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- W2489727713 abstract "To obtain stable statesStable states (SS) and transition statesTransition states (TS) of chemical reaction system in condensed state at a finite temperature, the free energy gradient (FEG) methodFree energy gradient (FEG) method was proposed in 1998 as an optimization method on a multidimensional free energy surface (FES)Free energy surface (FES) . This is analogous to the method for the Born Oppenheimer potential energy surface (PES)Potential energy surface (PES) considered by ab initio molecular orbital (MO) calculationMolecular orbital (MO) calculation , and utilizes the force and Hessian on the FES with respect to the coordinates of a solute molecule, which can be adiabatically calculated by molecular dynamics (MD) methodMolecular dynamics (MD) method . In this chapter, we reviewed the FEG methodology that is the method for estimating molecular properties based on the free energy (FE) landscapeFree energy (FE) landscape in condensed state and also discussed a future perspective for the improvement and the extension of the theoretical methods. We believe that a family of the FEG methodologies should become more efficient as one promising strategic setting and will play important roles to survey condensed state chemistry on the basis of recent supercomputing technology." @default.
- W2489727713 created "2016-08-23" @default.
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- W2489727713 date "2015-01-01" @default.
- W2489727713 modified "2023-09-25" @default.
- W2489727713 title "Free Energy Gradient Method and Its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution" @default.
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- W2489727713 cites W1968458708 @default.
- W2489727713 cites W1969456011 @default.
- W2489727713 cites W1971237059 @default.
- W2489727713 cites W1971255156 @default.
- W2489727713 cites W1972295548 @default.
- W2489727713 cites W1972764810 @default.
- W2489727713 cites W1973642436 @default.
- W2489727713 cites W1975723203 @default.
- W2489727713 cites W1980179156 @default.
- W2489727713 cites W1984348699 @default.
- W2489727713 cites W1985279681 @default.
- W2489727713 cites W1987833025 @default.
- W2489727713 cites W1990105553 @default.
- W2489727713 cites W1992173555 @default.
- W2489727713 cites W1998432284 @default.
- W2489727713 cites W1999202222 @default.
- W2489727713 cites W2000411584 @default.
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- W2489727713 cites W2007700073 @default.
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- W2489727713 doi "https://doi.org/10.1007/978-3-319-21626-3_8" @default.
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