Shiga M - Search Results

1

Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes.

Pal A, Pal S, Verma S, Shiga M, Nair NN. Pal A, et al. Among authors: shiga m. J Comput Chem. 2021 Oct 30;42(28):1996-2003. doi: 10.1002/jcc.26727. Epub 2021 Aug 16. J Comput Chem. 2021. PMID: 34398461

2

Refined metadynamics through canonical sampling using time-invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions.

Kondo T, Sasaki T, Ruiz-Barragan S, Ribas-Ariño J, Shiga M. Kondo T, et al. Among authors: shiga m. J Comput Chem. 2021 Jan 30;42(3):156-165. doi: 10.1002/jcc.26443. Epub 2020 Oct 29. J Comput Chem. 2021. PMID: 33124054

3

The mechanism of sorbitol dehydration in hot acidic solutions.

Kondo T, Sasaki T, Shiga M. Kondo T, et al. Among authors: shiga m. J Comput Chem. 2021 Sep 30;42(25):1783-1791. doi: 10.1002/jcc.26710. Epub 2021 Jul 9. J Comput Chem. 2021. PMID: 34245044

4

Path integral Brownian chain molecular dynamics: A simple approximation of quantum vibrational dynamics.

Shiga M. Shiga M. J Comput Chem. 2022 Oct 15;43(27):1864-1879. doi: 10.1002/jcc.26989. Epub 2022 Sep 12. J Comput Chem. 2022. PMID: 36094104

5

Finding Free-Energy Landmarks of Chemical Reactions.

Shiga M, Tuckerman ME. Shiga M, et al. J Phys Chem Lett. 2018 Nov 1;9(21):6207-6214. doi: 10.1021/acs.jpclett.8b01958. Epub 2018 Oct 16. J Phys Chem Lett. 2018. PMID: 30286601

6

Understanding Competition of Polyalcohol Dehydration Reactions in Hot Water.

Chang YL, Sasaki T, Ribas-Ariño J, Machida M, Shiga M. Chang YL, et al. Among authors: shiga m. J Phys Chem B. 2019 Feb 21;123(7):1662-1671. doi: 10.1021/acs.jpcb.8b11615. Epub 2019 Feb 7. J Phys Chem B. 2019. PMID: 30676756

7

Reverse Stability of Oxyluciferin Isomers in Aqueous Solutions.

Noguchi Y, Hiyama M, Shiga M, Sugino O, Akiyama H. Noguchi Y, et al. Among authors: shiga m. J Phys Chem B. 2016 Sep 1;120(34):8776-83. doi: 10.1021/acs.jpcb.6b04963. Epub 2016 Aug 15. J Phys Chem B. 2016. PMID: 27479583

8

Nuclear quantum effects on autoionization of water isotopologs studied by ab initio path integral molecular dynamics.

Thomsen B, Shiga M. Thomsen B, et al. Among authors: shiga m. J Chem Phys. 2021 Feb 28;154(8):084117. doi: 10.1063/5.0040791. J Chem Phys. 2021. PMID: 33639728

9

The reaction mechanism of polyalcohol dehydration in hot pressurized water.

Ruiz-Barragan S, Ribas Ariño J, Shiga M. Ruiz-Barragan S, et al. Among authors: shiga m. Phys Chem Chem Phys. 2016 Nov 30;18(47):32438-32447. doi: 10.1039/c6cp05695d. Phys Chem Chem Phys. 2016. PMID: 27869267

10

Quantum Simulation Verifies the Stability of an 18-Coordinated Actinium-Helium Complex.

Ozama E, Adachi S, Takayanagi T, Shiga M. Ozama E, et al. Among authors: shiga m. Chemistry. 2018 Aug 27;24(48):12716-12721. doi: 10.1002/chem.201802554. Epub 2018 Jul 24. Chemistry. 2018. PMID: 29917284

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