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February 2023

Quantum Chemistry

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Effect of Angular Amplitude on the Result of a Pendulum Experiment 

Meng Pan, and Jie Zhang

The Physics Teacher 61, 175 (2023)

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Biological function investigated by time-resolved structure determination     

Marius Schmidt

Structural Dynamics 10, 010901 (2023)

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On the limitations of thermal atomic layer deposition of InN using ammonia     

Karl Rönnby, Henrik Pedersen, and Lars Ojamäe

Journal of Vacuum Science & Technology A 41, 020401 (2023)

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Analysis of nonlinear water wave interaction solutions and energy exchange between different wave modes 

Muhammad Ishaq, Zhi-Min Chen, and Qingkai Zhao

Physics of Fluids 35, 021907 (2023)

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Magnetic phase transitions and magnetocaloric effect in DyCrTiO5 nanoparticles   

Bharati Bamana, Aletta Prinsloo, Pankaj Mohanty, and Charles Sheppard

AIP Advances 13, 025049 (2023)

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Empirical tight-binding parameters for wurtzite group III–V(non-nitride) and IV materials   

Joseph Sink, and Craig Pryor

AIP Advances 13, 025354 (2023)

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Structures and solvent effects on the 1H and 13C NMR chemical shifts of the family of three pro-lithospermate molecules: DFT study   

Hamadou Hadidjatou, Olivier Holtomo, and Ousmanou Motapon

AIP Advances 13, 025359 (2023)

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Collision integrals for N(4S)–N(4S), N(4S)–N(2D), and N(4S)–N(2P) interactions 

Zi Ding, Zhi Qin, and Linhua Liu

Physics of Fluids 35, 027127 (2023)

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Repurposing anthocyanins into potential inhibitors of the SARS-CoV-2 main protease (Mpro): An in silico approach 

Glenn Oyong, Joshua Godwin Cuevas, Bryant Kimm Gonzales, Louiejabe Nuniala, and Rene Louis Singson

AIP Conference Proceedings 2562, 070001 (2023)

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A review of electrochemical glucose sensing based on transition metal phosphides 

Seetha Lakshmy, Shilpa Santhosh, Nandakumar Kalarikkal, Chandra Sekhar Rout, and Brahmananda Chakraborthy

Journal of Applied Physics 133, 070702 (2023)

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Magnetic properties versus interface density in rigid-exchange-coupled amorphous multilayers with induced uniaxial anisotropy   

Parul Rani, Petra E. Jönsson, Sagar Ghorai, Alpha T. N’Diaye, and Gabriella Andersson

Journal of Applied Physics 133, 073903 (2023)

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Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics   

Christian F. A. Negre, Michael E. Wall, and Anders M. N. Niklasson

J. Chem. Phys. 158, 074108 (2023)

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SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods 

Christoph Bannwarth, and Todd J. Martínez

J. Chem. Phys. 158, 074109 (2023)

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Collisional excitation of HCNH+ by He and H2: New potential energy surfaces and inelastic rate coefficients 

C. T. Bop, and F. Lique

J. Chem. Phys. 158, 074304 (2023)

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Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks   

Valerio Sorichetti, Andrea Ninarello, José Ruiz-Franco, Virginie Hugouvieux, Emanuela Zaccarelli, Cristian Micheletti, Walter Kob, and Lorenzo Rovigatti

J. Chem. Phys. 158, 074905 (2023)

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High-performance Al-doped ZnO flexible ultraviolet photodetector via piezo-phototronic effect 

Xiao-ling Lu, Xiao-bin Guo, Feng-chao Su, Zheng Su, Wen-hai Qiu, Yan-ping Jiang, Wen-hua Li, Zhen-hua Tang, and Xin-gui Tang

Journal of Applied Physics 133, 075301 (2023)

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Thermally induced surface faceting on heteroepitaxial layers 

Yiwen Zhang, Chuan Zhou, Ying Zhu, Guangrui (Maggie) Xia, Lei Li, and Rui-Tao Wen

Journal of Applied Physics 133, 075703 (2023)

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Initial decomposition mechanisms of 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) and their kinetic isotope effect 

Brad A. Steele

Journal of Applied Physics 133, 075902 (2023)

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Topological visualization of the plasmonic resonance of a nano C-aperture 

Mohammad Asif Zaman, Wei Ren, Mo Wu, Punnag Padhy, and Lambertus Hesselink

Appl. Phys. Lett. 122, 081107 (2023)

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Deep neural network finds lack of transferability when modeling supercooled water 

Decomposition analyses of the molecular interactions show DNN potentials were unable to correctly represent fundamental individual many-body contributions.

Adam Liebendorfer

Scilight 2023, 081110 (2023)

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Engineering interface upgrade of LiNi0.8Co0.1Mn0.1O2 cells from PYR1(4CN)(2O2)TFSI with cyano and ether groups as dual functional pyrrolidine electrolyte   

Chao Qiu, Yun Hong, Yajie Sun, Zhiqiang Li, Wenzhi Huang, Jiajie Pan, Junhao Li, Jie Ren, Wei Zhao, Diancheng Qin, Kaixiang Shi, and Quanbing Liu

Appl. Phys. Lett. 122, 081601 (2023)

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Tremendous tunneling magnetoresistance effects based on van der Waals room-temperature ferromagnet Fe3GaTe2 with highly spin-polarized Fermi surfaces 

Xinlu Li, Meng Zhu, Yaoyuan Wang, Fanxing Zheng, Jianting Dong, Ye Zhou, Long You, and Jia Zhang

Appl. Phys. Lett. 122, 082404 (2023)

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Tuning magnetism by electric field in MnPS3/Sc2CO2 van der Waals heterostructure 

Lili Kang, Xiaohong Zheng, Peng Jiang, Zhenzhen Feng, and Gaofeng Zhao

Appl. Phys. Lett. 122, 082902 (2023)

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Spin-relaxation mechanisms in InAs quantum well heterostructures 

J. D. S. Witt, S. J. Pauka, G. C. Gardner, S. Gronin, T. Wang, C. Thomas, M. J. Manfra, D. J. Reilly, and M. C. Cassidy

Appl. Phys. Lett. 122, 083101 (2023)

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Quasi-one-dimensional Mn6Bi5 and its electronic structure   

Xiangfei Li, Qingxin Dong, Ying Meng, Luyao Wang, Haoyu Zhuang, Qinwen Guo, Junkai Yang, Yu Ji, Xi Shen, Yuan Yao, Genfu Chen, and Richeng Yu

Appl. Phys. Lett. 122, 083102 (2023)

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Nitrogen in silicon for room temperature single-electron tunneling devices 

Pooja Yadav, Hemant Arora, and Arup Samanta

Appl. Phys. Lett. 122, 083502 (2023)

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Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms 

Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, and Koblar A. Jackson

J. Chem. Phys. 158, 084101 (2023)

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Electronic circular dichroism from real-time propagation in state space 

M. Monti, M. Stener, and E. Coccia

J. Chem. Phys. 158, 084102 (2023)

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Reformulation of the Ornstein–Zernike relation for a homogeneous isotropic fluid of spherical symmetry 

Sócrates A. Rivera-Cerecero, and Marcelo Lozada-Cassou

J. Chem. Phys. 158, 084103 (2023)

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1-Matrix functional for long-range interaction energy of two hydrogen atoms   

Jerzy Cioslowski, Christian Schilling, and Rolf Schilling

J. Chem. Phys. 158, 084106 (2023)

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Comparative study of first-principles approaches for effective Coulomb interaction strength Ueff between localized f-electrons: Lanthanide metals as an example 

Bei-Lei Liu, Yue-Chao Wang, Yu Liu, Yuan-Ji Xu, Xin Chen, Hong-Zhou Song, Yan Bi, Hai-Feng Liu, and Hai-Feng Song

J. Chem. Phys. 158, 084108 (2023)

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The transition state region in nonsynchronous concerted reactions 

Sara Gómez, Natalia Rojas-Valencia, Alejandro Toro-Labbé, and Albeiro Restrepo

J. Chem. Phys. 158, 084109 (2023)

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Outstanding improvement in removing the delocalization error by global natural orbital functional 

Juan Felipe Huan Lew-Yee, Mario Piris, and Jorge M. del Campo

J. Chem. Phys. 158, 084110 (2023)

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A neural network parametrized coagulation rate model for <3 nm titanium dioxide nanoclusters 

Tomoya Tamadate, Suo Yang, and Christopher J. Hogan

J. Chem. Phys. 158, 084301 (2023)

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UV photoreaction pathways of acetylacetaldehyde trapped in cryogenic matrices 

P. Rousselot-Pailley, J. Mascetti, A. Pizzo, C. Aupetit, S. Sobanska, and S. Coussan

J. Chem. Phys. 158, 084302 (2023)

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Electron affinity of atomic scandium and yttrium and excited states of their negative ions 

Rui Zhang, Yuzhu Lu, Rulin Tang, and Chuangang Ning

J. Chem. Phys. 158, 084303 (2023)

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A vibrational action spectroscopic study of the Renner–Teller- and spin–orbit-affected cyanoacetylene radical cation HC3N+   

Kim Steenbakkers, Aravindh N. Marimuthu, Britta Redlich, Gerrit C. Groenenboom, and Sandra Brünken

J. Chem. Phys. 158, 084305 (2023)

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Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5 

Mohammed Guerboub, Steve Dave Wansi Wendji, Carlo Massobrio, Assil Bouzid, Mauro Boero, Guido Ori, and Evelyne Martin

J. Chem. Phys. 158, 084504 (2023)

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Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water 

Iana V. Solovyova, Shizhong Yang, and Oleg N. Starovoytov

J. Chem. Phys. 158, 084505 (2023)

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Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes   

Xiang-Ying Li, Xiang-Feng Jin, Xiao-Hui Yang, Xue Wang, Jia-Bo Le, and Jun Cheng

J. Chem. Phys. 158, 084701 (2023)

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Geometric, electronic and transport properties of bulged graphene: A theoretical study 

Faling Ling, Rui Liao, Chao Yuan, Xiaowen Shi, Li Li, Xianju Zhou, Xiao Tang, Chuan Jing, Yongjie Wang, and Sha Jiang

J. Chem. Phys. 158, 084702 (2023)

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Introducing MPEC: Massively parallel electron correlation 

David W. Schwenke

J. Chem. Phys. 158, 084801 (2023)

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Accelerating the density-functional tight-binding method using graphical processing units 

Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Bálint Aradi, Jacek Jakowski, Stephan Irle, and Cristopher Camacho

J. Chem. Phys. 158, 084802 (2023)

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Conformational multiplicity of bacterial ferric binding protein revealed by small angle x-ray scattering and molecular dynamics calculations 

Goksin Liu, Erhan Ekmen, Farzaneh Jalalypour, Haydyn D. T. Mertens, Cy M. Jeffries, Dmitri Svergun, Ali Rana Atilgan, Canan Atilgan, and Zehra Sayers

J. Chem. Phys. 158, 085101 (2023)

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Mechanistic elucidation of shock response of bis(1,2,4-oxadiazole)bis(methylene) dinitrate (BOM): A ReaxFF molecular dynamics investigation 

Rafiuzzaman Pritom, Md Shahriar Nahian, Rahul Jayan, and Md Mahbubul Islam

Journal of Applied Physics 133, 085101 (2023)

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A study of grain boundary effects on the stress-induced martensitic transformation and superelasticity in NiTi alloy via atomistic simulation 

S. Liu, C. B. Ke, S. Cao, X. Ma, Y. F. Xu, and X. P. Zhang

Journal of Applied Physics 133, 085106 (2023)

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