CCL Home Page
Up Directory CCL 18.05.28 Postdoc position in computational chemistry / electronic structure method development
From: jobs at (do not send your application there!!!)
To: jobs at
Date: Mon May 28 10:43:18 2018
Subject: 18.05.28 Postdoc position in computational chemistry / electronic structure method development
One post-doc position is available in the Department of Chemistry at the
National University of Singapore, with expected starting period in the
fall (October-November) or as soon as possible afterwards. 

Background and job description:
Many interesting optic and magnetic properties of molecular systems
involving transition metals and / or lanthanide ions are due to a
combination of several factors: a) near-degenerate orbital ground state;
b) strong spin-orbit coupling effects in the ground and excited states;
and c) interactions between the electronic states with the available
phonons in the molecular crystal (coupled atomic displacements).
Theoretical predictions of optic and magnetic properties of such materials
could be significantly enhanced if spin-orbit coupling and vibronic
coupling are considered from first principles.

The current project will focus on developing a suitable, efficient
computational scheme for the calculation of vibronic couplings for
transition metal / lanthanide compounds. The project will involve working
with the existing computational packages and also developing and expanding
the current possibilities of the employed code(s) for this particular
class of materials. Applications of these developments would allow for
higher level of trust for prediction of molecular geometries in ground and
excited states, conical intersections between spin-orbit coupled states,
estimation of magnetic relaxation of molecular magnets, optical properties
of materials containing transition metals and /or lanthanide ions.

Required skills & qualifications:
	Knowledge of electronic structure methods, scientific programming and
        high-performance computing are highly welcome

	Expertise in scientific method and code development (Fortran / C or 
        C++) in relation to one or several major quantum chemistry codes (e.g.
        or equivalent etc.);

	Scripting skills for automatization of workflow and data analysis

	Ability to work independently as well as in a team

The successful candidate is expected to hold (or be close to obtaining) an
internationally recognized Ph.D. degree in quantum / computational
chemistry, physics, applied mathematics, engineering, material science or
closely related disciplines and an overall strong motivation.

Work address:
Department of Chemistry, National University of Singapore

Job duration:
The appointment will be initially for one year with possibility for
extensions for an additional 2 years or longer depending on progress,
performance and mutual agreement.

Salary & Remuneration:
Standard postdoc salary package ranges from S$4500 to S$5500 per month.
Medical and leave benefits will be covered following the NUS standard rule.

Further information about this job please contact Dr. Liviu Ungur: 
Email:  Ungur.Liviu]|[

Please send your CV, publication list and a letter of motivation to Mrs.
Rachel Lucia Ng (chmsec]|[ and/or Dr. Liviu Ungur. Processing
of applications will start on 1 July 2018 and continue until the position
is filled.

Further information about the Department of Chemistry at NUS:

All @ signs were changed to ]|[ to fight spam. Before you send e-mail, you need to change ]|[ to @
For example: change joe]|[ to
Please let your prospective employer know that you learned about the job from the Computational Chemistry List Job Listing at If you are not interested in this particular position yourself, pass it to someone who might be -- some day they may return the favor.
Modified: Mon May 28 15:19:52 2018 GMT
Page accessed 2207 times since Mon May 28 14:48:45 2018 GMT