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June 2022

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A mechanism of intrinsic ion diffusion in UN and UC nanocrystals bulk. A molecular dynamic simulation 

Sergey S. Pitskhelaury, Dastan D. Seitov, and Kirill A. Nekrasov

AIP Conference Proceedings 2466, 030004 (2022)

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Contribution of the distorted Jahn-Teller complexes to the elastic moduli in fluorite crystal 

M. N. Sarychev, W. A. L. Hosseny, V. A. Ulanov, A. V. Egranov, V. T. Surikov, I. V. Zhevstovskikh, N. S. Averkiev, and V. V. Gudkov

AIP Conference Proceedings 2466, 030013 (2022)

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Tight-binding Hamiltonian peculiarities when estimating magnetic transition temperature 

I. V. Kashin, A. O. Gerasimov, and A. Yu. Kilmetov

AIP Conference Proceedings 2466, 030026 (2022)

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The vibrational properties study of α-GeO2 crystals with oxygen vacancies 

A. N. Kislov, and I. G. Emel’yanov

AIP Conference Proceedings 2466, 030027 (2022)

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A mechanism of cation diffusion in ThO2 nanocrystal bulk. A molecular dynamic simulation 

D. D. Seitov, S. S. Pitskhelaury, K. A. Nekrasov, A. S. Boyarchenkov, and A. Ya. Kupryazhkin

AIP Conference Proceedings 2466, 030040 (2022)

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Half-century old Berkeley idea now finding missing links of nuclear quadrupole moments   

Heinz Haas

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

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6p valence relativistic effects in 5d photoemission spectrum of Pb atom and bonding properties of Pb-dimer using Dirac–Hartree–Fock formalism including many-body effects 

Paul S. Bagus, and Sefik Suzer

Journal of Vacuum Science & Technology A 40, 043205 (2022)

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Prediction of phase formation of high–entropy alloys of groups IV and V 

A. S. Russkih, I. A. Balyakin, S. A. Krasikov, and E. M. Zhilina

AIP Conference Proceedings 2466, 050050 (2022)

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Quantum-chemical study of semiconductor quantum dots CdS/ZnS and liquid-crystalline polymers for optoelectronic materials 

Ksenia A. Romanova, and Yuriy G. Galyametdinov

AIP Conference Proceedings 2466, 060011 (2022)

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Simulation of lattice properties of SnSe based on Ab initio calculations and machine learning 

A. N. Filanovich, and A. A. Povzner

AIP Conference Proceedings 2466, 060045 (2022)

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First-principles study of electronic and optical properties of small edge-functionalized penta-graphene quantum dots     

Minh Triet Dang, Pham Thi Bich Thao, Tran Thi Ngoc Thao, and Nguyen Thanh Tien

AIP Advances 12, 065008 (2022)

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The impact of strain on growth mode in chemical vapor deposited mono- and few-layer MoS2   

Jonathan Rommelfangen, Sven Reichardt, Van Ben Chu, Ludger Wirtz, Phillip J. Dale, and Alex Redinger

AIP Advances 12, 065010 (2022)

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Universal anharmonic potential energy surfaces for XY2-type molecules     

Daniel Sadowsky

AIP Advances 12, 065012 (2022)

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Simultaneous improvement of magnetic-field-induced working temperature and mechanical properties in Ni–Mn–In shape memory alloy   

Tianyou Ma, Kun Zhang, Binglun Han, Lei Zhao, Wenbin Zhao, Cheng Wang, Rui Liu, Xiaohua Tian, and Changlong Tan

AIP Advances 12, 065107 (2022)

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Affections of dynamic ductility and molecular friction for kinetic properties of bio-molecules in multidimensional landscape model   

Yue Zheng, Yanyu Zhao, Junjun Xu, and Ke Tang

AIP Advances 12, 065111 (2022)

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Research on BG characteristics of a new multi-bandgap PnC   

Yake Dong, Min Nan, Kai Du, Yufan He, Guangyu Chen, and Biao Yang

AIP Advances 12, 065306 (2022)

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A unified approach for calculating free energies of liquid and defective crystals based on thermodynamic integration 

Jinping Luo, Chenyang Zhou, Qihang Li, and Lijun Liu

J. Chem. Phys. 156, 214113 (2022)

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Effects of carrier storage in an uncapped Ge–Si core–shell nanocrystal on simulated nano-electron beam induced current 

Abdelillah El Hdiy

Journal of Applied Physics 131, 214304 (2022)

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Understanding of glass-forming ability of Zr–Cu alloys from the perspective of vibrational entropy of crystalline phases   

Heng Kang, Ji Wang, Yanhui Zhang, Zijing Li, Shidong Feng, Juntao Huo, and Li-Min Wang

Journal of Applied Physics 131, 215103 (2022)

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Detection of near-interface traps in NO annealed 4H-SiC metal oxide semiconductor capacitors combining different electrical characterization methods   

Arnar M. Vidarsson, Jordan R. Nicholls, Daniel Haasmann, Sima Dimitrijev, and Einar Ö. Sveinbjörnsson

Journal of Applied Physics 131, 215702 (2022)

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Toward machine learning for microscopic mechanisms: A formula search for crystal structure stability based on atomic properties 

Udaykumar Gajera, Loriano Storchi, Danila Amoroso, Francesco Delodovici, and Silvia Picozzi

Journal of Applied Physics 131, 215703 (2022)

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Melting points of water models: Current situation   

S. Blazquez, and C. Vega

J. Chem. Phys. 156, 216101 (2022)

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Osmotic second virial coefficients for hydrophobic interactions as a function of solute size 

Hidefumi Naito, Ryuichi Okamoto, Tomonari Sumi, and Kenichiro Koga

J. Chem. Phys. 156, 221104 (2022)

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Modeling colloidal interactions that predict equilibrium and non-equilibrium states 

Brian K. Ryu, Scott M. Fenton, Tuan T. D. Nguyen, Matthew E. Helgeson, and Roseanna N. Zia

J. Chem. Phys. 156, 224101 (2022)

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Novel methodology for systematically constructing global effective models from ab initio-based surfaces: A new insight into high-resolution molecular spectra analysis 

Michael Rey

J. Chem. Phys. 156, 224103 (2022)

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Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C4n rings 

Grégoire David, Nadia Ben Amor, Tao Zeng, Nicolas Suaud, Georges Trinquier, and Jean-Paul Malrieu

J. Chem. Phys. 156, 224104 (2022)

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Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom 

Karno Schwinn, Felipe Zapata, Antoine Levitt, Éric Cancès, Eleonora Luppi, and Julien Toulouse

J. Chem. Phys. 156, 224106 (2022)

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Multi-center bonds as resonance hybrids: A real space perspective 

L. Reuter, N. van Staalduinen, J. Simons, J. Ludovicy, and A. Lüchow

J. Chem. Phys. 156, 224107 (2022)

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Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations 

Xiang Yuan, Lucas Visscher, and André Severo Pereira Gomes

J. Chem. Phys. 156, 224108 (2022)

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Development of a fully coupled diabatic spin–orbit model for the photodissociation of phenyl iodide 

Nicole Weike, Emma Chanut, Hannes Hoppe, and Wolfgang Eisfeld

J. Chem. Phys. 156, 224109 (2022)

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Investigation of negative-ion resonances using a subspace-projected multiconfigurational electron propagator perturbed with a complex absorbing potential 

Subhasish Das, and Kousik Samanta

J. Chem. Phys. 156, 224110 (2022)

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Phase transition of a MoS2 monolayer through top layer desulfurization by He+ ion irradiation 

Sang Wook Han, Won Seok Yun, Manil Kang, Sangsun Lee, and Jusang Park

Journal of Applied Physics 131, 224301 (2022)

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Ultrafast bandgap narrowing and cohesion loss of photoexcited fused silica 

Arshak Tsaturyan, Elena Kachan, Razvan Stoian, and Jean-Philippe Colombier

J. Chem. Phys. 156, 224301 (2022)

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Correlation lengths in nanoconfined water and transport properties 

Shubham Kumar, and Biman Bagchi

J. Chem. Phys. 156, 224501 (2022)

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Quantum efficiency of InGaN–GaN multi-quantum well solar cells: Experimental characterization and modeling 

Alessandro Caria, Marco Nicoletto, Carlo De Santi, Matteo Buffolo, Xuanqi Huang, Houqiang Fu, Hong Chen, Yuji Zhao, Gaudenzio Meneghesso, Enrico Zanoni, and Matteo Meneghini

Journal of Applied Physics 131, 224501 (2022)

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Ultrafast vibrational dynamics of the free OD at the air/water interface: Negligible isotopic dilution effect but large isotope substitution effect   

Mohammed Ahmed, Satoshi Nihonyanagi, and Tahei Tahara

J. Chem. Phys. 156, 224701 (2022)

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Investigation of the bulk and point defect properties in uranium–plutonium mixed oxides (U,Pu)O2 using DFT+U: Effect of a low americium content   

Martin S. Talla Noutack, Grégory Geneste, Gérald Jomard, and Michel Freyss

Journal of Applied Physics 131, 225106 (2022)

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The atomistic mechanism of notch sensitivity on the deformation mode in metallic glasses 

Ming Cheng, Yuxin Zhang, Lingyi Meng, and Xiaohu Yao

Journal of Applied Physics 131, 225108 (2022)

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Simulation analysis of high-field carrier transport in wide-bandgap semiconductors considering tunable band structures and scattering processes 

H. Tanaka, T. Kimoto, and N. Mori

Journal of Applied Physics 131, 225701 (2022)

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Erratum: “Molecular dynamics simulation of electric-field-induced self-assembly of diblock copolymers” [J. Chem. Phys. 144, 234901 (2016)] 

Qiuzhi Zhang, Rui Xu, Di Kan, and Xuehao He

J. Chem. Phys. 156, 229901 (2022)

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Erratum: “A stochastic approach to unitary coupled cluster” [J. Chem. Phys. 153, 214106 (2020)] 

Maria-Andreea Filip, and Alex J. W. Thom

J. Chem. Phys. 156, 229902 (2022)

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Spatially composition-graded monolayer tungsten selenium telluride 

Kai Xu, Zheng Hao, Hussain Alsalman, Junzhe Kang, Changqiang Chen, Zhiyu Wang, Zijing Zhao, Tony Low, and Wenjuan Zhu

Appl. Phys. Lett. 120, 231903 (2022)

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On native point defects in ZnSe 

Yifeng Wu, Kelsey J. Mirrielees, and Douglas L. Irving

Appl. Phys. Lett. 120, 232102 (2022)

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Resistive switching behavior of the memristor based on WS2 nanosheets and polyvinylpyrrolidone nanocomposites 

Qing Cao, Limiao Xiong, Xudong Yuan, Pengcheng Li, Jun Wu, Hailin Bi, and Jun Zhang

Appl. Phys. Lett. 120, 232105 (2022)

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Identifying the octupole antiferromagnetic domain orientation in Mn3NiN by scanning anomalous Nernst effect microscopy 

F. Johnson, J. Kimák, J. Zemen, Z. Šobáň, E. Schmoranzerová, J. Godinho, P. Němec, S. Beckert, H. Reichlová, D. Boldrin, J. Wunderlich, and L. F. Cohen

Appl. Phys. Lett. 120, 232402 (2022)

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Large out-of-plane piezoelectric response in ferromagnetic monolayer NiClI 

San-Dong Guo, Yu-Tong Zhu, Ke Qin, and Yee-Sin Ang

Appl. Phys. Lett. 120, 232403 (2022)

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Asymmetric ground states in La0.67Sr0.33MnO3/BaTiO3 heterostructures induced by flexoelectric bending 

Mingqun Qi, Zhen Yang, Shengru Chen, Shan Lin, Qiao Jin, Haitao Hong, Dongke Rong, Haizhong Guo, Can Wang, Ziyu Wang, Kui-Juan Jin, Zhenping Wu, and Er-Jia Guo

Appl. Phys. Lett. 120, 233103 (2022)

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Pressure-induced phase transitions in weak interlayer coupling CdPS3 

Mengmeng Niu, Haowei Cheng, Xianglin Li, Jia Yu, Xiaowei Yang, Yuqin Gao, Ruigang Liu, Yang Cao, Kaiyue He, Xiaoji Xie, Qian Shen, Min Lu, Lin Wang, Tingting Yin, and Jiaxu Yan

Appl. Phys. Lett. 120, 233104 (2022)

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