TopoMS: Comprehensive topological exploration for molecular and condensed‐matter systems

We introduce TopoMS, a computational tool enabling detailed topological analysis of molecular and condensed‐matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules, as well as the complete molecular graph. With roots in techniques from...

Full description

Saved in:
Bibliographic Details
Published in:Journal of computational chemistry 2018-06, Vol.39 (16), p.936-952
Main Authors: Bhatia, Harsh, Gyulassy, Attila G., Lordi, Vincenzo, Pask, John E., Pascucci, Valerio, Bremer, Peer‐Timo
Format: Article
Language:English
Subjects:
atoms in molecules
Computation
Computer memory
Condensed matter physics
Exploration
Graphical user interface
MATHEMATICS AND COMPUTING
Molecular chains
molecular graph
Morse–Smale complex
Quantum theory
Robustness (mathematics)
Software
topological analysis
Topology
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!