Computational chemistry

13/03/2021

Join the page https://www.facebook.com/funwithphotovideo/

Photos for fun

09/12/2014

Online event "Winterschool on Computational Chemistry":
http://winterschool.cc/

It is a great tradition to share information among scientist. Since we strongly believe in this principle, we would like to start a new initiative, as a satellite from the bigger event 'Virtual conference computational chemistry VCCC'.

25/11/2014

http://paper.li/janhjensen/1416314690

Computational Chemistry Daily, by Jan Jensen: updated automatically with a curated selection of articles, blog posts, videos and photos.

07/11/2014

Augmented Reality applied to Chemistry.
https://www.youtube.com/watch?v=iFJCp_m2iVY =18

Review Chemistry with interactive 3D molecules through free cutting edge software developed by Sponholtz Productions http://sponholtzproductions.com/3d/

14/10/2014

Quantum ESPRESSO prize for quantum mechanical materials modeling:

from Paolo Giannozzi (14-Oct-2014 11:24 Psi-k Portal)

The Quantum ESPRESSO Foundation, in collaboration with Eurotech, announces the establishment of the Quantum ESPRESSO prize for quantum mechanical materials modeling. The prize, which consists of a diploma and a check of one thousand euros, will be awarded annually in January to recognize outstanding doctoral thesis research in the field of quantum mechanical materials modeling, realized with the help of the Quantum ESPRESSO suite of computer codes. Excellence will be rewarded for both original applications and methodological innovation. The prize will be awarded by an international panel composed by Stefano Baroni (SISSA, Trieste), Giulia Galli (University of Chicago), Xingao Gong (Fudan University, Shanghai), Mark Hybertsen (Brookhaven National Laboratory, Upton, NY), and Michiel Sprik (University of Cambridge). Nominations and self-nominations are solicited for freshly graduated PhDs from all over the world. The deadline for submission of nominations for the 2015 prize is October 31st, 2014. Theses defended in the period November 1, 2013 / October 31, 2014 qualify for the nomination. The nomination package must include: copy of the doctoral thesis, a nomination letter and at least two (and no more than four) supporting letters. A pdf copy of the package should be sent to “prize at quantum-espresso.org”. The inaugural prize will be awarded at the XVII International workshop on Computational Physics and Materials Science: Total Energy and Force Methods, to be held at the Abdus Salam International Centre for Theoretical Physics in Trieste from January 15 to January 17, 2015. For more information, please visit: http://foundation.quantum-espresso.org/prize

The Quantum ESPRESSO Foundation, in collaboration with Eurotech, announces the establishment of the Quantum ESPRESSO prize for quantum mechanical materials modeling. The prize, which consists of a diploma and a check of one thousand euros, will be awarded annually in January to recognize outstanding…

14/09/2014

Readings to chill out in the weekend.
http://scitation.aip.org/content/aip/journal/jcp/136/3/10.1063/1.3680558

We present a self-contained formulation of spin-free non-relativistic quantum mechanics that makes no use of wavefunctions or complex amplitudes of any kind. Quantum states are represented as ensembles of real-valued quantum trajectories, obtained by extremizing an action and satisfying energy conse…

06/08/2014

QuantumWise is Hiring.
http://quantumwise.com/jobs/264-researcher-atomic-modeling

QuantumWise A/S is seeking a scientific specialist in atomic-scale modeling. We develop a leading-edge software platform for atomic-scale simulations with focus on simulating emerging electronic devices.

25/05/2014

Open positions related to CP2K can be posted on this page. Update status as needed.

Linear scaling electronic structure methods [ posted: 2014-04-17, status: open ]

Two postdoctoral positions are available immediately for a joint project on linear scaling electronic structure methods between the University of Zurich (Prof. Juerg Hutter, Department of Chemistry) and ETH Zurich (Prof. Joost VandeVondele, Department of Materials), funded by the Swiss Platform for Advanced Scientific Computing ( PASC ).

Within the project an open-source library for sparse matrix multiplication ( DBCSR ) [3] will be further developed. Functionality implemented in the DBCSR library will be used to improve performance and scalability of the linear scaling DFT code within the CP2K program package. The same numerical algorithms will also be applied for reduced scaling methods for wavefunction based correlation schemes (RPA, MP2), see e.g. [1,2] for an overview.

The positions are initially for one year, but funding is available for planned extensions.

The candidate will need excellent knowledge in development of computational algorithms with experience in parallel computing or software engineering and a basic background in physics or chemistry. He/she must be willing to engage with the community and drive the project towards a public release. Experience with large software projects or electronic structure methods is an advantage.

Please apply to Juerg Hutter ([email protected]) and Joost VandeVondele ([email protected]), including a CV, a brief summary of your competence or achievements in the field, and a list of two references.

The position remains open till suitable candidates have been found.

[1] Joost VandeVondele et al., JCTC 8, 3565-3573 (2012)
[2] Mauro Del Ben et al., JCTC 9, 2654-2671 (2013)
[3] Urban Borstnik et al. ASAP parallel computing

More Information: http://www.cp2k.org/positions

30/04/2014

Amber14 and AmberTools14 (released on April 15, 2014). more information: http://ambermd.org/

30/04/2014

The CRYSTAL Team is pleased to announce the release of CRYSTAL14 (v1.0.1). more informafion: http://www.crystal.unito.it/index.php

30/04/2014

Released new version (3.0.2) of Orca program.
More information: http://www.cec.mpg.de/forum/portal.php

13/11/2013

http://www.youtube.com/watch?v=DSHhep_w6pk

Basic usage of Swiss PDB Viewer: open file, color residues, secondary structures, control panel, save images and projects.