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October 2022

Quantum Chemistry

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Autonomous (AI-driven) materials science 

Martin L. Green, Benji Maruyama, and Joshua Schrier

Applied Physics Reviews 9, 030401 (2022)

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The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks   

Davood Dar, Lionel Lacombe, and Neepa T. Maitra

Chem. Phys. Rev. 3, 031307 (2022)

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Variability of band alignment between WS2 and SiO2: Intrinsic versus extrinsic contributions   

Gilles Delie, Peter M. Litwin, Gaby C. Abad, Stephen J. McDonnell, Daniele Chiappe, and Valeri V. Afanasiev

Journal of Vacuum Science & Technology A 40, 062201 (2022)

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Effects of frequency and pulse width on electron density, hydrogen peroxide generation, and perfluorooctanoic acid mineralization in a nanosecond pulsed discharge gas-liquid plasma reactor 

Radha Krishna Murthy Bulusu, Shurik Yatom, Christopher W. Patterson, Robert J. Wandell, and Bruce R. Locke

Journal of Vacuum Science & Technology A 40, 063001 (2022)

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Ionization balance of non-LTE plasmas from an average-atom collisional-radiative model   

A. A. Ovechkin, P. A. Loboda, A. S. Korolev, S. V. Kolchugin, I. Yu. Vichev, A. D. Solomyannaya, D. A. Kim, and A. S. Grushin

Matter and Radiation at Extremes 7, 064401 (2022)

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Coupled-cluster method for nucleonic matter using GPU tensor cores 

S. Mishev, and M. Savova

AIP Conference Proceedings 2522, 090007 (2022)

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Intrinsically enhanced anomalous Hall conductivity and Hall angle in Sb-doped magnetic Weyl semimetal Co3Sn2S2   

Jianlei Shen, Shen Zhang, Tingting Liang, Jing Wang, Qingqi Zeng, Yibo Wang, Hongxiang Wei, Enke Liu, and Xiaohong Xu

APL Materials 10, 090705 (2022)

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ν = 0 quantum Hall state in a cadmium arsenide thin film   

Binghao Guo, Alexander C. Lygo, Xi Dai, and Susanne Stemmer

APL Materials 10, 091116 (2022)

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Semi-metallic SrIrO3 films using solid-source metal-organic molecular beam epitaxy   

Rashmi Choudhary, Sreejith Nair, Zhifei Yang, Dooyong Lee, and Bharat Jalan

APL Materials 10, 091118 (2022)

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Supercritical transition mechanism of immiscible ethanol/hexadecane droplets   

Zhanyuan Wang, Wanhui Zhao, Lei Zhou, Gequn Shu, and Haiqiao Wei

Physics of Fluids 34, 092013 (2022)

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Influence of the properties of the plate surface on the oscillations of the cramped drop 

Marina A. Pyankova, and Aleksey A. Alabuzhev

Physics of Fluids 34, 092015 (2022)

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Diffusio-osmosis of oil–CO2 mixture in inorganic nanopores 

Hongwei Zhang, Do Yoon Moh, Shihao Wang, and Rui Qiao

Physics of Fluids 34, 092017 (2022)

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Dynamical response and vibrational resonance of a tri-stable energy harvester interfaced with a standard rectifier circuit 

Tingting Zhang, Yanfei Jin, Yong Xu, and Xiaole Yue

Chaos 32, 093150 (2022)

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Use of a Mylar filter to eliminate vacuum ultraviolet pulse pileup in low-energy x-ray measurements 

C. A. Galea, C. P. S. Swanson, S. A. Cohen, and S. J. Thomas

Review of Scientific Instruments 93, 093531 (2022)

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Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films     

Md. Abdul Momin, Meherun Nesa, Monir Uzzaman, Abhijit Majumdar, and A. H. Bhuiyan

AIP Advances 12, 095027 (2022)

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Efficient same-dimensional implicit time advancement parallel scheme and optimization methods for the iteration parameters using a graphics-processing unit 

Bohao Zhou, Xudong Huang, Dianfang Bi, Ke Zhang, and Ming Zhou

Physics of Fluids 34, 097122 (2022)

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Numerical simulation of the diffusion instability of the oregonator 

L. Prokudina

AIP Conference Proceedings 2522, 100010 (2022)

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A molecular dynamics study of dislocation-interface boundary interactions in lath martensite 

I. Katzarov, N. Ilieva, and B. Yanachkov

AIP Conference Proceedings 2522, 110007 (2022)

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Chemical design by artificial intelligence 

Daniel H. Ess, Kim E. Jelfs, and Heather J. Kulik

J. Chem. Phys. 157, 120401 (2022)

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Computing chemical potentials of solutions from structure factors   

Bingqing Cheng

J. Chem. Phys. 157, 121101 (2022)

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Communication: Electronic transition of the l–C6+ cation at 417 nm 

Jason E. Colley, Dylan S. Orr, and Michael A. Duncan

J. Chem. Phys. 157, 121102 (2022)

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Angle-resolved high-order harmonics in wurtzite-type ZnO 

Wenkai Li, Zhe Liu, Beijie Shao, Junyu Qian, Yanyan Li, Yujie Peng, and Yuxin Leng

Journal of Applied Physics 132, 123102 (2022)

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Development of efficient computational analysis of difference infrared and Raman spectroscopies 

Tomonori Hirano, Naoya Yazawa, Lin Wang, and Akihiro Morita

J. Chem. Phys. 157, 124105 (2022)

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A new framework for frequency-dependent polarizable force fields 

YingXing Cheng, and Toon Verstraelen

J. Chem. Phys. 157, 124106 (2022)

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A robust and memory-efficient transition state search method for complex energy landscapes   

Samuel J. Avis, Jack R. Panter, and Halim Kusumaatmaja

J. Chem. Phys. 157, 124107 (2022)

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Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study 

Arghya Ghosh, Subrata Jana, Tomáš Rauch, Fabien Tran, Miguel A. L. Marques, Silvana Botti, Lucian A. Constantin, Manish K. Niranjan, and Prasanjit Samal

J. Chem. Phys. 157, 124108 (2022)

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Multilevel simulation of hard-sphere mixtures   

Paul B. Rohrbach, Hideki Kobayashi, Robert Scheichl, Nigel B. Wilding, and Robert L. Jack

J. Chem. Phys. 157, 124109 (2022)

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Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators   

Andreas Köhn, and Jeppe Olsen

J. Chem. Phys. 157, 124110 (2022)

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Importance-sampling FCIQMC: Solving weak sign-problem systems   

Niklas Liebermann, Khaldoon Ghanem, and Ali Alavi

J. Chem. Phys. 157, 124111 (2022)

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Ultraviolet photodissociation of Mg+–NO complex: Ion imaging of a reaction branching in the excited states 

Yuri Ito, Yuji Nakashima, Kenichi Okutsu, Motoyoshi Nakano, and Fuminori Misaizu

J. Chem. Phys. 157, 124304 (2022)

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A variational model for the hyperfine resolved spectrum of VO in its ground electronic state   

Qianwei Qu, Sergei N. Yurchenko, and Jonathan Tennyson

J. Chem. Phys. 157, 124305 (2022)

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Single atom precise, ultrafast, and universal emulation of biological synapses using atomically thin vertical heterostructures 

Aykut Turfanda, and Hilmi Ünlü

Journal of Applied Physics 132, 124306 (2022)

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Ground state spectroscopy and photochemistry of HAlOH 

Tarek Trabelsi, and Joseph S. Francisco

J. Chem. Phys. 157, 124307 (2022)

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Anomalous properties in the potential energy landscape of a monatomic liquid across the liquid–gas and liquid–liquid phase transitions 

Yang Zhou, Gustavo E. Lopez, and Nicolas Giovambattista

J. Chem. Phys. 157, 124502 (2022)

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The thermodynamics of pressurized methanol: A simple hydrogen-bonded liquid as a touchstone for experiment and computer simulations 

Yu. D. Fomin, L. N. Dzhavadov, E. N. Tsiok, V. N. Ryzhov, and V. V. Brazhkin

J. Chem. Phys. 157, 124503 (2022)

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Computational prediction of new magnetic materials 

Saeed Rahmanian Koshkaki, Zahed Allahyari, Artem R. Oganov, Vladimir L. Solozhenko, Ilya B. Polovov, Alexander. S. Belozerov, Andrey A. Katanin, Vladimir I. Anisimov, Evgeny V. Tikhonov, Guang-Rui Qian, Konstantin V. Maksimtsev, Andrey S. Mukhamadeev, Andrey V. Chukin, Aleksandr V. Korolev, Nikolay V. Mushnikov, and Hao Li

J. Chem. Phys. 157, 124704 (2022)

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Vacancy diffusion on a brominated Si(100) surface: Critical effect of the dangling bond charge state 

T. V. Pavlova, and V. M. Shevlyuga

J. Chem. Phys. 157, 124705 (2022)

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Structure and dynamics of a 1,4-polybutadiene melt in an alumina nanopore: A molecular dynamics simulation 

L. Tannoury, M. Solar, and W. Paul

J. Chem. Phys. 157, 124901 (2022)

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Explicit models of motions to analyze NMR relaxation data in proteins 

Nicolas Bolik-Coulon, and Fabien Ferrage

J. Chem. Phys. 157, 125102 (2022)

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Theoretical investigation on yttrium clustering in tungsten grain boundary region and strengthening effect 

Mingyu Wu, Yujuan Zhang, Zhihang Wang, Kaikai Qiu, Yaxian Shi, and Changchun Ge

Journal of Applied Physics 132, 125106 (2022)

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Bending a graphene cantilever by a diamagnetic force 

Norio Inui, and Kazunori Maebuchi

Journal of Applied Physics 132, 125107 (2022)

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Effects of self-irradiation on deuterium retention and reflectivity of molybdenum, fusion plasma-facing material: Combined experimental and modeling study 

M. Yu. Lavrentiev, A. Hollingsworth, J. Hess, S. Davies, A. Wohlers, B. Thomas, H. Salter, A. Baron-Wiechec, I. Jepu, Y. Zayachuk, and N. Peng

Journal of Applied Physics 132, 125902 (2022)

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Thorium dicarbide under high pressure and high temperature: Ab initio investigation 

B. D. Sahoo, and K. D. Joshi

Journal of Applied Physics 132, 125904 (2022)

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Temperature-dependent critical spin-orbit field for orthogonal switching in antiferromagnets 

R. Rama-Eiroa, R. M. Otxoa, and U. Atxitia

Appl. Phys. Lett. 121, 132401 (2022)

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Band bending induced resonant tunneling in ferroelectric tunnel junctions 

Xingwen Zheng, Ying Yang, Qing Zhang, Jing Li, and Xiaohui Liu

Appl. Phys. Lett. 121, 132902 (2022)

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Gradient nano-grained graphene as 2D thermal rectifier: A molecular dynamics based machine learning study 

Ke Xu, Ting Liang, Yuequn Fu, Zhen Wang, Zheyong Fan, Ning Wei, Jianbin Xu, Zhisen Zhang, and Jianyang Wu

Appl. Phys. Lett. 121, 133501 (2022)

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