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Quantum Chemistry Topic Alert

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Topic Alert

May 2021

Quantum Chemistry

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Phase diagram of the Potts model with the number of spin states q = 4 on a kagome lattice 

M. K. Ramazanov, A. K. Murtazaev, M. A. Magomedov, T. R. Rizvanova, and A. A. Murtazaeva

Low Temperature Physics 47, 396 (2021)

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Molecular dynamics simulation of associative polymers: Understanding linear viscoelasticity from the sticky Rouse model   

Nuofei Jiang, Hongdong Zhang, Yuliang Yang, and Ping Tang

Journal of Rheology 65, 527 (2021)

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Development of the technique of numerical simulation of acetylene propagation in slot structures and its adsorption on surface 

I. F. Golovnev, A. V. Utkin, A. M. Igoshkin, and E. I. Golovneva

AIP Conference Proceedings 2351, 030032 (2021)

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Simulation of the transport processes in confined conditions 

V. Ya. Rudyak, A. A. Belkin, and E. V. Lezhnev

AIP Conference Proceedings 2351, 030043 (2021)

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Characterization of cathode-electrolyte interface in all-solid-state batteries using TOF-SIMS, XPS, and UPS/LEIPS 

Shin-ichi Iida, Masahiro Terashima, Kazutoshi Mamiya, Hsun-Yun Chang, Shunsuke Sasaki, Atsuo Ono, Takahito Kimoto, and Takuya Miyayama

Journal of Vacuum Science & Technology B 39, 044001 (2021)

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A three-dimensional fractal model of the normal contact characteristics of two contacting rough surfaces   

Guosheng Lan, Wan Sun, Xueliang Zhang, Yonghui Chen, Wenbing Tan, and Xiang Li

AIP Advances 11, 055023 (2021)

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Elastic and electronically inelastic electron collisions by the thiophene molecule 

G. M. Moreira, M. H. F. Bettega, and R. F. da Costa

Journal of Applied Physics 129, 203301 (2021)

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Mechanism of highly sensitive strain response in antiferromagnetic chromium 

Yohei Kota, Eiji Niwa, and Masayuki Naoe

Journal of Applied Physics 129, 203901 (2021)

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Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry 

E. Duboué-Dijon, and J. Hénin

J. Chem. Phys. 154, 204101 (2021)

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Atomic-scale dynamics calculation of the formation of a flyer due to the shock wave induced by multi-pulse laser 

Deshen Geng, Lang Chen, Danyang Liu, Pin Zhao, Jianying Lu, and Junying Wu

Journal of Applied Physics 129, 204302 (2021)

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Flexoelectric characterization of dielectrics under tensile, compressive, and flexural loads by non-contact Kelvin probe measurements 

Ezequiel Lorenzett, Kelly S. Moreira, Yan A. Santos da Campo, Dylan Mehler, Ana Luisa Devens, Maciej A. Noras, and Thiago A. L. Burgo

Journal of Applied Physics 129, 204502 (2021)

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Ab initio study of structural and electronic properties of lithium fluoride nanotubes 

Ricardo R. Oliveira, Felipe Fantuzzi, and Marco Antonio Chaer Nascimento

Journal of Applied Physics 129, 205102 (2021)

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High velocity impact of a spherical particle on a surface: Theory and simulation of the jet formation 

L. Soulard, O. Durand, R. Prat, and Th. Carrard

Journal of Applied Physics 129, 205104 (2021)

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A theoretical self-consistent method for the dislocation-based heterojunction 

Shaofeng Wang

Journal of Applied Physics 129, 205301 (2021)

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Shear strength measurements and hydrostatic compression of rhenium diboride under high pressures 

Kaleb C. Burrage, Changyong Park, and Yogesh K. Vohra

Journal of Applied Physics 129, 205901 (2021)

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Anomalous layer-dependent electronic and piezoelectric properties of 2D GaInS3 nanosheets 

Weizhen Chen, Huabing Yin, Shujuan Jiang, Siyuan Liu, Chang Liu, Bing Wang, and Guang-Ping Zheng

Appl. Phys. Lett. 118, 213103 (2021)

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