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February 2022

Quantum Chemistry

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Effective nonfrustrated model of the antiferromagnetic spin-1/2 ladder 

A. A. Kryvchikov

Low Temperature Physics 48, 200 (2022)

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Hybrid shield for microwave single-photon counter based on a flux qubit 

V. Yu. Lyakhno, O. G. Turutanov, A. P. Boichenko, A. P. Shapovalov, A. A. Kalenyuk, and V. I. Shnyrkov

Low Temperature Physics 48, 228 (2022)

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Benchmarking contact quality in N-type organic thin film transistors through an improved virtual-source emission-diffusion model     

Nicholas J. Dallaire, Samantha Brixi, Martin Claus, Stefan Blawid, and Benoît H. Lessard

Applied Physics Reviews 9, 011418 (2022)

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Optimization of the variational quantum eigensolver for quantum chemistry applications   

R. J. P. T. de Keijzer, V. E. Colussi, B. Škorić, and S. J. J. M. F. Kokkelmans

AVS Quantum Sci. 4, 013803 (2022)

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In-plasma photo-assisted etching of Si with chlorine aided by an external vacuum ultraviolet source   

Linfeng Du, Demetre J. Economou, and Vincent M. Donnelly

Journal of Vacuum Science & Technology B 40, 022207 (2022)

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Partial densities of states from x-ray absorption and Auger electron spectroscopy: Use of core-hole memory 

Eric L. Shirley, C. Weiland, and J. C. Woicik

Journal of Vacuum Science & Technology A 40, 023410 (2022)

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Effects of annealing on the micro-internal stress induced by interstitial defects in aluminum crystal by molecular dynamics simulations   

Wen Yang, and Yunxin Wu

AIP Advances 12, 025226 (2022)

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Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI3   

Zeeshan Muhammad, Peitao Liu, Rashid Ahmad, Saeid Jalali-Asadabadi, Cesare Franchini, and Iftikhar Ahmad

AIP Advances 12, 025330 (2022)

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Virtual source emission model leads to improved organic thin film transistor 

Better fit to real-world data of organic semiconductor devices finds a managanese interlayer boosts transistor performance.

Adam Liebendorfer

Scilight 2022, 081105 (2022)

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Hot electron relaxation and energy loss rate in silicon: Temperature dependence and main scattering channels 

R. Sen, N. Vast, and J. Sjakste

Appl. Phys. Lett. 120, 082101 (2022)

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Rock salt-type HoO epitaxial thin film as a heavy rare-earth monoxide ferromagnetic semiconductor with a Curie temperature above 130 K 

Tahta Amrillah, Daichi Oka, Hirokazu Shimizu, Satoshi Sasaki, Daichi Saito, Kenichi Kaminaga, and Tomoteru Fukumura

Appl. Phys. Lett. 120, 082403 (2022)

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Interlayer Coulomb interaction in twisted bilayer graphene nanofragments characterized by the vibrational mode of Gr+ band 

Yirui Lu, Lei Yan, Shafqat Hussain, Mengtao Sun, Zhenglong Zhang, and Hairong Zheng

Appl. Phys. Lett. 120, 083103 (2022)

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In-plane magnetization and electronic structures in BiFeO3/graphene superlattice 

Chen Chen, Junjie Zeng, Yafei Ren, Le Fang, Yabei Wu, Peihong Zhang, Tao Hu, Jian Wang, Zhenhua Qiao, and Wei Ren

Appl. Phys. Lett. 120, 084002 (2022)

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Rotation induced symmetry change of friction coefficient of water on graphene/h-BN heterostructures 

Huimin Zhu, Wei Zhang, Chao Ye, Jiaqi Shi, and Wenxi Lu

Appl. Phys. Lett. 120, 084103 (2022)

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Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability   

Thijs Stuyver, and Connor W. Coley

J. Chem. Phys. 156, 084104 (2022)

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Replica permutation with solute tempering for molecular dynamics simulation and its application to the dimerization of amyloid-β fragments 

Daiki Fukuhara, Satoru G. Itoh, and Hisashi Okumura

J. Chem. Phys. 156, 084109 (2022)

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On the Breit interaction in an explicitly correlated variational Dirac–Coulomb framework 

Dávid Ferenc, Péter Jeszenszki, and Edit Mátyus

J. Chem. Phys. 156, 084110 (2022)

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Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory 

Raghavendra Meena, Guanna Li, and Michele Casula

J. Chem. Phys. 156, 084112 (2022)

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Tension between predicting accurate ground state correlation energies and excitation energies from adiabatic approximations in TDDFT 

Lucas M. Everhart, Julio A. Derteano, and Jefferson E. Bates

J. Chem. Phys. 156, 084116 (2022)

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The effect of alkylation on the micro-solvation of ethers revealed by highly localized water librational motion 

D. Mihrin, A. Voute, P. W. Jakobsen, K. L. Feilberg, and R. Wugt Larsen

J. Chem. Phys. 156, 084305 (2022)

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Oxygen NMR of high-density and low-density amorphous ice   

Lars Hoffmann, Joachim Beerwerth, Mischa Adjei-Körner, Violeta Fuentes-Landete, Christina M. Tonauer, Thomas Loerting, and Roland Böhmer

J. Chem. Phys. 156, 084503 (2022)

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Hydrogen-bonding and nuclear quantum effects in clays   

Pawan K. J. Kurapothula, Sam Shepherd, and David M. Wilkins

J. Chem. Phys. 156, 084702 (2022)

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DQC: A Python program package for differentiable quantum chemistry 

Muhammad F. Kasim, Susi Lehtola, and Sam M. Vinko

J. Chem. Phys. 156, 084801 (2022)

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A β-NMR study of the depth, temperature, and molecular-weight dependence of secondary dynamics in polystyrene: Entropy–enthalpy compensation and dynamic gradients near the free surface 

Iain McKenzie, Derek Fujimoto, Victoria L. Karner, Ruohong Li, W. Andrew MacFarlane, Ryan M. L. McFadden, Gerald D. Morris, Matthew R. Pearson, Adam N. Raegen, Monika Stachura, John O. Ticknor, and James A. Forrest

J. Chem. Phys. 156, 084903 (2022)

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Regulation of phase transition temperature and preparation for doping-VO2 smart thermal control films 

Jialiang Wu, Liping Tong, Huifen Wang, Gang Liu, Xuecheng Fu, and Tongxiang Fan

Journal of Applied Physics 131, 085101 (2022)

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Electron localization in periodically strained graphene 

Davide Giambastiani, Francesco Colangelo, Alessandro Tredicucci, Stefano Roddaro, and Alessandro Pitanti

Journal of Applied Physics 131, 085103 (2022)

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On the deformation and failure mechanisms of hydrogen alloyed metallic glasses 

Y. Teng, Y. Song, S. J. Xie, and Z. D. Sha

Journal of Applied Physics 131, 085104 (2022)

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DFT investigation of physical properties and electronic structure of metastable cubic CrC partially substituted with transitional metals   

R. L. Liu, D. Zhang, Y. Q. Tang, and D. Y. Li

Journal of Applied Physics 131, 085108 (2022)

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Unveiling the role of glassy nanodomains in strength and plasticity of crystal–glass nanocomposites via atomistic simulation 

Kefu Gan, and Zhiming Li

Journal of Applied Physics 131, 085109 (2022)

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Erratum: “The effects of nitroxide structure upon 1H Overhauser dynamic nuclear polarization efficacy at ultralow-field” [J. Chem. Phys. 155, 144203 (2021)] 

Paul Fehling, Kai Buckenmaier, Sergey A. Dobrynin, Denis A. Morozov, Yuliya F. Polienko, Yulia V. Khoroshunova, Yulia Borozdina, Philipp Mayer, Jörn Engelmann, Klaus Scheffler, Goran Angelovski, and Igor A. Kirilyuk

J. Chem. Phys. 156, 089901 (2022)

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