2017

Computational study on amide hydrogenation to methanol

A closer look to amide hydrogenation. Investigation about the mechanism used by a bifunctional first-row catalyst to produce methanol. Description of its dependance on the substrate type.

Stochastic optimization of block Toeplitz matrices

Optimization of orbitals with respect to some function are conventionally sought by means of calculating gradients to the given function, thus tracing out a path towards some extremum. Depending on the function involved, the gradients may be cumbersome to compute, and the risk of converging to some local extremum is present. In my presentation I will consider how simple stochastic methods could potentially eliminate the requirement of calculating gradients and greatly increase the probability of convergence to a global extremum. Some practical examples for periodic systems will be discussed.

Magnetically induced current densities of electronic excited states at the MCSCF level

In this talk, I will present recent results about magnetically induced currents for low-lying electronic states at the MCSCF level of theory. Based on the strength of  current-density susceptibility, we will discuss (anti)aromaticity of the electronic states. 

Molecular simulations of the reversible mechanical unfolding of molecular assemblies

I will discuss the results of force probe molecular dynamics simulations of  the mechanical unfolding of model systems showing reversible refolding. The discussion will focus on a question discussed vigorously rescently,  the dependence of the results on the compliance of the pulling device.  It is shown that for the system considered a simple harmonic approximation can be used to extend the standard model used for the interpretation of kinetic parameters obtained. The new model  allows to extract additional information about the stiffness of the free energy landscape of the unfolding transition.

Christian Gjermestad

CO2 fixation via Mg-mediated hydride transfer

The transfer of a hydride to the carbon of CO₂ is a possible first step towards utilization of carbon dioxide as a chemical feedstock. In this study selected organomagnesium compounds and their propensity for hydride transfer were studied using quantum mechanical modeling and mass spectrometry and it is suggested that Mg may assist in lowering the energy barrier for hydride transfers.

David Tozer

Density functionals from density scaling 

Abstract see below.

Hybrid particle field molecular dynamics simulations of bio-molecular systems

Sarah Reimann

Magnetic fields in Kohn-Sham theory

In the talk a short introduction to magnetic-field density functional theory (BDFT) is given. The magnetisability is decomposed into its Kohn-Sham components and the performance of various approximate functionals is evaluated. Moreover, the field dependence of the correlation term is assessed

Jon Austad

Applied MP2 in strong magnetic fields

MP2 theory in the london formalism has been used to probe the behavior of noble gas clusters in strong magnetic fields, and also to investigate the properties of exact DFT in the presence of magnetic fields.

If psi solves H psi = E psi, do we have psi not equal to zero almost everywhere?

Computational study of a dinuclear Fe(I) catalyst for alkyne cyclotrimerization

DFT study of dinuclear iron complexes (Fe^I and Fe^II): a geometry and spin state modeling.

Four-component Relativistic 31P-NMR calculations in trans-Platinum(II) Complexes: Importance of the Solvent and Dynamics in Spectral Simulations

Quantum Effects in Liquid Water

Earth-abundant metal catalyst for amide hydrogenation to methanol

A recording of his talk can be found here.

Bin Gao: "The Evolution of An Integral Library"

Erik Tellgren: "What induced fields can do for rigorous CDFT (a lot!)"  

Using the GW and Bethe-Salpeter methods in molecular quantum chemistry

Synergy Between Experimental and Computational Approaches: Photocatalytic Double C-H Functionalization

A recording of the presentation can be found here

Analysis of the Extended Coupled-Cluster Method in Quantum Chemistry

A method for calculating protein stability

A recording of the presentation can be found here

Spinning and rotating: two for the price of one.

A recording of the talk can be found here. We appologize for the poor picture quality in this recording.

Title: The basis set limit is no longer a chimera: DFT energy and properties with multiwavelets

A video recording of the talk can be found here.

Title: Classical Molecular Dynamics Simulations of Bacterial Membranes.  

Abstract: Lipopolysaccharides (LPS) are the major constituent of bacterial outer membranes and a potent activator of the mammalian immune system. Variable external conditions, like temperature and specific ion concentration, promotes lamellar to non-lamellar transitions in LPS membranes enhancing the organism ability to evade the host immune defence and colonize specific tissues.

Using atomistic models we have investigated the structure, dynamics and hydration of LPS membranes against different conditions of temperature, cations and primary chemical structure of LPS. Our progress and perspectives of this work will be discussed at this talk.

A video recording of the talk can be found here.

What makes a lineshape?

Abstract: Many effects contribute to form the spectroscopic lineshape that we observe and it is difficult to adequately account for all of them. We take a closer look at various lineshape effects and propose a simplified model to deal with them. This work is unfinished and still at the stage of speculation, and any comments or suggestions are welcome.

A recording of the presentation can be found here

Artur Ulikowski

Title: The activation of amide carbonyls towards nucleophilic attack – mechanisms and synthetic applications

Artur Ulikowski is visiting from Warsaw. Abstract below.

Chandan Kumar

Title: Approximative Kohn-Sham Response Theory: using Density-fitting and the Auxiliary-Density-Matrix Method

Abstract below.

Recordings of both presentations: 480p, 720p, 1080p