Density matrix renormalization group for *ab initio* Calculations and associated dynamic correlation methods: A review of theory and applicationsT Yanai, Y Kurashige, W Mizukami, J Chalupský, TN Lan, M Saitow International Journal of Quantum Chemistry 115 (5), 283-299, 2015 | 96 | 2015 |

More ƒÎ Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by *Ab Initio* DMRG TheoryW Mizukami, Y Kurashige, T Yanai Journal of chemical theory and computation 9 (1), 401-407, 2012 | 92 | 2012 |

Communication: Novel quantum states of electron spins in polycarbenes from *ab initio* density matrix renormalization group calculationsW Mizukami, Y Kurashige, T Yanai The Journal of chemical physics 133 (9), 091101, 2010 | 32 | 2010 |

Molecular geometry of OC⋅⋅⋅AgI determined by broadband rotational spectroscopy and *ab initio* calculationsSL Stephens, W Mizukami, DP Tew, NR Walker, AC Legon The Journal of chemical physics 136 (6), 064306, 2012 | 27 | 2012 |

A second-order multi-reference perturbation method for molecular vibrations W Mizukami, DP Tew The Journal of chemical physics 139 (19), 194108, 2013 | 23 | 2013 |

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 | 22 | 2016 |

Changes in the Geometries of C_{2}H_{2} and C_{2}H_{4} on Coordination to CuCl Revealed by Broadband Rotational Spectroscopy and ab-Initio CalculationsSL Stephens, DM Bittner, VA Mikhailov, W Mizukami, DP Tew, NR Walker, ... Inorganic chemistry 53 (19), 10722-10730, 2014 | 22 | 2014 |

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 | 21 | 2017 |

Distortion of ethyne on formation of a *ƒÎ* complex with silver chloride: C_{2}H_{2}⋯Ag–Cl characterised by rotational spectroscopy and *ab initio* calculationsSL Stephens, W Mizukami, DP Tew, NR Walker, AC Legon The Journal of chemical physics 137 (17), 174302, 2012 | 21 | 2012 |

Relativistic internally contracted multireference electron correlation methods T Shiozaki, W Mizukami Journal of chemical theory and computation 11 (10), 4733-4739, 2015 | 20 | 2015 |

*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 cW Mizukami, Y Kurashige, M Ehara, T Yanai, T Itoh The Journal of chemical physics 131 (17), 174313, 2009 | 20 | 2009 |

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 | 17 | 2014 |

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 | 16 | 2012 |

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 | 14 | 2012 |

Ab Initio Vibrational Spectroscopy of *cis*- and *trans*-Formic Acid from a Global Potential Energy SurfaceDP Tew, W Mizukami The Journal of Physical Chemistry A 120 (49), 9815-9828, 2016 | 12 | 2016 |

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 | 11 | 2016 |

Distortion of ethyne on coordination to silver acetylide, C_{2}H_{2}⋅⋅⋅AgCCH, characterised by broadband rotational spectroscopy and *ab initio* calculationsSL Stephens, DP Zaleski, W Mizukami, DP Tew, NR Walker, AC Legon The Journal of chemical physics 140 (12), 124310, 2014 | 9 | 2014 |

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 | 7 | 2018 |

A dual-level approach to four-component relativistic density-functional theory W Mizukami, T Nakajima, K Hirao, T Yanai Chemical Physics Letters 508 (1-3), 177-181, 2011 | 5 | 2011 |

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 | 3 | 2019 |