Publications of Yuki Nagata @ MPIP

Yoshikazu Ito, Tatsuhiko Ohto, Daisuke Hojo, Mitsuru Wakisaka, Yuki Nagata, Chen Linghan, Hu Kailong, Masahiko Izumi, Jun-ichi Fujita, and Tadafumi Adschiri,
Cooperation between holey graphene and NiMo alloy for hydrogen evolution in an acidic electrolyte,
ACS Catalysis, 8, 3579–3586, 2018.

Jenee D. Cyran, Ellen H.H. Backus, Yuki Nagata, and Mischa Bonn,
(feature article) Structure from dynamics: Vibrational dynamics of interfacial water as probe of aqueous heterogeneity,
J. Phys. Chem. B, accepted.

Ellen H.G. Backus, Jenee D. Cyran, Maksim Grechko, Yuki Nagata, and Mischa Bonn
Time-resolved sum frequency generation spectroscopy: A quantitative comparison between intensity and phase-resolved spectroscopy,
J. Phys. Chem. A, 122, 2401-2410, 2018.

Lisa B. Dreier, Yuki Nagata, Helmut Lutz, Grazia Gonella, Johannes Hunger, Ellen H. G. Backus, and Mischa Bonn,
"Saturation of charge-induced water alignment at model membrane surfaces",
Sci. Adv., 4, eaap7415, 2018.

Maksim Grechko, Taisuke Hasegawa, Francesco D'Angelo, Hironobu Ito, Dmitry Turchinovich, Yuki Nagata, and Mischa Bonn,
"Coupling between intra- and intermolecular motions in liquid water revealed by two-dimensional terahertz-infrared-visible spectroscopy",
Nature. Comm., 9, 885, 2018.

Fujie Tang, Tatsuhiko Ohto, Taisuke Hasegawa, Wenjun Xie, Limei Xu, Mischa Bonn, and Yuki Nagata,
"Definition of free O-H groups of water at the water-air interface",
J. Chem. Theory Comput., 14, 357-364, 2018.


submitted & in preparation


Wilbert J. Smit, Fujie Tang, Alejandra Sanchez, Ellen H. G. Backus, Limei Xu, Taisuke Hasegawa, Mischa Bonn, Huib Bakker, and Yuki Nagata
"Excess hydrogen bond at the ice-vapor interface around 200 K",
Phys. Rev. Lett., 119, 133003, 2017.

Jonggu Jeon, Cho-Shuen Hsieh, Yuki Nagata, Mischa Bonn, and Minhaeng Cho
"Hydrogen bonding and vibrational energy relaxation of interfacial water: A full DFT molecular dynamics simulation",
J. Chem. Phys., 147, 044707, 2017.

Wilbert J. Smit, Fujie Tang, Yuki Nagata, Alejandra Sanchez, Taisuke Hasegawa, Ellen H. G. Backus, Mischa Bonn, and Huib Bakker
"Observation and identifcation of a new OH stretch vibrational band at the surface of ice",
J. Phys. Chem. Lett., 8, 3656-3660, 2017.

Natalia M. Sabanes, Tatsuhiko Ohto, Denis Andrienko, Yuki Nagata, and Katrin F. Domke
"Electrochemical TERS elucidates potential-induced molecular reorientation of adenine/Au(111)",
Angew. Chem. In. Ed., 56, 9796-9801, 2017.
(highlighted as VIP paper)

Yuki Nagata, Ellen H.G. Backus, and Mischa Bonn
"Dynamics of water molecules at the water/air interface",
Encyclopedia of Interfacial Chemistry: Surface Science and Eleectrochemistry, in press.

Saman Hosseinpour, Fujie Tang, Fenglong Wang, Ruth A. Livingstone, Simon J. Schlegel, Tatsuhiko Ohto, Mischa Bonn, Yuki Nagata, and Ellen H.G. Backus,
"Chemisorbed and physisorbed water at the TiO2/water interface",
J. Phys. Chem. Lett., 8, 2195-2199, 2017.

Hai Wang, Hao Lu, Yuki Nagata, Mischa Bonn, and Enrique Canovas,
"Dipolar molecular capping in quantum dot-sensitized oxides: Fermi level pinning precludes tuning donor-acceptor energetics",
ACS Nano, 11, 4760-4767, 2017.

Tatsuhiko Ohto, Johannes Hunger, Ellen H. G. Backus, Wataru Mizukami, Mischa Bonn, and Yuki Nagata,
"Trimethylamin-N-oxide: Hydration structure, surface activity, and biological function viewed by vibrational spectroscopies and molecular dynamics simulations",
Phys. Chem. Chem. Phys., 19, 6909-6920, 2017.
(selected as inside front cover art article Phys. Chem. Chem. Phys., 19, 6892, 2017.)

Fujie Tang, Tatsuhiko Ohto, Taisuke Hasegawa, Mischa Bonn, and Yuki Nagata,
++ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquid at their interfaces",
Phys. Chem. Chem. Phys., 19, 2850-2856, 2017.

M. Alejandra Sanchez, Tanja Kling, Tatsuya Ishiyama, Marc-Jan van Zadel, Patrick J. Bisson, Markus Mezger, Mara Nikola Jochum, Wilbert J. Smit, Huib J. Bakker, Mary Jane Shultz, Akihiro Morita, Davide Donadio, Yuki Nagata, Mischa Bonn, and Ellen H. G. Backus,
"Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice",
Proc. Natl. Acad. Sci. U. S. A., 114, 227-232, 2017.

Jan Schaefer, Ellen H. G. Backus, Yuki Nagata, and Mischa Bonn,
"Both inter- and intra-molecular coupling of O-H groups determine the vibrational response of the water/air interface",
J. Phys. Chem. Lett., 7, 4591-4595, 2016.

Remi Khatib, Taisuke Hasegawa, Marialore Sulpizi, Ellen H. G. Backus, Mischa Bonn, and Yuki Nagata,
"Molecular dynamics simulations of SFG librational modes spectra of water at the water-air interface",
J. Phys. Chem. C, 120, 18665-18673, 2016.

Tatsuhiko Ohto, Ellen H. G. Backus, Wataru Mizukami, Johannes Hunger, Mischa Bonn, and Yuki Nagata,
"Unveiling the amphiphilic nature of TMAO by vibrational sum frequency generation spectroscopy",
J. Phys. Chem. C, 120, 17435-17443, 2016.

Kota Usui, Yuki Nagata, Johannes Hunger, Mischa Bonn, and Marialore Sulpizi,
"A new force field including charge directionality for TMAO in aqueous solution",
J. Chem. Phys., 145, 064103, 2016.

Yuki Nagata, Tatsuhiko Ohto, Mischa Bonn, and Thomas D. Kuehne,
"Surface tension of ab initio liquid water at the water-air interface",
J. Chem. Phys., 144, 204705, 2016.

Yuki Nagata, Tatsuhiko Ohto, Ellen H. G. Backus, and Mischa Bonn,
(feature article)"Molecular modeling of water interfaces: From molecular spectroscopy to thermodynamics",
J. Phys. Chem. B, 120, 3785-3796, 2016.
(selected as cover art article)
(selected as ACS Editor's Choice article)
(selected as JPC Highlight article)
(Top 20 Most Downloaded JPCB article (June 2016))

Fivos Perakis, Luigi De Marco, Andrey Shalit, Fujie Tang, Zachary R. Kann, Thomas D. Kuehne, Renato Torre, Mischa Bonn, and Yuki Nagata,
"Vibrational spectroscopy and dynamics of water",
Chem. Rev., 116, 7590-7607, 2016.

Ravindra Pandey, Kota Usui, Ruth Livingstone, Sean A. Fischer, Jim Pfaendtner, Ellen H. G. Backus, Yuki Nagata, Janine Froehlich-Nowoisky, Lars Schmueser, Sergio Mauri, Jan F. Scheel, Daniel A. Knopf, Ulrich Poeschl, Mischa Bonn, and Tobias Weidner,
"Ice nucleating bacteria control order and dynamics of interfacial water",
Sci. Adv., 2, e1501630, 2016.

Odile Carrier, Ellen H. G. Backus, Noushin Shahidzadeh, Johannes Franz, Manfred Wagner, Yuki Nagata, Mischa Bonn, and Daniel Bonn,
"Oppositely charged ions at water-air and water-oil interfaces: Contrasting the molecular picture with thermodynamics",
J. Phys. Chem. Lett., 7, 825-830, 2016.

Yuki Nagata, Kota Usui, and Mischa Bonn,
"Molecular mechanism of water evaporation",
Phys. Rev. Lett., 115, 236102, 2015.
(selected as Editor's Suggestion)
(highlighted by Phys. Rev. Focus)

Ruth A. Livingston, Yuki Nagata, Mischa Bonn, and Ellen H. G. Backus,
"Two types of water at the water-surfactant interface revealed by time resolved vibrational spectroscopy",
J. Am. Chem. Soc., 137, 14912-14919, 2015.

Tatsuhiko Ohto, Ellen H. G. Backus, Cho-Shuen Hsieh, Marialore Sulpizi, Mischa Bonn, and Yuki Nagata,
"Lipid carbonyl groups terminate the hydrogen-bond network of membrane-bound water",
J. Phys. Chem. Lett., 6, 4499-4503, 2015.

Heejae Kim, Erli Sugiono, Yuki Nagata, Manfred Wagner, Mischa Bonn, Magnus Reuping, and Johannes Hunger,
"The role of ion-pairs in Bronsted acid catalysis",
ACS Catalysis, 5, 6630-6633, 2015.

Yuki Nagata, Taisuke Hasegawa, Ellen H. G. Backus, Kota Usui, Seiji Yoshimune, Tatsuhiko Ohto, and Mischa Bonn,
"The surface roughness, but not the water molecular orientation varies with temperature at the water-air interface",
Phys. Chem. Chem. Phys., 17, 23559-23564, 2015.

Sietse T. van der Post, Cho-Shuen Hsieh, Masanari Okuno, Yuki Nagata, Huib J. Bakker, Mischa Bonn, and Johannes Hunger,
"Strong frequency dependence of vibrational relaxation in bulk and surface water reveals sub-picosecond structural heterogeneity",
Nat. Comm., 6, 8384, 2015.

Kota Usui, Johannes Hunger, Marialore Sulpizi, Tatsuhiko Ohto, Mischa Bonn, and Yuki Nagata,
"Ab initio liquid water dynamics in aqueous TMAO solution",
J. Phys. Chem. B, 119, 10597-10606, 2015.
(selected as cover art article)

Yuki Nagata, Seiji Yoshimune, Cho-Shuen Hsieh, Johannes Hunger, and Mischa Bonn,
"Ultrafast vibrational dynamics of water disentangled by reverse non-equilibrium ab initio molecular dynamics simulations",
Phys. Rev. X, 5, 021002, 2015.

Mischa Bonn, Yuki Nagata, and Ellen H. G. Backus,
"Molecular structure and dynamics of water at the water-air interface studied with surface-specific vibrational spectroscopy",
Amgew. Chem. In. Ed., 54, 5560-5576, 2015.

Zhijun Pan, Tianmin Wu, Tan Jin, Yong Liu, Yuki Nagata, Ruiting Zhang, and Wei Zhuang,
"Low frequency 2D Raman-THz spectroscopy of ionic solution: A simulation study",
J. Chem. Phys., 142, 212419, 2015.

Cho-Shuen Hsieh, Masanari Okuno, Johannes Hunger, Ellen H. G. Backus, Yuki Nagata, and Mischa Bonn,
"Aqueous heterogeneity at the air/water interface revealed by 2D-PS-SFG spectroscopy",
Amgew. Chem. In. Ed., 53 8146-8149, 2014.
(highlighted as VIP paper)

Tatsuhiko Ohto, Ankur Mishra, Seiji Yoshimune, Hisao Nakamura, Mischa Bonn, and Yuki Nagata,
(invited)"Influence of surface polarity on water dynamics at the water/rutile TiO2(110) interface",
J. Phys. Cond. Matt., 26 244102, 2014.

Taichi Ikeda, Yuki Nagata, Yijun Zheng, Dian Liu, Hans-Juergen Butt, and Masahiko Shimoda,
"Electrochemically-durable thiophene alkanethiol self-assembled monolayers",
Langmuir, 30, 1536-1543, 2014.

Cho-Shuen Hsieh, R. Kramer Campen, Masanari Okuno, Ellen H. G. Backus, Yuki Nagata, and Mischa Bonn,
"Mechanism of vibrational energy dissipation of free OH groups at the air-water interface",
Proc. Natl. Acad. Sci. U. S. A., 110, 18780-18785, 2013.

Yuki Nagata, Cho-Shuen Hsieh, Taisuke Hasegawa, Judith Voll, Ellen H. G. Backus, and Mischa Bonn,
"Water bending mode at the water-vapor interface probed by sum-frequency generation spectroscopy: A combined molecular dynamics simulation and experimental study",
J. Phys. Chem. Lett., 4, 1872-1877, 2013.

Yuki Nagata, Ruben E. Pool, Ellen H.G. Backus, and Mischa Bonn,
"Nuclear quantum effects affect bond orientation of water at the water-vapor interface",
Phys. Rev. Lett., 109, 226101, 2012.
(highlighted by Physics - spotlightling exceptional research)

Andreas Fuchs, Thomas Steinbrecher, Mario S. Mommer, Yuki Nagata, Marcus Elstner, and Christian Lennartz,
"Molecular origin of differences in hole and electron mobility in amorphous Alq3 - A multiscale simulation study",
Phys. Chem. Chem. Phys., 14, 4259-4270, 2012.


Publications of Group Member @ MPIP

Yijun Zheng, Tatsuhiko Ohto, Dian Liu, Hans-Juergen Butt, and Taichi Ikeda
"Optical and redox properties of phenyl-capped cyclohexa[c]-oligothiophenes",
Synthetic Metals, 181, 1-9, 2013.


Publications of Yuki Nagata @ UCI / BASF / Kyoto

Shaul Mukamel and Yuki Nagata,
"Quantum field, interference, and entanglement effects in nonlinear optical spectroscopy",
Procedia Chem., 3, 132-151, 2011.

Yuki Nagata and Shaul Mukamel,
"Spectral Diffusion at the Water/Lipid Interface Revealed by Two-Dimensional Fourth-Order Optical Spectroscopy: A Classical Simulation Study",
J. Am. Chem. Soc., 133, 3276-3279, 2011.

Benoit Palmieri, Yuki Nagata, and Shaul Mukamel,
"Phase-space algorithm for simulating quantum nonlinear response functions of bosons using stochastic classical trajectories",
Phys. Rev. E, 82, 046706, 2010.

Yuki Nagata and Shaul Mukamel,
"Vibrational Sum-Frequency Generation Spectroscopy at the Water/Lipid Interface: Molecular Dynamics Simulation Study",
J. Am. Chem. Soc., 132, 6434-6442, 2010.

Yuki Nagata,
"Polarizable atomistic calculation of site energy disorder in amorphous Alq3",
Chemphyschem, 11, 474-479, 2010.

Yuki Nagata and Christian Lennartz,
"Atomistic simulation on charge mobility of amorphous tris(8-hydroxyquinoline) aluminum (Alq3): origin of Poole-Frenkel-type behavior",
J. Chem. Phys., 129, 034709, 2008.

Yuki Nagata and Yoshitaka Tanimura,
"Two-dimensional infrared surface spectroscopy for CO on Cu(100): Detection of intermolecular coupling of adsorbates",
J. Chem. Phys., 126, 204703, 2007.

Yuki Nagata, Taisuke Hasegawa, and Yoshitaka Tanimura,
"Analyzing atomic liquids and solids by means of two-dimensional Raman spectra in frequency domain",
J. Chem. Phys., 124, 194504, 2006.

Yuki Nagata and Yoshitaka Tanimura,
"Two-dimensional Raman spectra of atomic solids and liquids",
J. Chem. Phys., 124, 024508, 2006.

Yuki Nagata and Koichi Yamashita,
"Theoretical study on molecular excitation using chirped pulses in the condensed phase",
Chem. Phys. Lett., 364, 144-151, 2002.