17 citations · 33 across the 7 of their papers we have counts for
3 papers · 1 filter
Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions
Rohit Goswami, Maxim Masterov, Satish Kamath +2
The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identify…
Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution
Benedikt O Birgisson, Asmus Ougaard Dohn, Hannes Jónsson +1
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of pho…
Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions
Ivan Tambovtsev, Yorick L. A. Schmerwitz, Gianluca Levi +4
The relaxation time of several second generation molecular motors is analysed by calculating the minimum energy path between the metastable and stable states and evaluating the tra…