1 citations · 1 across the 1 of their papers we have counts for
4 papers
Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
Rohit Goswami, Miha Gunde, Hannes Jónsson
Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as…
Identification of mechanisms of magnetic transitions using an efficient method for converging on first order saddle points
Hendrik Schrautzer, Moritz Sallermann, Pavel F. Bessarab +1
A method for locating first order saddle points on the energy surface of a magnetic system is described and several applications presented where the mechanism of various magnetic t…
Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
Yorick Leonard Adrian Schmerwitz, Núria Urgell Ollé, Gianluca Levi +1
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typicall…
Evidence of sharp transitions between octahedral and capped trigonal prism states of the solvation shell of Fe(aq)
Amrita Goswami, Alejandro Peña-Torres, Elvar Ö. Jónsson +2
The structure of the solvation shell of aqueous Fe ion has been a subject of controversy due to discrepancies between experiments and different levels of theory. We address…