4 citations · 10 across the 6 of their papers we have counts for
5 papers · 1 filter
Reproducible Orchestration of Best Practices for Reaction Path Optimization with the Nudged Elastic Band
Rohit Goswami
The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB calculations requir…
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…
Two-dimensional RMSD projections for reaction path visualization and validation
Rohit Goswami
Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involves trajectories conventionall…
Adaptive Pruning for Increased Robustness and Reduced Computational Overhead in Gaussian Process Accelerated Saddle Point Searches
Rohit Goswami, Hannes Jónsson
Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the energy and its d…
Bayesian Hierarchical Models for Quantitative Estimates for Performance metrics applied to Saddle Search Algorithms
Rohit Goswami
Rigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to acc…