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Items: 1 to 20 of 99

1.

Roles of silver nanoclusters in surface-enhanced Raman spectroscopy.

Tsuneda T, Iwasa T, Taketsugu T.

J Chem Phys. 2019 Sep 7;151(9):094102. doi: 10.1063/1.5111944.

PMID:
31492069
2.

Low-Lying Excited States of hqxcH and Zn-hqxc Complex: Toward Understanding Intramolecular Proton Transfer Emission.

Ebina M, Kondo Y, Iwasa T, Taketsugu T.

Inorg Chem. 2019 Apr 1;58(7):4686-4698. doi: 10.1021/acs.inorgchem.9b00410. Epub 2019 Mar 12.

PMID:
30860367
3.

Quantum-to-Classical Transition of Proton Transfer in Potential-Induced Dioxygen Reduction.

Sakaushi K, Lyalin A, Taketsugu T, Uosaki K.

Phys Rev Lett. 2018 Dec 7;121(23):236001. doi: 10.1103/PhysRevLett.121.236001.

PMID:
30576195
4.

Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13.

Iwasa T, Sato T, Takagi M, Gao M, Lyalin A, Kobayashi M, Shimizu KI, Maeda S, Taketsugu T.

J Phys Chem A. 2019 Jan 10;123(1):210-217. doi: 10.1021/acs.jpca.8b08868. Epub 2018 Dec 24.

PMID:
30540470
5.
6.

First Principles Calculations Toward Understanding SERS of 2,2'-Bipyridyl Adsorbed on Au, Ag, and Au-Ag Nanoalloy.

Takenaka M, Hashimoto Y, Iwasa T, Taketsugu T, Seniutinas G, Balčytis A, Juodkazis S, Nishijima Y.

J Comput Chem. 2019 Mar 30;40(8):925-932. doi: 10.1002/jcc.25603. Epub 2018 Oct 3.

PMID:
30368857
7.

Theoretical investigations on hydrogen peroxide decomposition in aquo.

Tsuneda T, Taketsugu T.

Phys Chem Chem Phys. 2018 Oct 3;20(38):24992-24999. doi: 10.1039/c8cp04299c.

PMID:
30239545
8.

Spiral Eu(iii) coordination polymers with circularly polarized luminescence.

Hasegawa Y, Miura Y, Kitagawa Y, Wada S, Nakanishi T, Fushimi K, Seki T, Ito H, Iwasa T, Taketsugu T, Gon M, Tanaka K, Chujo Y, Hattori S, Karasawa M, Ishii K.

Chem Commun (Camb). 2018 Sep 20;54(76):10695-10697. doi: 10.1039/c8cc05147j.

PMID:
30182117
9.

Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling.

Tsutsumi T, Ono Y, Arai Z, Taketsugu T.

J Chem Theory Comput. 2018 Aug 14;14(8):4263-4270. doi: 10.1021/acs.jctc.8b00176. Epub 2018 Jul 27.

PMID:
30001128
11.

Different photoisomerization routes found in the structural isomers of hydroxy methylcinnamate.

Kinoshita SN, Miyazaki Y, Sumida M, Onitsuka Y, Kohguchi H, Inokuchi Y, Akai N, Shiraogawa T, Ehara M, Yamazaki K, Harabuchi Y, Maeda S, Taketsugu T, Ebata T.

Phys Chem Chem Phys. 2018 Jul 4;20(26):17583-17598. doi: 10.1039/c8cp00414e.

PMID:
29693100
12.

Automated error control in divide-and-conquer self-consistent field calculations.

Kobayashi M, Fujimori T, Taketsugu T.

J Comput Chem. 2018 Jun 5;39(15):909-916. doi: 10.1002/jcc.25174. Epub 2018 Feb 5.

13.

All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects.

Kondo Y, Kobayashi M, Akama T, Noro T, Taketsugu T.

J Comput Chem. 2018 Jun 15;39(16):964-972. doi: 10.1002/jcc.25171. Epub 2018 Jan 30.

14.

Analyses of trajectory on-the-fly based on the global reaction route map.

Tsutsumi T, Harabuchi Y, Ono Y, Maeda S, Taketsugu T.

Phys Chem Chem Phys. 2018 Jan 17;20(3):1364-1372. doi: 10.1039/c7cp06528k.

15.

Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix.

Ono Y, Yagi K, Takayanagi T, Taketsugu T.

Phys Chem Chem Phys. 2018 Jan 31;20(5):3296-3302. doi: 10.1039/c7cp06713e.

16.

Optical readout of hydrogen storage in films of Au and Pd.

Nishijima Y, Shimizu S, Kurihara K, Hashimoto Y, Takahashi H, Balčytis A, Seniutinas G, Okazaki S, Juodkazytė J, Iwasa T, Taketsugu T, Tominaga Y, Juodkazis S.

Opt Express. 2017 Oct 2;25(20):24081-24092. doi: 10.1364/OE.25.024081.

PMID:
29041355
17.

Exploring the full catalytic cycle of rhodium(i)-BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation.

Yoshimura T, Maeda S, Taketsugu T, Sawamura M, Morokuma K, Mori S.

Chem Sci. 2017 Jun 1;8(6):4475-4488. doi: 10.1039/c7sc00401j. Epub 2017 May 3.

18.

Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum model.

Yu XF, Yamazaki S, Taketsugu T.

Phys Chem Chem Phys. 2017 Aug 30;19(34):23289-23301. doi: 10.1039/c7cp04942k.

19.

Excess charge driven dissociative hydrogen adsorption on Ti2O4.

Song X, Fagiani MR, Debnath S, Gao M, Maeda S, Taketsugu T, Gewinner S, Schöllkopf W, Asmis KR, Lyalin A.

Phys Chem Chem Phys. 2017 Aug 30;19(34):23154-23161. doi: 10.1039/c7cp03798h.

PMID:
28820203
20.

An autocatalytic cycle in autoxidation of triethylborane.

Uematsu R, Saka C, Sumiya Y, Ichino T, Taketsugu T, Maeda S.

Chem Commun (Camb). 2017 Jun 29;53(53):7302-7305. doi: 10.1039/c7cc02541f.

PMID:
28474018

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