Takahashi H - Search Results

1

Role of the Photosystem II as an Environment in the Oxidation Free Energy of the Mn Cluster from S₁ to S₂.

Takahashi H, Suzuoka D, Sakuraba S, Morita A. Takahashi H, et al. J Phys Chem B. 2019 Aug 22;123(33):7081-7091. doi: 10.1021/acs.jpcb.9b03831. Epub 2019 Jul 19. J Phys Chem B. 2019. PMID: 31282160

2

Energetic origin of proton affinity to the air/water interface.

Takahashi H, Maruyama K, Karino Y, Morita A, Nakano M, Jungwirth P, Matubayasi N. Takahashi H, et al. J Phys Chem B. 2011 Apr 28;115(16):4745-51. doi: 10.1021/jp2015676. Epub 2011 Apr 4. J Phys Chem B. 2011. PMID: 21462940

3

Vibrational spectrum at a water surface: a hybrid quantum mechanics/molecular mechanics molecular dynamics approach.

Ishiyama T, Takahashi H, Morita A. Ishiyama T, et al. Among authors: takahashi h. J Phys Condens Matter. 2012 Mar 28;24(12):124107. doi: 10.1088/0953-8984/24/12/124107. Epub 2012 Mar 6. J Phys Condens Matter. 2012. PMID: 22395143

4

Simple and exact approach to the electronic polarization effect on the solvation free energy: formulation for quantum-mechanical/molecular-mechanical system and its applications to aqueous solutions.

Takahashi H, Omi A, Morita A, Matubayasi N. Takahashi H, et al. J Chem Phys. 2012 Jun 7;136(21):214503. doi: 10.1063/1.4722347. J Chem Phys. 2012. PMID: 22697554

5

Development of a methodology to compute solvation free energies on the basis of the theory of energy representation for solutions represented with a polarizable force field.

Suzuoka D, Takahashi H, Ishiyama T, Morita A. Suzuoka D, et al. Among authors: takahashi h. J Chem Phys. 2012 Dec 7;137(21):214503. doi: 10.1063/1.4769075. J Chem Phys. 2012. PMID: 23231247

6

Computation of the free energy due to electron density fluctuation of a solute in solution: a QM/MM method with perturbation approach combined with a theory of solutions.

Suzuoka D, Takahashi H, Morita A. Suzuoka D, et al. Among authors: takahashi h. J Chem Phys. 2014 Apr 7;140(13):134111. doi: 10.1063/1.4870037. J Chem Phys. 2014. PMID: 24712784

7

Origin of Vibrational Spectroscopic Response at Ice Surface.

Ishiyama T, Takahashi H, Morita A. Ishiyama T, et al. Among authors: takahashi h. J Phys Chem Lett. 2012 Oct 18;3(20):3001-6. doi: 10.1021/jz3012723. Epub 2012 Oct 4. J Phys Chem Lett. 2012. PMID: 26292241

8

Construction of exchange repulsion in terms of the wave functions at QM/MM boundary region.

Takahashi H, Umino S, Morita A. Takahashi H, et al. J Chem Phys. 2015 Aug 28;143(8):084104. doi: 10.1063/1.4928762. J Chem Phys. 2015. PMID: 26328815

9

Why is Benzene Soluble in Water? Role of OH/π Interaction in Solvation.

Takahashi H, Suzuoka D, Morita A. Takahashi H, et al. J Chem Theory Comput. 2015 Mar 10;11(3):1181-94. doi: 10.1021/ct501133u. J Chem Theory Comput. 2015. PMID: 26579767

10

Condensed phase QM/MM simulations utilizing the exchange core functions to describe exchange repulsions at the QM boundary region.

Umino S, Takahashi H, Morita A. Umino S, et al. Among authors: takahashi h. J Chem Phys. 2016 Aug 28;145(8):084107. doi: 10.1063/1.4961373. J Chem Phys. 2016. PMID: 27586904

In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion Eex between solute and solvent in the framework of the quantum mechanical (QM)/molecu …

In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core …

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