Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert 15 January 2022 Quantum Chemistry My Settings 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → Symmetry-dependent electronic structure transition in graphether nanoribbons        Yue Jiang, Yandong Guo, Hongli Zeng, Liyan Lin, and Xiaohong Yan AIP Advances 12, 015118 (2022) Read the article → 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) Read the article → Simulating stochastic adsorption of diluted solute molecules at interfaces    Jixin Chen AIP Advances 12, 015318 (2022) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → Ferroelectrics and photovoltaics in endohedral fullerenes-based van der Waals heterostructures  Jie Li, and Ruqian Wu Appl. Phys. Lett. 120, 023301 (2022) Read the article → 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) Read the article → 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) Read the article → A reciprocal-space formulation of surface hopping  Alex Krotz, and Roel Tempelaar J. Chem. Phys. 156, 024105 (2022) Read the article → Regularized second-order correlation methods for extended systems    Elisabeth Keller, Theodoros Tsatsoulis, Karsten Reuter, and Johannes T. Margraf J. Chem. Phys. 156, 024106 (2022) Read the article → 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) Read the article → A partially linearized spin-mapping approach for simulating nonlinear optical spectra    Jonathan R. Mannouch, and Jeremy O. Richardson J. Chem. Phys. 156, 024108 (2022) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → 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) Read the article → Xenon mobility in γ-uranium and uranium–molybdenum alloys  A. Rafi M. Iasir, and Karl D. Hammond Journal of Applied Physics 131, 025105 (2022) Read the article → 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) Read the article → 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) Read the article → Interactions between gas molecules and two-dimensional Ruddlesden–Popper halide perovskite  Lei Zhang, and Shaofeng Shao Journal of Applied Physics 131, 025307 (2022) Read the article → Self-trapped holes and polaronic acceptors in ultrawide-bandgap oxides  John L. Lyons Journal of Applied Physics 131, 025701 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 This email has been sent to znamenski.someunknown@blogger.com You are receiving this because you opted in to receive free content alerts from Scitation. Please do not reply to this email, this email address is not monitored. To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@scitation.org. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.