Development of Parallel On-the-Fly <i>Crystal</i> Algorithm for Reaction Discovery in Large and Complex Molecular Systems

Development of Parallel On-the-Fly <i>Crystal</i> Algorithm for Reaction Discovery in Large and Complex Molecular Systems

The parallel on-the-fly <i>Crystal</i> algorithm is a new, efficient global search algorithm for exploring single-state potential energy surfaces and conical intersection seam spaces of a wide range of molecules. Despite major developments, its application to complex molecular systems, e...

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Bibliographic Details
Main Author: Ankit Pandey (9179715) (author)
Other Authors: Gustavo J. Costa (16866828) (author), Mushfiq Alam (21228292) (author), Bill Poirier (1923898) (author), Ruibin Liang (1858501) (author)
Published: 2025
Subjects:
Biophysics
Biochemistry
Genetics
Molecular Biology
Biotechnology
Computational Biology
Space Science
Biological Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Information Systems not elsewhere classified
intricate chemical reactivities
despite major developments
offering new insights
characterize new minima
various molecular environments
remains challenging due
energy reaction pathways
complex molecular photoswitches
complex molecular systems
explicit solvent molecules
molecular photoswitches
molecular environments
complex systems
reaction pathways
explicit exploration
reaction discovery
biomolecular systems
wide range
systematic workflow
results underscore
remaining degrees
quickly exploring
promising potential
high dimensionality
gradually relaxing
generation class
findings demonstrate
exploring single
crystal </
configurational subspace
configurational space
configuration space
condensed phase
aqueous solution
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