérard Liger-Belair and myself at the
“Groupe de Spectrométrie Moléculaire et Atmosphérique” (GSMA) in Reims, France.

Our team is mainly interested in the physical properties behind bubble dynamics in beverages
supersaturated with dissolved carbon dioxide (eg, champagnes, beers, fizzy waters or sodas) from
their formation by heterogeneous nucleation in cavities (eg, cellulose fibers) [1] to their rise and
their final burst at the free surface of the liquids, this burst releasing organoleptic compounds that
can be identified by mass spectrometric measurements [2,3]. In particular, CO2 diffusion is a major
physical process responsible for the formation and the growth of the bubbles and the present
project aims to better understand the influence of the different molecular components of
champagne wines (ie, sugars, glycerol, etc.) on the values of CO2 diffusion coefficients in the bulk
and through cavity walls, then supplementing earlier studies where brut champagnes were modeled
as ternary mixtures of water, ethanol, and carbon dioxide [4,5].

Interested candidates must have a master degree in chemistry, physical chemistry, or physics with
strong interest in molecular simulations and related topics (eg, statistical physics, classical and
quantum mechanics). Programming skills (eg, fortran 90 or C) are not mandatory but they would
be appreciated. Candidates are expected to send a resume describing their achievements and, when
available, an official document listing the marks obtained at the master level no later than May 15,
the selection of the candidate being achieved by May 20. Due to academic rules, the selected
candidate will be interviewed on June (the precise date is still unknown) by a committee
representing the doctoral school of Science and Technology of our university.

For any question on this project, please contact Prof. Gérard Liger-Belair or myself at the following
electronic addresses:
- Prof. Gérard Liger-Belair, gerard.liger-belair@univ-reims.fr
- Dr David A. Bonhommeau, david.bonhommeau@univ-reims.fr

[1] Recent advances in the science of champagne bubbles, G. Liger-Belair, G. Polidori, and P.
Jeandet, Chem. Soc. Rev. 37, 2490-2511 (2008).
[2] Unraveling different chemical fingerprints between a champagne wine and its aerosols,
Gérard Liger-Belair, Clara Cilindre, Régis D. Gougeon, et al., PNAS 106, 16545-16549 (2009).
[3] Chemical messages in 170-year-old champagne bottles from the Baltic Sea: Revealing tastes
from the past, P. Jeandet, S. S. Heinzmann, C. Roullier-Gall et al., PNAS 112, 5893-5898 (2015).
[4] CO2 Diffusion in Champagne Wines: A Molecular Dynamics Study, A. Perret, D. A.
Bonhommeau, G. Liger-Belair, et al., J. Phys. Chem. B 118, 1839-1847 (2014).
[5] Unveiling the Interplay Between Diffusing CO2 and Ethanol Molecules in Champagne Wines
by Classical Molecular Dynamics and 13C NMR Spectroscopy, D. A. Bonhommeau, A. Perret,
J.-M. Nuzillard, et al., J. Phys. Chem. Lett. 5, 4232-4237 (2014).
17. PhD position in simulation of electrochemical nanoparticle formation
A fully-funded Ph.D. studentship is available at the Department of Chemistry, University of
Warwick with start date October 2018.
As part of an experiment-theory collaboration, this project will study the initial stages of
nanoparticle growth during electrodeposition and the stability
of nanoparticles of different sizes on oxygen‐passivated diamond using ab‐initio simulation based
on Density Functional Theory and the Density‐Functional Tight‐Binding method.
The successful candidate will apply a range of computational methods including global
optimization, ab initio molecular dynamics, ab‐initio thermodynamics,
and electrochemical simulations at constant potential to study structural, thermodynamic, and
kinetic aspects of electro‐nucleation on diamond.
This studentship is part of the EPSRC Centre for Doctoral Training in Diamond Science and
Technology (DST CDT) and includes a specially-designed one year MSc course at the University
and two mini-projects, which relate to the PhD project.
This project is suitable for a student with a background in the physical sciences and the successful
applicant will have a minimum of a 2:1 first degree in a relevant discipline/subject area.

The DST CDT provides funding for the 4 year programme to UK and EU students (students must
haveresided in the UK for three years prior to the start of their course in order to be eligible).
These 4 year studentships pay a stipend to cover maintenance as well as paying the university fees
and providing funding for mini-project, PhD travel expenses and research support. The stipends
are at the standard research council rates (for 2018/19 that is £14,777 per annum).

For more information, please contact Dr. Reinhard Maurer: r.maurer@warwick.ac.uk


For more details on the DST CDT and the project, see: https://warwick.ac.uk/fac/sci/dst/
18. PhD position in Dynamics at Surface
The department “Dynamics at Surfaces” (Prof. Alec M. Wodtke) at the Max-Planck-Institute for
biophysical chemistry is looking for a motivated PhD student.

The aim of the department is to gain a detailed understanding of the fundamental physical and
chemical processes occurring at surfaces and providing benchmark data for testing and validation
of theoretical models. Theoretical understanding of surface chemistry will eventually become a
tool to design new chemical technology including: heterogeneous (photo) catalysts, photovoltaics,
fuel cells and much more. To reach this goal, we require new ideas and new theories of molecular
interactions at interfaces. Applying cutting-edge laser, molecular beam, and ultrahigh vacuum
technology to design well-defined experiments that can catch molecules in the act of reacting, our
group strives to provide benchmark measurements which set standards for the next generation of
theoretical advance. In particular, we seek to discover the "rules" that govern the conversion of
energy at interfaces. Although too small to see with the naked eye and too fast to follow except
with the fastest pulsed lasers, energy conversion takes place one molecule at a time and one
collision at a time. By isolating these individual energy conversion events and studying them, we
are building the conceptual bridge connecting our macroscopic experience of energy conversion
to the molecular world.
The candidate will be involved in a recently founded highly ambitious research project aimed to
investigate chemical reactions at surfaces on a picosecond time scale. He/ she will be responsible
for the preparation and characterization of 2-dimensional semiconductor samples (transition metal
dichalcogenides, TMDs), which exhibit unique optical and electronic properties. For example, they
have a direct bandgap enabling efficient optical excitation of electron-hole pairs at the surface. The
second topic will be the development of ultra-short atom pulses and the study of their interaction
with the photo-excited TMDs under ultra-high vacuum conditions using short-pulse lasers. The
candidate will have the opportunity to work in an excellent research environment on a unique and
complex apparatus especially designed and built for this project.

The potential candidate should have a master degree in chemistry, physical chemistry, physics or
a related subject. Experiences in working with high power short-pulse lasers, optics, programming
and vacuum technologies are advantageous.
The payment and benefits for PhD candidates are based on the TVöD guidelines. The position is
supposed to be filled as soon as possible from June 2018.

Max-Planck Institute for Biophysical Chemistry


Dynamics at Surfaces
Prof. Alec M. Wodtke (Head of department)
Dr. Kai Golibrzuch (Group leader)
Am Fassberg 11
D-37077 Goettingen
Germany
Tel.: 0551-201-1324
E-Mail: alec.wodtke@mpibpc.mpg.de
kai.golibrzuch@mpibpc.mpg.de
19. Ph.D. position in Computational Biophysics
Project: Effect of Fluorination in Bioploymers
Description:
Have you ever heard of Teflon? You most probably have, Teflon is the stuff nothing sticks to. You
likely also know that this is because polytetrafluoroethylene (i.e. Teflon) is full of fluorine, which
makes it both hydrophobic and lipophobic.
Imagine now a biopolymer with lots of fluorine instead of hydrogen. Would anything stick to it?
Would it stick to itself? And how does it behave in water, the natural environment of bio-
polymers? Or in the vicinity of alkyl side chains typical of many biopolymers? What molecular
scale interactions drive its behavior? What impact has fluorination on molecular recognition?
Understanding the properties of fluorinated peptides, proteins and other biopolymers will enable
us to rationally modulate them and thereby enhance their potential as pharmaceuticals, catalysts or
biocompatible materials.
You will answer the above questions by molecular simulations of biopolymers and their
fluorinated counterparts. Our approach is multiscale: you will start with small molecules and will
build up efficient models to investigate biopolymers. For the smaller molecules you will perform
highly accurate quantum mechanical calculations with state-of-the-art methods. These can be
directly compared to measurements such as Raman spectra and results from infra red/resonant two
photon ionization spectroscopy; internal consistency between experiment and simulation will lend
confidence to the insight gained into these systems.
Methods:
electronic structure calculations; ab initio molecular dynamics simulations

For further details about the application process see:


https://imprs.mpikg.mpg.de/application

Contact:
Prof. Dr. Petra Imhof
Institute of Theoretical Physics
Freie Universität Berlin
Arnimallee 14
14195 Berlin
petra.imhof@fu-berlin.de