The next meeting in the series The eSSENCE of . . . COMPUTATIONAL & THEORETICAL CHEMISTRY will take place on Thursday 19 May. Details below. ******************************************************* Time: 15.15 - 16.15 Thursday 19 May 2011 Room: Ångström 2005 Contents: Two speakers 2 x 20 minutes + discussion about expt-theory 1. Jan Davidsson: "Visualizing chemical dynamics in solution using time-resolved X-ray scattering and computational chemistry" 2. Daniel Spångberg: "Shell-model polarizable force-fields for solvents and solvated ions from ab initio calculations." 3. Short…

Another meeting in the series The eSSENCE of . . . COMPUTATIONAL & THEORETICAL CHEMISTRY will take place tomorrow. Details below. ******************************************************* Time: 15.15 - 16.15 Wednesday 5 October 2011 Room: Ångström 2004 Contents: Two speakers 2 x 20 minutes + discussion 1. Felix Ho, "A combined in silico and in vivo study of a putative proton channel in the water splitting enzyme Photosystem II" 2. Henrik Ottosson: "Aromaticity and antiaromaticity: Fluffy organic chemistry concepts, or something more?" Refreshments will…

Another seminar in the series The eSSENCE of . . . COMPUTATIONAL & THEORETICAL CHEMISTRY will take place 15 February. Details below. Prelminary times for the other seminars this spring are: Wednesday 21/3, Thursday 19/4, Wednesday 23/5 ******************************************************* Time: 16.15 Wednesday 15 February 2012 Room: Ångström 12167 Contents: Two speakers 2 x (~20 + 5) minutes 1. Marcus Lundberg: "Probing transition-metal bonds using theoretical models of X-ray spectra." 2. Anders Karlén: "Virtual screening in drug discovery." 3. Short discussion about…

Another meeting in the series The eSSENCE of . . . COMPUTATIONAL & THEORETICAL CHEMISTRY will take place today 21 March. Details below. Today's presentations deal with materials - but very different ones - and very different methods are used/developed. ******************************************************* Time: 16.15 Wednesday 21 March 2012 Room: Ångström 2002 Contents: Two speakers 2 x (~15 + 5) minutes + a short e-science discussion 1. Wim Briels: "Newton, Langevin, Brown and Soft Matter - Memory matter(s)" 2. Jolla Kullgren: "Chemically…

The third meeting this semester in the series The eSSENCE of . . . COMPUTATIONAL & THEORETICAL CHEMISTRY will take place next week, Thursday 26 March. Details below. ******************************************************* Time: 15.15 Thursday 26 April 2012 Room: Ångström 2002 Contents: Two speakers 2 x (~18 + 5) minutes 1. Hans Karlsson: "Dynamics in a photo-excited molecule" 2. Lynn Kamerlin: "Computational protein evolution" 3. Short discussion about news & matters of interest. Come at 15 if you want fika/refreshments before the talks.…

The fourth meeting of this semester in the series The eSSENCE of . . . COMPUTATIONAL & THEORETICAL CHEMISTRY will take place this week, namely Wednesday 23 May. Details below. ******************************************************* Time: 15.15 Wednesday 23 May 2012 Room: Ångström 2003 Contents: Two speakers 2 x (~18 + 5) minutes 1. Henrik Keränen: "Modelling problems for ion channels" 2. Matti Hellström: "Cu nucleation on ZnO" 3. Short discussion about news & matters of interest (e.g. upcoming conferences) Come at 15 if…

The eSSENCE of  . . . COMPUTATIONAL & THEORETICAL CHEMISTRY will take place this week, namely Thursday 12 Nov. Details below. ********************************************************* Time:  At 15.15 on Thursday 15 Nov 2012 Room: Ångström 4001 Contents: Two speakers 2 x (~18 + 5) minutes 1.  Christopher Castleton (Nottingham Trent University) "Can one calculate isolated defects in a periodic system? How far can you get with extrapolation?" 2.  Jacko Koster (SNIC Director): "The landscape for the Swedish National Infrastructure for Computing" 3.  Short…