post in this category will appear on the “Latest news” on the front page.

Database: H-bond and electric field correlations for water in highly hydrated crystals

Database: H-bond and electric field correlations for water in highly hydrated crystals

Anik Sen, Pavlin D. Mitev, Anders Eriksson, and Kersti Hermansson,
International Journal of Quantum Chemistry
116, ( 2016), 67-80

ASE format database with all structures, Bader and Wannier analysis, and OH stretching frequency published.

Read more…

The 2017 eSSENCE meeting on “Multiscale modelling of materials and molecules”

The 2017 eSSENCE meeting on
“Multiscale modelling of materials and molecules”
will take place 12-14 June in Uppsala

The eSSENCE e-science program arranges a materials modelling meeting
with our sister program SeRC and other e-science actors, June 12-14 2017.
We expect an interesting mix of method/model development and applications.
The meeting, including all meals, is free of charge.
The website address is
Very welcome to the meeting! The registration is now open.

Kersti Hermansson, Peter Broqvist and team,

How to give a scientific presentation at conferences

Dear colleagues,

As you may be aware, the Structural Chemistry program is currently hosting Professor Konstantin Neyman from the University of Barcelona as a Visiting Professor. His visit has been made possible by a generous grant awarded by Uppsala University.

Professor Neyman is a theoretical chemist and an ICREA professor in the Department of Materials Science and Physical Chemistry at the University of Barcelona. He is an international authority in computational materials science and nanostructured materials.

We invite you to a small reception in Professor Neyman’s honor on Friday 17 February at 16.00 in the lunchroom on floor 4, at the south end of Ångström (Å14167), directly followed by a lecture 16.30-17.15 in Polhemsalen, on the topic of

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How to give a scientific presentation at conferences
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PhD students are particularly encouraged to attend!
Professor Neyman will also summarize his own research interests in five slides.

you are very welcome to this event!


Sweden recently became a member of the European CECAM organisation
( We invite you to the first joint Uppsala-Stockholm

Thursday 26 January 2017, at 15.15: The Ångström Laboratory, Å4004
Friday 27 January 2017, at 11.00:
Theor. Chem. & Biology, Roslagstullsbacken 15, Alba Nova (KTH)

Professor Konstantin Neyman, University of Barcelona
Modelling catalytic nanomaterials
– as simple as possible, but not simpler

The speaker is a Faculty of Science and Technology Visiting Professor of Uppsala University for Winter 2016-17. He is also an ICREA Research Professor at the Department of Materials Science and Physical Chemistry of the University of Barcelona. He is an international authority in computational materials science, and nanostructured materials in particular.

In heterogeneous catalysts, active metal components are present as nano-aggregates of thousands of atoms. Due to their sizes, these nano-aggregates remain inaccessible to first-principles quantum-mechanical calculations. However, such species can be represented rather realistically by computationally tractable smaller metal nanoparticles (NPs) whose surface sites marginally change the reactivity with increasing particle size [1]. I will illustrate this for Pd catalysts [2, 3] as well as for the building of active sites on Pt/ceria catalysts [4-6]. I will show that employment of common slab models, which neglect the nanoscopic effects in these and similar systems, can lead to severe misrepresentation of the surface reactivity.

Dedicated NP models, as proposed by us, expose a variety of active sites, the structure and geometric flexibility of which notably better match those of the sites present in technical catalysts.


  1. S.M. Kozlov, K.M. Neyman, Top. Catal. 56 (2013) 86
  2. K.M. Neyman, S. Schauermann, Angew. Chem. Int. Ed. 49 (2010) 4743
  3. H.A. Aleksandrov, …, K.M. Neyman, Angew. Chem. Int. Ed. 53 (2014) 13371
  4. G.N. Vayssilov, …, K.M. Neyman, J. Libuda, Nature Mater. 10 (2011) 310
  5. A. Bruix, …, K.M. Neyman, et al., Angew. Chem. Int. Ed. 53 (2014) 10525
  6. Y. Lykhach, …, V. Matolín, K.M. Neyman, J. Libuda, “Counting electrons on
    supported nanopartic­les.” Nature Mater. 15 (2016) 284


Open positions (biträdande lektor, and two PhD students) 2016

We currently have two PhD positions available. Deadlines in August!

A position as biträdande lektor (associate senior lecturer) in the group will be announced in August. It will appear on

Poster Prize: Multiscale Modelling of Materials and Molecules 2016

Meysam, Vanessa, and KerstiThe “Best poster” prize, “Multiscale Modelling of Materials and Molecules 2016” held on 7-9 June in Uppsala, was awarded to Vanessa Quaranta (poster title “Construction of a DFT-Based Neural Network Potential for the Water-Zinc Oxide Interface”)


eSSENCE-SeRC: Materials & Molecules Meeting 2016

Multiscale Modelling of Materials and Molecules 2016, the latest in an annual series of meetings arranged as part of the the eSSENCE national e-science programme, will take place at the Ångström Laboratory in Uppsala between Tuesday 7th June and Thursday 9th June, lunch-to-lunch. We use the term “materials” in a broad sense, to include solids, liquids, and molecules, and interfaces between them. We will discuss both method & model development and interesting applications.

This year, we will have the European dimension as a special theme for one of the sessions. With the support of VR, Sweden will become a member of CECAM, with Uppsala University acting as the co-ordinating institution, and the opportunities for Swedish researchers arising from this will be discussed. Furthermore, the latest version of the European Roadmap for Modelling drafted by the European Materials Modelling Council will be presented and debated.


The meeting is free of charge, including all meals. Day 1 will start at 13.00 with oral sessions in the afternoon, with a poster session followed by a buffet dinner in the evening. Day 2 will include a full programme of oral presentations, plus the conference dinner; the meeting will end after the morning oral sessions at lunchtime on Day 3. We have reserved single and  double rooms at two hotels, with prices from 495 SEK per person per night (see details under Hotels). 

Invited keynote speakers are:

Georg Kresse (University of Vienna, Austria)
Prof. Kresse is the main developer of the VASP program, which is one of the world’s most
widely used electronic structure code for materials modelling (more than 2500 groups
from academia and industry).

Peter Kusalik (University of Calgary, Canada)
Prof. Kusalik is an expert on the dynamics of water and ice,  interfaces and crystallization.
He will speak about collective molecular phenomena and models for nucleation and growth,
on the theme “Simulation of crystallization: Past, present and future”.

Dominic Tildesley (CECAM, EPFL Lausanne, Switzerland)
Prof. Tildesley is the Director of CECAM and an expert on computer simulation
of liquids. He will speak about CECAM and challenges of coarse-grained simulations
that go beyond electrons and atoms.

Klaus Koch (University of Stellenbosch, South Africa)
South Africa is the world’s largest supplier of Platinum Group Metals (PGMs) and
Prof. Koch in an expert in PGM chemistry. He is an experimentalist with a
great interest in simulations and will discuss the challenges involved in trying to
understand the nature of the PGMs, and the challenges involved in meeting the
needs of the PGM industry.



Kersti Hermansson and team

Uppsala Universitet

The eSSENCE of . . . Computational & Theoretical Chemistry and Physics

Wednesday 25 November, Å 4001 at 10.15

Dr. Kjartan Thor Wikfeldt, Stockholm University

“Simulating challenging systems using adaptive kinetic Monte Carlo
and ab initio path-integral molecular dynamics”

Dramatic advances in high-performance computing coupled with the
development of new and improved simulation algorithms are enabling
researchers to obtain molecular-level information on physical, chemical
and biological systems in ever greater detail. However, many systems
still pose a challenge to conventional simulation techniques such as
molecular dynamics (MD). Two types of system that cannot be described
using standard MD are (1) rare-event systems, where interesting processes
take place on timescales much longer than a microsecond, and
(2) systems where quantum effects such as zero-point motion and
tunneling play a decisive role.

In this talk, two projects will be described where state-of-the-art simulation
methods have been applied to overcome these drawbacks of standard MD.
In the first, adaptive kinetic Monte Carlo simulations have been used to
elucidate the structure and molecular reordering processes taking place on
ice surfaces. In the second, ab initio path-integral MD simulations have
been used to investigate the order-disorder phase transition in a
prototypical hydrogen-bonded ferroelectric crystal, in which quantum
tunneling of hydrogen atoms is key to the behavior of the system.


Annual meeting of the Swedish Chemical Society Theoretical Chemistry Section 2015: Poster prize

IMG_20150827_120511The Annual meeting of the Swedish Chemical Society Theoretical Chemistry Section  was held in Kalmar in Sweden from 25-27 August 2015. There were  two poster prizes, and the two winners were ?? ??, Linnaeus University, and Dou Du from Uppsala University. Congratulations!


The eSSENCE of . . . Computational & Theoretical Chemistry and Physics

The next two seminars in the series
The eSSENCE of . . . Computational & Theoretical Chemistry and Physics
will take place Tuesday 5 May and Thursday 21 May.

Tuesday 5 May, Å 4001 at 14.15
Two talks, 20 min each.

1) Dr. Lars Nordström (Dept. of Physics and Astronomy): “Large-scale
computing in Sweden. Reflections from the SNAC chairman”

(SNAC = The committee that allocates large-scale compute
and storage SNIC resources to researchers in Sweden)

2) Dr. Jacinto Sa (Dept. of Chemistry-Ångström): “On the art of
collaboration between experimentalists and theorists – and
a bit about in situ X-ray spectra and their interpretation”

Thursday 21 May, Å 2003 at 15.15
Two talks, 20 min each.

1) Prof. Gunilla Kreiss (IT dept.): “What use do computational
chemists and physicists have of numerical analysts?”

2) Dr. Barbara Brena (Dept. of Physics and Astronomy):
“Miniaturizing electronics: organic molecular magnets”



Kersti Hermansson (; phone 471 3767)