The single channel DFT-KS approach with Transition Potential (TP) scheme1 (DFT-TP) is able to describe the K-shell NEXAFS spectra of light atoms by including most of the relaxation effects upon the core−hole formation. It provides a single set...
Next up in the series of videos by our experts is Rosa, who will give an introduction to Molecular Dynamics for quantum chemists. She will show how to use MD with electronic structure methods (DFTB)...
All biological systems are three-dimensional and determining the exact configuration of the system is important for pharmaceutical applications and drug design. However, determining 3D-structures is complicated and difficult. Vibrational circular dichroism is a method using...
The great potential of employing tight-binding approximations after a regular DFT ground state calculation has been demonstrated in a recent paper. With the TD-DFT+TB approach (see thesis by Robert Rüger), plasmon resonances in large silver, gold,...
A recent combined experimental and theoretical study by the Kaupp group scrutinizes transition metal phosphanide chemistry which helps to understand catalytic processes involved in C-P bond formation and breaking. The reaction of a Pt-PPh3 with...
Going to the Physics@Veldhoven meeting? Don’t miss the SCM table at the “sponsorplein” (Meijerij Foyer) or make a speed date appointment (Limburg Foyer) for Wednesday 22nd! Stan and Mirko would love to discuss how the Amsterdam...
The DIM/QM method for modeling plasmon-enhanced photochemical properties has recently been extended to several non-linear optical properties with damped cubic response theory. A recent paper by Zhongwei Hu and Lasse Jensen discusses the methods to...
By running DFT and TDDFT calculations with ADF, Natalia V. Karimova and Christine M. Aikens could gain detailed insight into the origin of chiroptical activity and the effects of ligands in bisphosphine-stabilized gold clusters [Au11X4Cl2]+ and [Au8X3(PPh3)2]2+ (X...
In a recently published JCTC article Jan Vicha and coworkers explain the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) NMR chemical shifts across the periodic table based on relativistic DFT calculations with spin-orbit coupling ZORA...
Check out our new GUI tutorial on NMR chemical shifts and spin-spin coupling constants! Splittings due to the spin-spin couplings can now be displayed and regions of chemical equivalency, e.g. as in freely rotating methyl groups,...