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15 January 2022

Quantum Chemistry

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Design and characterization of a three-dimensional anisotropic additively manufactured pentamode material 

Colby W. Cushing, Matthew J. Kelsten, Xiaoshi Su, Preston S. Wilson, Michael R. Haberman, and Andrew N. Norris

The Journal of the Acoustical Society of America 151, 168 (2022)

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Controlling magnetic configuration in soft–hard bilayers probed by polarized neutron reflectometry     

Nan Tang, Jung-Wei Liao, Siu-Tat Chui, Timothy Ziman, Alexander J. Grutter, Kai Liu, Chih-Huang Lai, Brian J. Kirby, and Dustin A. Gilbert

APL Materials 10, 011107 (2022)

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A compendium and meta-analysis of flatband potentials for TiO2, ZnO, and SnO2 semiconductors in aqueous media   

Milan Y. Patel, Michael J. Mortelliti, and Jillian L. Dempsey

Chem. Phys. Rev. 3, 011303 (2022)

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Giant parametric amplification and spectral narrowing in atomically thin MoS2 nanomechanical resonators   

Jaesung Lee, Steven W. Shaw, and Philip X.-L. Feng

Applied Physics Reviews 9, 011404 (2022)

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Toward autonomous materials research: Recent progress and future challenges     

Joseph H. Montoya, Muratahan Aykol, Abraham Anapolsky, Chirranjeevi B. Gopal, Patrick K. Herring, Jens S. Hummelshøj, Linda Hung, Ha-Kyung Kwon, Daniel Schweigert, Shijing Sun, Santosh K. Suram, Steven B. Torrisi, Amalie Trewartha, and Brian D. Storey

Applied Physics Reviews 9, 011405 (2022)

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Transverse effect on liquid viscosity: A many-body dissipative particle dynamics simulation study 

Liuzhen Ren, Haibao Hu, Luyao Bao, Luo Xie, and Jun Wen

Physics of Fluids 34, 012006 (2022)

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Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches   

Gabriel L. S. Rodrigues, Elias Diesen, Johannes Voss, Patrick Norman, and Lars G. M. Pettersson

Structural Dynamics 9, 014101 (2022)

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Creation of a novel inverted charge density wave state   

Yingchao Zhang, Xun Shi, Mengxue Guan, Wenjing You, Yigui Zhong, Tika R. Kafle, Yaobo Huang, Hong Ding, Michael Bauer, Kai Rossnagel, Sheng Meng, Henry C. Kapteyn, and Margaret M. Murnane

Structural Dynamics 9, 014501 (2022)

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Dual spin filtering and negative differential resistance effects in vanadium doped zigzag phosphorene nanoribbons with different edge passivations   

H. H. Zhu, N. Liu, Y. L. Feng, K. L. Yao, and S. Y. Wang

AIP Advances 12, 015011 (2022)

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A pedagogical extension of the one-dimensional Schrödinger’s equation to symmetric proximity effect system film sandwiches   

B. J. Luke, and P. R. Broussard

AIP Advances 12, 015015 (2022)

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Theoretical and applied considerations in depth-integrated currents for third-generation wave models   

Clément Calvino, Tomasz Dabrowski, and Frederic Dias

AIP Advances 12, 015017 (2022)

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Symmetry-dependent electronic structure transition in graphether nanoribbons       

Yue Jiang, Yandong Guo, Hongli Zeng, Liyan Lin, and Xiaohong Yan

AIP Advances 12, 015118 (2022)

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Active control of Kagome lattice defect mode using point-ring defect engineering   

Yanhong Yao, Qieni Lu, Mingdi Zhang, and Haitao Dai

AIP Advances 12, 015317 (2022)

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Simulating stochastic adsorption of diluted solute molecules at interfaces   

Jixin Chen

AIP Advances 12, 015318 (2022)

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Emergent phenomena at oxide interfaces studied with standing-wave photoelectron spectroscopy   

Cheng-Tai Kuo, Giuseppina Conti, Julien E. Rault, Claus M. Schneider, Slavomír Nemšák, and Alexander X. Gray

Journal of Vacuum Science & Technology A 40, 020801 (2022)

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Achieving sub-diffraction spatial resolution using combined Fourier transform spectroscopy and nonlinear optical microscopy     

Megan A. Steves, and Kenneth L. Knappenberger

J. Chem. Phys. 156, 021101 (2022)

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Super-resolution and spectroscopic fingerprints achieved through pairing of technologies 

Fourier transform spectroscopy and nonlinear optical microscopy prove effective partners for improving spatial resolution.

Leigh Ann Green

Scilight 2022, 021102 (2022)

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Paving the way for mechanical fabrication of graphether nanoribbons 

Electronic properties of armchair-edged graphether nanoribbons revealed to be symmetry-dependent

Ben Ikenson

Scilight 2022, 021105 (2022)

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Full automation of research systems for materials science may be on the horizon 

Machine learning for hypothesis generation and artificial intelligence for decision-making may close the loop on scientific process

Ben Ikenson

Scilight 2022, 021110 (2022)

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Exploration of a large-scale reconstructed structure on GaN(0001) surface by Bayesian optimization 

A. Kusaba, Y. Kangawa, T. Kuboyama, and A. Oshiyama

Appl. Phys. Lett. 120, 021602 (2022)

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Unraveling the obscure electronic transition and tuning of Fermi level in Cu substituted Bi2Te3 compound 

Sambhab Dan, Shiv Kumar, Shovan Dan, Debarati Pal, S. Patil, Abhineet Verma, Satyen Saha, Kenya Shimada, and S. Chatterjee

Appl. Phys. Lett. 120, 022105 (2022)

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Spontaneous etching of B2O3 by HF gas studied using infrared spectroscopy, mass spectrometry, and density functional theory   

Austin M. Cano, Suresh Kondati Natarajan, Jonathan L. Partridge, Simon D. Elliott, and Steven M. George

Journal of Vacuum Science & Technology A 40, 022601 (2022)

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Thermal transport and mixed valence in ZrTe3 doped with Hf and Se 

Yu Liu, Zhixiang Hu, Xiao Tong, Denis Leshchev, Xiangde Zhu, Hechang Lei, Eli Stavitski, Klaus Attenkofer, and C. Petrovic

Appl. Phys. Lett. 120, 022601 (2022)

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Electronic and magnetic properties of quasi-one-dimensional osmium halide OsCl4 

Yang Zhang, Ling-Fang Lin, Adriana Moreo, and Elbio Dagotto

Appl. Phys. Lett. 120, 023101 (2022)

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First principles studies on infrared band structure and absorption of As/Sb lateral heterostructures 

Junsong Liu, Feng Tian, Dengkui Wang, Dan Fang, Xuan Fang, Hongbin Zhao, Xun Yang, Weijie Li, Jinhua Li, Xiaohua Wang, Zhipeng Wei, and Xiaohui Ma

Journal of Applied Physics 131, 023101 (2022)

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Effects of transition metal dopants on the electronic structure of potassium niobate 

E. G. Suter, Mohua Bhattacharya, Steven P. Lewis, and William M. Dennis

Journal of Applied Physics 131, 023102 (2022)

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Transition metal halide nanowires: A family of one-dimensional multifunctional building blocks   

Li Fu, Chanjuan Shang, Si Zhou, Yu Guo, and Jijun Zhao

Appl. Phys. Lett. 120, 023103 (2022)

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Narrow-linewidth diamond single-photon sources prepared via femtosecond laser 

Si Gao, Si-Yu Yin, Zhao-Xin Liu, Zong-Da Zhang, Zhen-Nan Tian, Qi-Dai Chen, Nian-Ke Chen, and Hong-Bo Sun

Appl. Phys. Lett. 120, 023104 (2022)

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Ferroelectrics and photovoltaics in endohedral fullerenes-based van der Waals heterostructures 

Jie Li, and Ruqian Wu

Appl. Phys. Lett. 120, 023301 (2022)

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Rationalizing charge carrier transport in ternary organic solar cells 

Haixia Hu, Xinyu Mu, Wei Qin, Kun Gao, Xiaotao Hao, and Hang Yin

Appl. Phys. Lett. 120, 023302 (2022)

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Stabilization of layered perovskite structures via strontium substitution in Ca3Ti2O7 revealed via elemental mapping 

Kosuke Kurushima, Hiroshi Nakajima, Shinya Mine, Hirofumi Tsukasaki, Masaya Matsuoka, Bin Gao, Sang-Wook Cheong, and Shigeo Mori

Journal of Applied Physics 131, 024102 (2022)

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A reciprocal-space formulation of surface hopping 

Alex Krotz, and Roel Tempelaar

J. Chem. Phys. 156, 024105 (2022)

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Regularized second-order correlation methods for extended systems   

Elisabeth Keller, Theodoros Tsatsoulis, Karsten Reuter, and Johannes T. Margraf

J. Chem. Phys. 156, 024106 (2022)

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Accurate parameterization of the kinetic energy functional for calculations using exact-exchange 

Shashikant Kumar, Babak Sadigh, Siya Zhu, Phanish Suryanarayana, Sebastian Hamel, Brian Gallagher, Vasily Bulatov, John Klepeis, and Amit Samanta

J. Chem. Phys. 156, 024107 (2022)

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A partially linearized spin-mapping approach for simulating nonlinear optical spectra   

Jonathan R. Mannouch, and Jeremy O. Richardson

J. Chem. Phys. 156, 024108 (2022)

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Accurate parameterization of the kinetic energy functional 

Shashikant Kumar, Edgar Landinez Borda, Babak Sadigh, Siya Zhu, Sebastian Hamel, Brian Gallagher, Vasily Bulatov, John Klepeis, and Amit Samanta

J. Chem. Phys. 156, 024110 (2022)

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Vibrational dynamics of iron pentacarbonyl in cryogenic matrices 

Raphaël Thon, Wutharath Chin, Didier Chamma, Mindaugas Jonusas, Jean-Pierre Galaup, and Claudine Crépin

J. Chem. Phys. 156, 024301 (2022)

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Benzvalyne: Real or imaginary? 

Kimberley N. Poland, Brent R. Westbrook, David H. Magers, Ryan C. Fortenberry, and Steven R. Davis

J. Chem. Phys. 156, 024302 (2022)

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A high-sensitivity liquid concentration-sensing structure based on a phoxonic crystal slot nanobeam 

Ke-Yu Li, Xiao-Wei Sun, Ting Song, Xiao-Dong Wen, Yi-Wen Wang, Xi-Xuan Liu, and Zi-Jiang Liu

Journal of Applied Physics 131, 024501 (2022)

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Controlling morphology in hybrid isotropic/patchy particle assemblies   

Srinivas Mushnoori, Jack A. Logan, Alexei V. Tkachenko, and Meenakshi Dutt

J. Chem. Phys. 156, 024501 (2022)

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Bridging atomistic simulations and thermodynamic hydration models of aqueous electrolyte solutions 

Xiangwen Wang, Simon L. Clegg, and Devis Di Tommaso

J. Chem. Phys. 156, 024502 (2022)

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Identifying nonadditive contributions to the hydrophobicity of chemically heterogeneous surfaces via dual-loop active learning 

Atharva S. Kelkar, Bradley C. Dallin, and Reid C. Van Lehn

J. Chem. Phys. 156, 024701 (2022)

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Automatic multi-objective optimization of coarse-grained lipid force fields using SwarmCG 

Charly Empereur-mot, Riccardo Capelli, Mattia Perrone, Cristina Caruso, Giovanni Doni, and Giovanni M. Pavan

J. Chem. Phys. 156, 024801 (2022)

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Anisotropic magnetic field effects in the re-oxidation of cryptochrome in the presence of scavenger radicals 

Jean Deviers, Fabien Cailliez, Aurélien de la Lande, and Daniel R. Kattnig

J. Chem. Phys. 156, 025101 (2022)

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Molecular dynamics study on the shock induced spallation of polyethylene 

M. A. N. Dewapriya, and R. E. Miller

Journal of Applied Physics 131, 025102 (2022)

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Xenon mobility in γ-uranium and uranium–molybdenum alloys 

A. Rafi M. Iasir, and Karl D. Hammond

Journal of Applied Physics 131, 025105 (2022)

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Raman spectroscopy of the Jahn–Teller phonons in a magnetic LaMnO3 thin film grown on KTaO3 

Giovanni Annur Safarina, Yong-Jin Kim, Heung-Sik Park, and Chan-Ho Yang

Journal of Applied Physics 131, 025302 (2022)

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Controlled CVD growth of ultrathin (MXene) flakes 

Merve Öper, Uǧur Yorulmaz, Cem Sevik, Feridun Ay, and Nihan Kosku Perkgöz

Journal of Applied Physics 131, 025304 (2022)

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Interactions between gas molecules and two-dimensional Ruddlesden–Popper halide perovskite 

Lei Zhang, and Shaofeng Shao

Journal of Applied Physics 131, 025307 (2022)

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Self-trapped holes and polaronic acceptors in ultrawide-bandgap oxides 

John L. Lyons

Journal of Applied Physics 131, 025701 (2022)

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