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July 2022

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Magneto-transport properties of Si1−xGex <B, Hf> whiskers 

Anatoly Druzhinin, Igor Ostrovskii, Yuriy Khoverko, and Natalia Liakh-Kaguy

Low Temperature Physics 48, 520 (2022)

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Low-temperature magnetic susceptibility of ErAl3(BO3)4 single crystal: Evidence of antiferromagnetic spin-spin correlations 

D. N. Merenkov, V. A. Bedarev, S. N. Poperezhai, Yu. A. Savina, T. Zajarniuk, and A. Szewczyk

Low Temperature Physics 48, 524 (2022)

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A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin 

Yanze Wu, Xuezhi Bian, Jonathan I. Rawlinson, Robert G. Littlejohn, and Joseph E. Subotnik

J. Chem. Phys. 157, 011101 (2022)

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An ab initio quantum dynamics simulation of UV absorption spectrum of methyl vinyl ketone oxide 

Behnam Nikoobakht

J. Chem. Phys. 157, 014101 (2022)

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Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems 

Elías Ríos, Diego R. Alcoba, Luis Lain, Alicia Torre, Ofelia B. Oña, and Gustavo E. Massaccesi

J. Chem. Phys. 157, 014102 (2022)

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Benchmarking CASPT3 vertical excitation energies 

Martial Boggio-Pasqua, Denis Jacquemin, and Pierre-François Loos

J. Chem. Phys. 157, 014103 (2022)

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Bonding in nitrile photo-dissociating ruthenium drug candidates—A local vibrational mode study 

Margaret McCutcheon, Marek Freindorf, and Elfi Kraka

J. Chem. Phys. 157, 014301 (2022)

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Significant π bonding in coinage metal complexes OCTMCCO from infrared photodissociation spectroscopy and theoretical calculations 

Yangyu Zhou, Hao Liu, Xiaoyang Jin, Xiaopeng Xing, Xuefeng Wang, Guanjun Wang, and Mingfei Zhou

J. Chem. Phys. 157, 014302 (2022)

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Photoionization spectroscopy of the SiH free radical in the vacuum-ultraviolet range 

Ning L. Chen, Bérenger Gans, Sebastian Hartweg, Gustavo A. Garcia, Séverine Boyé-Péronne, and Jean-Christophe Loison

J. Chem. Phys. 157, 014303 (2022)

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Experimental and computational studies of the kinetics of the reaction of hydrogen peroxide with the amidogen radical 

I. M. Alecu, Yide Gao, and Paul Marshall

J. Chem. Phys. 157, 014304 (2022)

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Machine learning-based modeling of high-pressure phase diagrams: Anomalous melting of Rb 

Eyal Oren, Daniela Kartoon, and Guy Makov

J. Chem. Phys. 157, 014502 (2022)

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Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids 

Todd M. Alam, Joshua P. Allers, Calen J. Leverant, and Jacob A. Harvey

J. Chem. Phys. 157, 014503 (2022)

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The performance of OPC water model in prediction of the phase equilibria of methane hydrate 

Xiluo Hao, Chengfeng Li, Changling Liu, Qingguo Meng, and Jianye Sun

J. Chem. Phys. 157, 014504 (2022)

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Effect of surface roughness on partition of ionic liquids in nanopores by a perturbed-chain SAFT density functional theory 

Gulou Shen, Di Zhang, Yongke Hu, Xiaojie Zhang, Feng Zhou, Yunhua Qian, Xiaohua Lu, and Xiaoyan Ji

J. Chem. Phys. 157, 014701 (2022)

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Influence of oxygen plasma treatment on structural and spectral changes in gold nanorods immobilized on indium tin oxide surfaces 

Mukunthan Ramasamy, and Ji Won Ha

J. Chem. Phys. 157, 014702 (2022)

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Chiral selecting crystallization of helical polymers: A molecular dynamics simulation for the POM-like bare helix 

Takashi Yamamoto

J. Chem. Phys. 157, 014901 (2022)

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B800-to-B850 relaxation of excitation energy in bacterial light harvesting: All-state, all-mode path integral simulations   

Sohang Kundu, Reshmi Dani, and Nancy Makri

J. Chem. Phys. 157, 015101 (2022)

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Kick-out diffusion of Al in 4H-SiC: an ab initio study 

Yuanchao Huang, Yixiao Qian, Yiqiang Zhang, Deren Yang, and Xiaodong Pi

Journal of Applied Physics 132, 015701 (2022)

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Leakage current reduction of normally off hydrogen-terminated diamond field effect transistor utilizing dual-barrier Schottky gate 

Genqiang Chen, Wei Wang, Shi He, Juan Wang, Shumiao Zhang, Minghui Zhang, and Hong-Xing Wang

Journal of Applied Physics 132, 015702 (2022)

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Probing nonadiabatic dynamics with attosecond pulse trains and soft x-ray Raman spectroscopy   

Lorenzo Restaino, Deependra Jadoun, and Markus Kowalewski

Structural Dynamics 9, 034101 (2022)

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On modeling the induced charge in density-functional calculations for field emitters   

S. M. Masur, C. J. Edgcombe, and C. H. W. Barnes

Journal of Vacuum Science & Technology B 40, 042802 (2022)

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Coupled surface-volume pyrolysis effects of carbon-phenolic resin composites under hyperthermal non-equilibrium flows     

Zhiliang Cui, Zhifan Ye, Jin Zhao, Xiangchun Sun, Guice Yao, and Dongsheng Wen

Physics of Fluids 34, 062117 (2022)

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Chaotic dynamics of small-sized charged Yukawa dust clusters 

Priya Deshwal, Mamta Yadav, Chaitanya Prasad, Shantam Sridev, Yash Ahuja, Srimanta Maity, and Amita Das

Chaos 32, 063136 (2022)

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Regulation of electronic and optical properties of monolayer black phosphorus by co-doping B and Si   

Rong Qiao, Xiao Dong, and Yangfan Li

AIP Advances 12, 065031 (2022)

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High-precision real-space simulation of electrostatically confined few-electron states   

Christopher R. Anderson, Mark F. Gyure, Sam Quinn, Andrew Pan, Richard S. Ross, and Andrey A. Kiselev

AIP Advances 12, 065123 (2022)

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Study of the water dynamics near hydrophilic, nanostructured CuO surfaces by quasielastic and inelastic neutron scattering   

James R. Torres, Zachary N. Buck, Helmut Kaiser, Eugene Mamontov, Madhusudan Tyagi, Flemming Y. Hansen, Kenneth W. Herwig, Luke Daemen, Michelle K. Kidder, and Haskell Taub

AIP Advances 12, 065124 (2022)

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Reduced fluctuations for bosons in a double well 

Alessandro Olgiati

J. Math. Phys. 63, 071901 (2022)

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Richtmyer--Meshkov instability with ionization at extreme impact conditions 

Shenghong Huang, Jiawei Zhang, Juchun Ding, and Xisheng Luo

Physics of Fluids 34, 072101 (2022)

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Transformation of ZnS microspheres to ZnO, their computational (DFT) validation and dye-sensitized solar cells application   

Yogesh Waghadkar, Manish Shinde, Nilakantha Tripathi, Bhalchandra Pujari, Madhushree Bute, Ashif Tamboli, Norihiro Suzuki, Hassan Fouad, Chiaki Terashima, Hyosung Choi, Sunit Rane, Ratna Chauhan, Suresh Gosavi, and Akira Fujishima

AIP Advances 12, 075001 (2022)

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Effects of electronic structure and magnetic performance at the surface/interface of r-GO and TiO2 in r-GO/TiO2 composite thin films: X-ray absorption near-edge structure and x-ray photoelectron spectroscopy   

Sekhar C. Ray, Dilip Kumar Mishra, H. T. Wang, Sriparna Bhattacharya (Mitra), and W. F. Pong

AIP Advances 12, 075101 (2022)

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Multipole infinite series expansion of the Coulomb repulsion term using analytical spherical Bessel-like functions   

E. O. Jobunga, J. K. Mutembei, and K. O. Awuor

AIP Advances 12, 075301 (2022)

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Energy, angle, and temperature dependencies of the sticking of D atoms on Li surfaces 

P. S. Krstic, S. Abe, E. Schiltz-Rouse, E. T. Ostrowski, and B. E. Koel

Journal of Applied Physics 131, 243304 (2022)

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The structure, electronic, and magnetic properties of PbRuO3 under hydrostatic pressure: A first-principles study 

Caixia Yue, Wenying Zhang, Min Wang, Jia Liu, Jiamei Zhang, and Denglu Hou

Journal of Applied Physics 131, 243902 (2022)

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Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals 

Anna Kristina Schnack-Petersen, Henrik Koch, Sonia Coriani, and Eirik F. Kjønstad

J. Chem. Phys. 156, 244111 (2022)

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New pecS-n (n = 1, 2) basis sets for quantum chemical calculations of the NMR chemical shifts of H, C, N, and O nuclei 

Yuriy Yu. Rusakov, and Irina L. Rusakova

J. Chem. Phys. 156, 244112 (2022)

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Uncovering phase transitions that underpin the flat-planes in the tilted Hubbard model using subsystems and entanglement measures 

Xeno De Vriendt, Daria Van Hende, Stijn De Baerdemacker, Patrick Bultinck, and Guillaume Acke

J. Chem. Phys. 156, 244115 (2022)

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Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation 

A. P. Oliveira, Ginette Jalbert, and A. B. Rocha

J. Chem. Phys. 156, 244116 (2022)

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A double exponential coupled cluster theory in the fragment molecular orbital framework 

Anish Chakraborty, Soumi Tribedi, and Rahul Maitra

J. Chem. Phys. 156, 244117 (2022)

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Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4) 

Demeter Tzeli, and Sotiris S. Xantheas

J. Chem. Phys. 156, 244303 (2022)

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Electron group localization in atoms and molecules 

Bernard Silvi, and Esmaïl Alikhani

J. Chem. Phys. 156, 244305 (2022)

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Equation of state for confined fluids     

Vilde Bråten, Daniel Tianhou Zhang, Morten Hammer, Ailo Aasen, Sondre Kvalvåg Schnell, and Øivind Wilhelmsen

J. Chem. Phys. 156, 244504 (2022)

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Comparison between longitudinal viscoelastic relaxation and sound dispersion of molecular liquids on the molecular scale 

Tsuyoshi Yamaguchi

J. Chem. Phys. 156, 244505 (2022)

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Effect of light polarization on plasmon-induced charge transfer 

Jie Ma, Jiayuan Wang, and Shiwu Gao

J. Chem. Phys. 156, 244704 (2022)

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Edge weights in a protein elastic network reorganize collective motions and render long-range sensitivity responses 

Chieh Cheng Yu, Nixon Raj, and Jhih-Wei Chu

J. Chem. Phys. 156, 245105 (2022)

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Large piezoelectric and elastic properties in B and Sc codoped wurtzite AlN 

Huirong Jing, Yaowei Wang, Qiuhao Wen, Xiaomeng Cai, Ke Liu, Weimin Li, Lei Zhu, Xin Li, and Hong Zhu

Journal of Applied Physics 131, 245108 (2022)

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Probing pyrolysis on the surface of thermal protection systems 

The process degrades materials and creates a blowing gas effect, both of which must be considered in microscopic models.

Ashley Piccone

Scilight 2022, 261101 (2022)

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Deriving an equation of state for nanoconfined fluids 

Nanothermodynamics: a framework to predict the behavior of nanoconfined fluids

Alane Lim

Scilight 2022, 261102 (2022)

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High-responsivity MoS2 hot-electron telecom-band photodetector integrated with microring resonator 

Qiao Zhang, Yingke Ji, Siqi Hu, Zhiwen Li, Chen Li, Linpeng Gu, Ruijuan Tian, Jiachen Zhang, Liang Fang, Bijun Zhao, Jianlin Zhao, and Xuetao Gan

Appl. Phys. Lett. 120, 261111 (2022)

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Improving sound absorption via coupling modulation of resonance energy leakage and loss in ventilated metamaterials 

Yong-xin Gao, Zheng-wei Li, Bin Liang, Jing Yang, and Jian-chun Cheng

Appl. Phys. Lett. 120, 261701 (2022)

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Optically resonant all-dielectric diabolo nanodisks 

Saddam Gafsi, Farhan Bin Tarik, Cody T. Nelson, and Judson D. Ryckman

Appl. Phys. Lett. 120, 261702 (2022)

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