Transition-State Characterization of the Ammonia Ionization Process in Aqueous Solution via the Free-Energy Gradient Method

Masataka Nagaoka; Yukihiko Nagae; Yoshiyuki Koyano; Yuki Oishi

doi:10.1021/jp056115c

Transition-State Characterization of the Ammonia Ionization Process in Aqueous Solution via the Free-Energy Gradient Method

The Journal of Physical Chemistry A ◽

10.1021/jp056115c ◽

2006 ◽

Vol 110 (13) ◽

pp. 4555-4563 ◽

Cited By ~ 15

Author(s):

Masataka Nagaoka ◽

Yukihiko Nagae ◽

Yoshiyuki Koyano ◽

Yuki Oishi

Keyword(s):

Aqueous Solution ◽

Free Energy ◽

Transition State ◽

Gradient Method ◽

Ionization Process ◽

Energy Gradient

Download Full-text

On the Importance of Lennard–Jones Parameter Calibration in QM/MM Framework: Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20090296 ◽

2010 ◽

Vol 83 (5) ◽

pp. 486-494 ◽

Cited By ~ 16

Author(s):

Yoshiyuki Koyano ◽

Norio Takenaka ◽

Yukinori Nakagawa ◽

Masataka Nagaoka

Keyword(s):

Aqueous Solution ◽

Free Energy ◽

Gradient Method ◽

Reaction Path ◽

Ionization Process ◽

Parameter Calibration ◽

Lennard Jones ◽

Path Tracing ◽

Energy Gradient

Download Full-text

Structure optimization via free energy gradient method: Application to glycine zwitterion in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.1287785 ◽

2000 ◽

Vol 113 (9) ◽

pp. 3519-3524 ◽

Cited By ~ 66

Author(s):

Naoto Okuyama-Yoshida ◽

Ken Kataoka ◽

Masataka Nagaoka ◽

Tokio Yamabe

Keyword(s):

Aqueous Solution ◽

Free Energy ◽

Gradient Method ◽

Structure Optimization ◽

Energy Gradient ◽

Glycine Zwitterion

Download Full-text

Transition-state optimization by the free energy gradient method: Application to aqueous-phase Menshutkin reaction between ammonia and methyl chloride

Chemical Physics Letters ◽

10.1016/s0009-2614(01)01131-9 ◽

2001 ◽

Vol 348 (3-4) ◽

pp. 350-356 ◽

Cited By ~ 51

Author(s):

Hajime Hirao ◽

Yukihiko Nagae ◽

Masataka Nagaoka

Keyword(s):

Free Energy ◽

Transition State ◽

Aqueous Phase ◽

Gradient Method ◽

Methyl Chloride ◽

Menshutkin Reaction ◽

Energy Gradient

Download Full-text

Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method

The Journal of Physical Chemistry B ◽

10.1021/jp304201b ◽

2012 ◽

Vol 116 (36) ◽

pp. 11247-11254 ◽

Cited By ~ 26

Author(s):

Herbert C. Georg ◽

Sylvio Canuto

Keyword(s):

Free Energy ◽

Electronic Properties ◽

Gradient Method ◽

Liquid Environment ◽

Energy Gradient

Download Full-text

Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-0962-4 ◽

2011 ◽

Vol 130 (2-3) ◽

pp. 215-226 ◽

Cited By ~ 26

Author(s):

Norio Takenaka ◽

Yukichi Kitamura ◽

Yoshiyuki Koyano ◽

Toshio Asada ◽

Masataka Nagaoka

Keyword(s):

Aqueous Solution ◽

Free Energy ◽

Ab Initio ◽

Frequency Analysis ◽

Vibrational Frequency ◽

Reaction Path ◽

Path Optimization ◽

Isomerization Process ◽

Energy Gradient

Download Full-text

Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent

Chemical Physics Letters ◽

10.1016/j.cplett.2007.02.018 ◽

2007 ◽

Vol 437 (1-3) ◽

pp. 159-163 ◽

Cited By ~ 15

Author(s):

Toshifumi Mori ◽

Shigeki Kato

Keyword(s):

Free Energy ◽

Gradient Method ◽

Grignard Reagent ◽

Energy Gradient

Download Full-text

Hydrated structure of ammonia–water molecule pair via the free energy gradient method: Realization of zero gradient and force balance on free energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.1610436 ◽

2003 ◽

Vol 119 (15) ◽

pp. 7972-7978 ◽

Cited By ~ 6

Author(s):

Yukihiko Nagae ◽

Yuki Oishi ◽

Norihiro Naruse ◽

Masataka Nagaoka

Keyword(s):

Free Energy ◽

Water Molecule ◽

Gradient Method ◽

Force Balance ◽

Ammonia Water ◽

Energy Gradient ◽

Energy Surfaces

Download Full-text

A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation

Journal of Computational Chemistry ◽

10.1002/jcc.20048 ◽

2004 ◽

Vol 25 (10) ◽

pp. 1227-1233 ◽

Cited By ~ 31

Author(s):

I. Fdez. Galván ◽

M. E. Martín ◽

M. A. Aguilar

Keyword(s):

Free Energy ◽

Gradient Method ◽

Saddle Points ◽

Mean Field ◽

Field Approximation ◽

New Method ◽

Mean Field Approximation ◽

Energy Gradient ◽

The Mean

Download Full-text

Microscopic Origin of Different Hydration Patterns of para-Nitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free-Energy Gradient Method

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b06439 ◽

2018 ◽

Vol 122 (39) ◽

pp. 9202-9209 ◽

Cited By ~ 2

Author(s):

Carlos Bistafa ◽

Yukichi Kitamura ◽

Masataka Nagaoka ◽

Sylvio Canuto

Keyword(s):

Free Energy ◽

Gradient Method ◽

Energy Gradient ◽

Microscopic Origin

Download Full-text

Free Energy Gradient Method and Its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution

Challenges and Advances in Computational Chemistry and Physics - Quantum Modeling of Complex Molecular Systems ◽

10.1007/978-3-319-21626-3_8 ◽

2015 ◽

pp. 219-252 ◽

Cited By ~ 3

Author(s):

Yukichi Kitamura ◽

Norio Takenaka ◽

Yoshiyuki Koyano ◽

Masataka Nagaoka

Keyword(s):

Free Energy ◽

Frequency Analysis ◽

Gradient Method ◽

Vibrational Frequency ◽

Energy Optimization ◽

Energy Gradient

Download Full-text