2003 - 2004 A quantum chemical approach to the study of a novel reaction path and its control in the supercritical water
2001 - 2002 量子化学計算による材料表面の化学修飾
2001 - 2002 hybrid Quantum Chemical Studies for the Reaction Mechanism and the Control of Chemical Processes in the Supercritical Water
1999 - 2000 Studies on Membrane Permeation Mechanisms and Molecular Design of Inorganic Membranes by Using Molecular Simulations and Quantum Chemical Calculations
1997 - 1998 Molecular Simulation Studies on Membrane Permeation and Molecular Design of Membranes
Hideaki Takahashi. Free energy analyses for the ATP hydrolysis in aqueous solution by large-scale QM/MM simulations combined with a theory of solutions. The Role of Water in ATP Hydrolysis Energy Transduction by Protein Machinery. 2018. 3-23
Massively Parallel Implementation of the QM/MM Approach Combined with a Theory of Solutions
(International Conference of the Molecular Simulation (ICMS) 2013)