From bosio at chalmers.se Wed Feb 2 13:46:42 2022 From: bosio at chalmers.se (Noemi Bosio) Date: Wed, 2 Feb 2022 12:46:42 +0000 Subject: [Chemicalphysicstheory] Vasp on Vera Message-ID: <098AC33D-B3D7-4084-B26B-30409A48A529@chalmers.se> Hello everyone, As you might have noticed the central VASP installation on Vera is not there anymore. There are now some versions which I compiled which can be used instead. The way I run them is to give to the run command (t.e. mpirun) the full path to the binary file. The different VASP versions are found in /cephyr/NOBACKUP/priv/c3-vasp-ghj/Vera/software/VASP/ I compiled today a version for the 6.2.1 with the vtst tools too which seems to work (6.2.1.vtst-intel-2019b) In order for any version to work properly anyway remember to still load the fortran compiler, for example this works for me: module load icc/2019.1.144-GCC-8.2.0-2.31.1 impi/2018.4.274 If anyone has questions feel free to ask! Cheers, Noemi -------------- next part -------------- An HTML attachment was scrubbed... URL: From bosio at chalmers.se Wed Feb 9 12:18:16 2022 From: bosio at chalmers.se (Noemi Bosio) Date: Wed, 9 Feb 2022 11:18:16 +0000 Subject: [Chemicalphysicstheory] Theory meeting Friday 11th Message-ID: Hello everyone, Joakim will present for the theory meeting Friday with the title ?The mechanism for deactivation of low-temperature NH3-SCR by SO2 over Cu-CHA? You?re welcome to join. Cheers, Noemi https://chalmers.zoom.us/j/5437437676?pwd=bjhEeWlEaHJwZWtOcWhsRUVSbkNZdz09 Password: 181726 -------------- next part -------------- An HTML attachment was scrubbed... URL: From henrik.gronbeck at chalmers.se Thu Feb 10 19:27:00 2022 From: henrik.gronbeck at chalmers.se (=?Windows-1252?Q?Henrik_Gr=F6nbeck?=) Date: Thu, 10 Feb 2022 18:27:00 +0000 Subject: [Chemicalphysicstheory] Theory meeting Friday 11th In-Reply-To: References: Message-ID: <168a3ca7ca7d4c329c7e735da6b38aca@chalmers.se> Hej! As the restrictions are gone the meeting will be in Nexus with the possibility to join by zoom. Henrik ________________________________________ From: Chemicalphysicstheory [chemicalphysicstheory-bounces at lists.chalmers.se] on behalf of Noemi Bosio [bosio at chalmers.se] Sent: Wednesday, February 9, 2022 12:18 PM To: chemicalphysicstheory at lists.chalmers.se Subject: [Chemicalphysicstheory] Theory meeting Friday 11th Hello everyone, Joakim will present for the theory meeting Friday with the title ?The mechanism for deactivation of low-temperature NH3-SCR by SO2 over Cu-CHA? You?re welcome to join. Cheers, Noemi https://chalmers.zoom.us/j/5437437676?pwd=bjhEeWlEaHJwZWtOcWhsRUVSbkNZdz09 Password: 181726 From henrik.gronbeck at chalmers.se Fri Feb 18 23:54:36 2022 From: henrik.gronbeck at chalmers.se (=?iso-8859-1?Q?Henrik_Gr=F6nbeck?=) Date: Fri, 18 Feb 2022 22:54:36 +0000 Subject: [Chemicalphysicstheory] Informal presentation Message-ID: <419ae7fa77c74a15bd555b15965e5232@chalmers.se> Hej Everyone! Ageo Meier de Andrade is a new postdoc at the Chemistry department. Ageo made his PhD in Uppsala with Peter Broqvist (formerly at Chemical Physics). I asked Ageo to give an informal presentation on Wednesday. Title: Transition metal and alloy catalysts in the light of computational materials modelling Location: Raven & Fox Date: 23 February Time: 13.15 Abstract: see below Welcome! Henrik --- Abstract: This work is built around two pillars. One is heterogeneous catalysis in the broader context of green chemistry. The focus here is on identifying catalytically active materials suitable for the valorization of renewable feedstocks. The second pillar deals with materials modelling itself, both its role to help identify the features responsible for certain desired material properties and the assessment of model quality and how to overcome challenges when modelling complex systems. In this work, a subset of functionals has been tested and validated with respect to their ability to predict structural and energetic properties of single- and multi-component materials. In the evaluation of the functionals, the computed properties were rationalized in terms of (i) the reduced density gradient distribution, unique for each material, and (ii) the exchange enhancement factor, unique for each density functional and dependent on the reduced density gradient distribution. Moreover, a tool is presented that can guide researchers towards the most appropriate density functional for the problem in question. Heterogeneous catalysts are complex and catalyst research is often performed using model experiments and calculations. Here descriptors have important roles to play. Two descriptors for catalytic activity have been scrutinized. The first is the work function of metal surfaces. Here, it is shown that the adsorption of selected ad-atoms on Ni surfaces provides a route to control the metal's work function over a wide energy range. The second descriptor is the difference in stability between the enol and keto tautomers of a model lignin molecule on a model metal catalyst surface in the context of lignin depolymerization. The aim is to explore the reasons underlying the relative stabilities and to enhance the preference for enol in the keto-to-enol tautomerization. The modelling results show that a mixed PdPt alloy surface stabilizes the enol tautomer, suggesting that this could be an active catalyst for lignin depolymerization. From henrik.gronbeck at chalmers.se Wed Feb 23 12:47:11 2022 From: henrik.gronbeck at chalmers.se (=?iso-8859-1?Q?Henrik_Gr=F6nbeck?=) Date: Wed, 23 Feb 2022 11:47:11 +0000 Subject: [Chemicalphysicstheory] Informal presentation In-Reply-To: <419ae7fa77c74a15bd555b15965e5232@chalmers.se> References: <419ae7fa77c74a15bd555b15965e5232@chalmers.se> Message-ID: <05379233ab5941fa8c0c65ae9d5e6595@chalmers.se> Reminder! ________________________________________ From: Henrik Gr?nbeck Sent: Friday, February 18, 2022 11:54 PM To: chemicalphysicstheory at lists.chalmers.se; Carl Mikael Frostenson; Per Hyldgaard Subject: Informal presentation Hej Everyone! Ageo Meier de Andrade is a new postdoc at the Chemistry department. Ageo made his PhD in Uppsala with Peter Broqvist (formerly at Chemical Physics). I asked Ageo to give an informal presentation on Wednesday. Title: Transition metal and alloy catalysts in the light of computational materials modelling Location: Raven & Fox Date: 23 February Time: 13.15 Abstract: see below Welcome! Henrik --- Abstract: This work is built around two pillars. One is heterogeneous catalysis in the broader context of green chemistry. The focus here is on identifying catalytically active materials suitable for the valorization of renewable feedstocks. The second pillar deals with materials modelling itself, both its role to help identify the features responsible for certain desired material properties and the assessment of model quality and how to overcome challenges when modelling complex systems. In this work, a subset of functionals has been tested and validated with respect to their ability to predict structural and energetic properties of single- and multi-component materials. In the evaluation of the functionals, the computed properties were rationalized in terms of (i) the reduced density gradient distribution, unique for each material, and (ii) the exchange enhancement factor, unique for each density functional and dependent on the reduced density gradient distribution. Moreover, a tool is presented that can guide researchers towards the most appropriate density functional for the problem in question. Heterogeneous catalysts are complex and catalyst research is often performed using model experiments and calculations. Here descriptors have important roles to play. Two descriptors for catalytic activity have been scrutinized. The first is the work function of metal surfaces. Here, it is shown that the adsorption of selected ad-atoms on Ni surfaces provides a route to control the metal's work function over a wide energy range. The second descriptor is the difference in stability between the enol and keto tautomers of a model lignin molecule on a model metal catalyst surface in the context of lignin depolymerization. The aim is to explore the reasons underlying the relative stabilities and to enhance the preference for enol in the keto-to-enol tautomerization. The modelling results show that a mixed PdPt alloy surface stabilizes the enol tautomer, suggesting that this could be an active catalyst for lignin depolymerization. From bosio at chalmers.se Wed Feb 23 19:44:53 2022 From: bosio at chalmers.se (Noemi Bosio) Date: Wed, 23 Feb 2022 18:44:53 +0000 Subject: [Chemicalphysicstheory] Theory meeting Friday 25th Message-ID: Hello everyone, This Friday Lin will give a presentation about: "Analysis on the apparent activation energy and degree of rate control for direct H2O2 formation over Pd". You're welcome to join. Cheers, Noemi https://chalmers.zoom.us/j/5437437676?pwd=bjhEeWlEaHJwZWtOcWhsRUVSbkNZdz09 Password: 181726 -------------- next part -------------- An HTML attachment was scrubbed... URL: