3 papers
math-ph2026
Mathematical crystal chemistry: A formal theory for crystal structure prediction by generalized disjunctive programming
Ryotaro Koshoji
Inorganic structural chemistry leads naturally to a theory for crystal structure prediction formalized by a generalized disjunctive programming (GDP), which is formulated using con…
cond-mat.mtrl-sci2025
Mathematical crystal chemistry II: Random search for ionic crystals and analysis on oxide crystals registered in ICSD
Ryotaro Koshoji
Mathematical crystal chemistry views crystal structures as the optimal solutions of mathematical optimization problem formalizing inorganic structural chemistry. This paper introdu…
cond-mat.mtrl-sci2024
Mathematical Crystal Chemistry
Ryotaro Koshoji, Taisuke Ozaki
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the cryst…