Wataru Mizukami
Wataru Mizukami
Adresse e-mail validée de qiqb.otri.osaka-u.ac.jp
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Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications
T Yanai, Y Kurashige, W Mizukami, J Chalupský, TN Lan, M Saitow
International Journal of Quantum Chemistry 115 (5), 283-299, 2015
1152015
More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory
W Mizukami, Y Kurashige, T Yanai
Journal of chemical theory and computation 9 (1), 401-407, 2013
1032013
Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations
W Mizukami, Y Kurashige, T Yanai
The Journal of Chemical Physics 133 (9), 091101, 2010
342010
Molecular geometry of OC⋅⋅⋅AgI determined by broadband rotational spectroscopy and ab initio calculations
SL Stephens, W Mizukami, DP Tew, NR Walker, AC Legon
The Journal of chemical physics 136 (6), 064306, 2012
302012
Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations
T Ohto, J Hunger, EHG Backus, W Mizukami, M Bonn, Y Nagata
Physical Chemistry Chemical Physics 19 (10), 6909-6920, 2017
272017
Unveiling the amphiphilic nature of TMAO by vibrational sum frequency generation spectroscopy
T Ohto, EHG Backus, W Mizukami, J Hunger, M Bonn, Y Nagata
The Journal of Physical Chemistry C 120 (31), 17435-17443, 2016
262016
Changes in the Geometries of C2H2 and C2H4 on Coordination to CuCl Revealed by Broadband Rotational Spectroscopy and ab-Initio Calculations
SL Stephens, DM Bittner, VA Mikhailov, W Mizukami, DP Tew, NR Walker, ...
Inorganic chemistry 53 (19), 10722-10730, 2014
262014
Relativistic internally contracted multireference electron correlation methods
T Shiozaki, W Mizukami
Journal of chemical theory and computation 11 (10), 4733-4739, 2015
252015
A second-order multi-reference perturbation method for molecular vibrations
W Mizukami, DP Tew
The Journal of chemical physics 139 (19), 194108, 2013
242013
Distortion of ethyne on formation of a π complex with silver chloride: C2H2⋯Ag–Cl characterised by rotational spectroscopy and ab initio calculations
SL Stephens, W Mizukami, DP Tew, NR Walker, AC Legon
The Journal of Chemical Physics 137 (17), 174302, 2012
242012
A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression
W Mizukami, S Habershon, DP Tew
The Journal of chemical physics 141 (14), 144310, 2014
212014
Ab initio study of the excited singlet states of all-trans -diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck …
W Mizukami, Y Kurashige, M Ehara, T Yanai, T Itoh
The Journal of chemical physics 131 (17), 174313, 2009
212009
H2S⋯ Ag–I synthesized by a laser-ablation method and identified by its rotational spectrum
SZ Riaz, SL Stephens, W Mizukami, DP Tew, NR Walker, AC Legon
Chemical Physics Letters 531, 1-5, 2012
192012
Mechanisms for two-step proton transfer reactions in the outward-facing form of MATE transporter
W Nishima, W Mizukami, Y Tanaka, R Ishitani, O Nureki, Y Sugita
Biophysical journal 110 (6), 1346-1354, 2016
162016
Large hydrogen-bond mismatch between TMAO and urea promotes their hydrophobic association
WJ Xie, S Cha, T Ohto, W Mizukami, Y Mao, M Wagner, M Bonn, J Hunger, ...
Chem 4 (11), 2615-2627, 2018
152018
Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface
DP Tew, W Mizukami
The Journal of Physical Chemistry A 120 (49), 9815-9828, 2016
152016
The halogen bond between ethene and a simple perfluoroiodoalkane: C2H4⋯ ICF3 identified by broadband rotational spectroscopy
SL Stephens, W Mizukami, DP Tew, NR Walker, AC Legon
Journal of Molecular Spectroscopy 280, 47-53, 2012
152012
Theory of analytical energy derivatives for the variational quantum eigensolver
K Mitarai, YO Nakagawa, W Mizukami
Physical Review Research 2 (1), 013129, 2020
132020
Distortion of ethyne on coordination to silver acetylide, C2H2⋅⋅⋅AgCCH, characterised by broadband rotational spectroscopy and ab initio calculations
SL Stephens, DP Zaleski, W Mizukami, DP Tew, NR Walker, AC Legon
The Journal of Chemical Physics 140 (12), 124310, 2014
112014
Rational method of monitoring molecular transformations on metal-oxide nanowire surfaces
C Wang, T Hosomi, K Nagashima, T Takahashi, G Zhang, M Kanai, ...
Nano letters 19 (4), 2443-2449, 2019
82019
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