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Naïve Bohr-type quantization for power-law potentials 

Jacob Katriel

American Journal of Physics 89, 557 (2021)

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Rapid 3D nanoscale coherent imaging via physics-aware deep learning     

Henry Chan, Youssef S. G. Nashed, Saugat Kandel, Stephan O. Hruszkewycz, Subramanian K. R. S. Sankaranarayanan, Ross J. Harder, and Mathew J. Cherukara

Applied Physics Reviews 8, 021407 (2021)

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Study the best ratio of S and Se in CZTSSe solar cells with nontoxic buffer layer 

Wen-Chao Zhang, Ji-Yu Tang, Yu-Hang Niu, Rui Huang, Long Chen, and Meng-Yin Jiang

Journal of Renewable and Sustainable Energy 13, 033701 (2021)

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Highly uniform GaSb quantum dots with indirect–direct bandgap crossover at telecom range   

Abhiroop Chellu, Joonas Hilska, Jussi-Pekka Penttinen, and Teemu Hakkarainen

APL Materials 9, 051116 (2021)

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Tunable topological Hall effects in noncollinear antiferromagnet Mn3Sn/Pt bilayers   

Yang Cheng, Sisheng Yu, Menglin Zhu, Jinwoo Hwang, and Fengyuan Yang

APL Materials 9, 051121 (2021)

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Friction reduction in a nanochannel with grafted poly(N-isopropylacrylamide) oligomers: A molecular dynamics study 

O. Saleki, A. Moosavi, and S. K. Hannani

Physics of Fluids 33, 052004 (2021)

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Hidden duality and accidental degeneracy in cycloacene and Möbius cycloacene 

Emerson Sadurní, Francois Leyvraz, Thomas Stegmann, Thomas H. Seligman, and Douglas J. Klein

Journal of Mathematical Physics 62, 052102 (2021)

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Free energy of ion–electron plasmas: Comparing calculations to experiments 

A. V. Shavlov, V. A. Dzhumandzhi, and A. A. Yakovenko

Physics of Plasmas 28, 052111 (2021)

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Impurity effects on trapped electron modes in tokamak plasmas with inverted electron density profile 

X. R. Zhang, J. Q. Dong, H. R. Du, J. Y. Liu, Y. Shen, J. Li, M. K. Han, F. Wang, S. Y. Dai, C. F. Sang, and Z. X. Wang

Physics of Plasmas 28, 052510 (2021)

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Surface thermodynamics at the nanoscale 

Janet A. W. Elliott

J. Chem. Phys. 154, 190901 (2021)

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Reduced variance analysis of molecular dynamics simulations by linear combination of estimators   

S. W. Coles, E. Mangaud, D. Frenkel, and B. Rotenberg

J. Chem. Phys. 154, 191101 (2021)

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Cross-correlation corrected friction in (generalized) Langevin models 

Viktor Klippenstein, and Nico F. A. van der Vegt

J. Chem. Phys. 154, 191102 (2021)

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Temperature dependent electron–phonon coupling of Au resolved via lattice dynamics measured with sub-picosecond infrared pulses 

John A. Tomko, Sushant Kumar, Ravishankar Sundararaman, and Patrick E. Hopkins

Journal of Applied Physics 129, 193104 (2021)

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Reactive species driven oxidative modifications of peptides—Tracing physical plasma liquid chemistry   

Sebastian Wenske, Jan-Wilm Lackmann, Larissa Milena Busch, Sander Bekeschus, Thomas von Woedtke, and Kristian Wende

Journal of Applied Physics 129, 193305 (2021)

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Controlling magnetostructural transition and magnetocaloric effect in multi-component transition-metal-based materials 

Anis Biswas, N. A. Zarkevich, Y. Mudryk, Arjun K. Pathak, A. V. Smirnov, V. P. Balema, Duane D. Johnson, and V. K. Pecharsky

Journal of Applied Physics 129, 193901 (2021)

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Method to suppress antiferromagnetic skyrmion deformation in high speed racetrack devices   

P. E. Roy

Journal of Applied Physics 129, 193902 (2021)

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Analytic gradients for restricted active space second-order perturbation theory (RASPT2) 

Yoshio Nishimoto

J. Chem. Phys. 154, 194103 (2021)

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Connecting the quantum and classical mechanics simulation world: Applications of reactive step molecular dynamics simulations 

Myra Biedermann, Diddo Diddens, and Andreas Heuer

J. Chem. Phys. 154, 194105 (2021)

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Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods 

Yuan Xu, Ran Friedman, Wei Wu, and Peifeng Su

J. Chem. Phys. 154, 194106 (2021)

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Quantum computing for atomic and molecular resonances 

Teng Bian, and Sabre Kais

J. Chem. Phys. 154, 194107 (2021)

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Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation 

Thomas Weike, and Uwe Manthe

J. Chem. Phys. 154, 194108 (2021)

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Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition   

James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, and Martin Head-Gordon

J. Chem. Phys. 154, 194109 (2021)

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Photochemistry of NH2NO2 and implications for chemistry in the atmosphere 

Vincent J. Esposito, Tarek Trabelsi, and Joseph S. Francisco

J. Chem. Phys. 154, 194301 (2021)

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Second order corrections to the sputter yield of a curved surface   

R. Mark Bradley, and Gerhard Hobler

Journal of Applied Physics 129, 194301 (2021)

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How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example 

Jean Demaison, Natalja Vogt, Yan Jin, Rizalina Tama Saragi, Marcos Juanes, and Alberto Lesarri

J. Chem. Phys. 154, 194302 (2021)

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Temperature dependent size effects on crystal growth of nanorods revealed by molecular dynamics simulations 

Risheng Wang, Feifei Wang, Gongji Yang, Mingxu Wang, Lingti Kong, and Jinfu Li

Journal of Applied Physics 129, 194302 (2021)

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Three- and four-site models for heavy water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW     

Johanna-Barbara Linse, and Jochen S. Hub

J. Chem. Phys. 154, 194501 (2021)

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Role of water model on ion dissociation at ambient conditions     

Alec Wills, and Marivi Fernández-Serra

J. Chem. Phys. 154, 194502 (2021)

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Crystal growth in deeply undercooled Ni50Al50: Signature of the ordering sequence at the interface 

Qianjin Yang, Huashan Liu, and Hailong Peng

J. Chem. Phys. 154, 194503 (2021)

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Effect of ionic liquids in carbon nanotube bundles on CO2, H2S, and N2 separation from CH4: A computational study 

Behnoush Barzegar, and Farzaneh Feyzi

J. Chem. Phys. 154, 194504 (2021)

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The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water 

Christopher Arntsen, Chen Chen, Paul B. Calio, Chenghan Li, and Gregory A. Voth

J. Chem. Phys. 154, 194506 (2021)

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Behavior of S, SO, and SO3 on Pt (001), (011), and (111) surfaces: A DFT study 

Marietjie J. Ungerer, Cornelia G. C. E. van Sittert, and Nora H. de Leeuw

J. Chem. Phys. 154, 194701 (2021)

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Chemical kinetic mechanisms and scaling of two-dimensional polymers via irreversible solution-phase reactions 

Ge Zhang, Yuwen Zeng, Pavlo Gordiichuk, and Michael S. Strano

J. Chem. Phys. 154, 194901 (2021)

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Effect of local structure and stoichiometry on the dynamic behavior of bi-metal interfaces 

J. Chen, and S. J. Fensin

Journal of Applied Physics 129, 195101 (2021)

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Normal mode analysis of membrane protein dynamics using the vibrational subsystem analysis 

Yan Zhang, She Zhang, Jianhua Xing, and Ivet Bahar

J. Chem. Phys. 154, 195102 (2021)

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Influence of solution ionic strength on the stabilities of M20 loop conformations in apo E. coli dihydrofolate reductase 

C. Satheesan Babu, and Carmay Lim

J. Chem. Phys. 154, 195103 (2021)

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The effect of Cu and Mn elements on the mechanical properties of single-crystal CoCrFeNi-based high-entropy alloy under nanoindentation   

Yuming Qi, Tengwu He, and Miaolin Feng

Journal of Applied Physics 129, 195104 (2021)

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Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics 

Jing Hu, Zakary Wilde, Pedro Peralta, Christopher Muhich, and Jay Oswald

Journal of Applied Physics 129, 195106 (2021)

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Thermal and oxidation stability of TixW1−x diffusion barriers investigated by soft and hard x-ray photoelectron spectroscopy 

C. Kalha, S. Bichelmaier, N. K. Fernando, J. V. Berens, P. K. Thakur, T.-L. Lee, J. J. Gutiérrez Moreno, S. Mohr, L. E. Ratcliff, M. Reisinger, J. Zechner, M. Nelhiebel, and A. Regoutz

Journal of Applied Physics 129, 195302 (2021)

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Native oxide reconstructions on AlN and GaN (0001) surfaces   

Kelsey J. Mirrielees, J. Houston Dycus, Jonathon N. Baker, Pramod Reddy, Ramón Collazo, Zlatko Sitar, James M. LeBeau, and Douglas L. Irving

Journal of Applied Physics 129, 195304 (2021)

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Advanced method for electrical characterization of carrier-selective passivating contacts using transfer-length-method measurements under variable illumination   

L.-L. Senaud, P. Procel, G. Christmann, A. Descoeudres, J. Geissbühler, C. Allebé, N. Badel, P. Wyss, M. Boccard, O. Isabella, M. Zeman, S. Nicolay, M. Despeisse, C. Ballif, and B. Paviet-Salomon

Journal of Applied Physics 129, 195707 (2021)

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Phosphor-free InGaN nanopillar white LEDs by random clustering of mono-sized nanospheres 

Wai Yuen Fu, and Hoi Wai Choi

Appl. Phys. Lett. 118, 201106 (2021)

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Reducing high carrier concentration in rocksalt-AlxSc1-xN with Mg acceptor doping   

Krithika Upadhya, Dheemahi Rao, Bidesh Biswas, Rajendra Kumar, Vijay Bhatia, Ashalatha Indiradevi Kamalasanan Pillai, Magnus Garbrecht, and Bivas Saha

Appl. Phys. Lett. 118, 202107 (2021)

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Strong interlayer charge transfer due to exciton condensation in an electrically isolated GaAs quantum well bilayer 

Joonho Jang, Heun Mo Yoo, L. N. Pfeiffer, K. W. West, K. W. Baldwin, and Raymond C. Ashoori

Appl. Phys. Lett. 118, 202110 (2021)

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Effect of dipolar interaction on exceptional points in synthetic layered magnets 

T. Jeffrey, W. Zhang, and J. Sklenar

Appl. Phys. Lett. 118, 202401 (2021)

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Doping-related broadening of the density of states governs integer-charge transfer in P3HT   

Hannes Hase, Michael Berteau-Rainville, Somaiyeh Charoughchi, Emanuele Orgiu, and Ingo Salzmann

Appl. Phys. Lett. 118, 203301 (2021)

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Revisiting doping mechanisms of n-type organic materials with N-DMBI for thermoelectric applications: Photo-activation, thermal activation, and air stability 

Olivier Bardagot, Cyril Aumaître, Anthony Monmagnon, Jacques Pécaut, Pierre-Alain Bayle, and Renaud Demadrille

Appl. Phys. Lett. 118, 203904 (2021)

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Impact of formation process on the radiation properties of single-photon sources generated on SiC crystal surfaces   

Yasuto Hijikata, Shota Komori, Shunsuke Otojima, Yu-Ichiro Matsushita, and Takeshi Ohshima

Appl. Phys. Lett. 118, 204005 (2021)

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Three heavy water models are developed for different scenarios 

Researchers present three heavy water models modified from established light water models for simulating experiments that use deuterated water.

Yuen Yiu

Scilight 2021, 211102 (2021)

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Understanding Ionic Solutions More Clearly 

A systematic review of ionic solution simulations reconciles differences in published theories.

Alane Lim

Scilight 2021, 211103 (2021)

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