Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert April 2021 Quantum Chemistry My Settings An extended view for acoustofluidic particle manipulation: Scenarios for actuation modes and device resonance phenomenon for bulk-acoustic-wave devices  M. Bülent Özer, and Barbaros Çetin The Journal of the Acoustical Society of America 149, 2802 (2021) Read the article → The effective potential of an M-matrix  Marcel Filoche, Svitlana Mayboroda, and Terence Tao Journal of Mathematical Physics 62, 041902 (2021) Read the article → Investigation of thermocapillary migration of nanodroplets using molecular dynamics    M. Frank, M. Lappa, and P. Capobianchi Physics of Fluids 33, 042110 (2021) Read the article → New methodology for measuring electron density perturbations caused by plasma coherent modes using profile reflectometry: Magnitudes and radial profiles in DIII-D  L. Zeng, N. A. Crocker, T. L. Rhodes, and W. A. Peebles Review of Scientific Instruments 92, 043550 (2021) Read the article → A method of electron density of positive column diagnosis—Combining machine learning and Langmuir probe    Zhe Ding, Qiuyu Guan, Chengxun Yuan, Zhongxiang Zhou, and Zhenshen Qu AIP Advances 11, 045028 (2021) Read the article → Phases competition in half-doped La0.5-xDyxCa0.5-ySryMnO3 films    Y. F. Tang, A. M. Zhang, X. S. Wu, and Z. Y. Zhai AIP Advances 11, 045029 (2021) Read the article → Geometries and electronic states of iron trimer (Fe3) by CCSD and CCSD(T) calculations      Tetsuya Nakazawa AIP Advances 11, 045032 (2021) Read the article → Atomic configurations for materials research: A case study of some simple binary compounds    Tuoc N. Vu, Sanjeev K. Nayak, Nga T. T. Nguyen, S. Pamir Alpay, and Huan Tran AIP Advances 11, 045120 (2021) Read the article → Study on broadband low-frequency sound insulation of multi-channel resonator acoustic metamaterials    Chi Xu, Hui Guo, Yinghang Chen, Xiaori Dong, Hongling Ye, and Yansong Wang AIP Advances 11, 045321 (2021) Read the article → Dual artificial intelligence methods-based analysis of the impact of domain oscillations on functions of ficin protein      Katsuhiko Nishiyama AIP Advances 11, 045325 (2021) Read the article → The qualitative and quantitative analysis of adulteration in specialty coffee from Tanggamus lampung using UV-visible spectroscopy and chemometrics  Meinilwita Yulia, and Diding Suhandy AIP Conference Proceedings 2342, 100003 (2021) Read the article → Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene  Francisco Ballesteros, Shelbie Dunivan, and Ka Un Lao J. Chem. Phys. 154, 154104 (2021) Read the article → Illustration of a computational pipeline for evaluating cyclodextrin host–guest complex formation through conformational capture of bullvalene  Zahra Shadfar, Oussama Yahiaoui, Thomas A. Collier, Thomas Fallon, and Jane R. Allison J. Chem. Phys. 154, 154105 (2021) Read the article → Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory    Julien Roulet, and Jiří Vaníček J. Chem. Phys. 154, 154106 (2021) Read the article → Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra  Sebastian M. Thielen, Manuel Hodecker, Julia Piazolo, Dirk R. Rehn, and Andreas Dreuw J. Chem. Phys. 154, 154108 (2021) Read the article → Two-color two-dimensional terahertz spectroscopy: A new approach for exploring even-order nonlinearities in the nonperturbative regime    Michael Woerner, Ahmed Ghalgaoui, Klaus Reimann, and Thomas Elsaesser J. Chem. Phys. 154, 154203 (2021) Read the article → Experimental and theoretical study on p-aminophenylthyil radical geminate recombination in ionic liquids; analysis using the Smoluchowski–Collins–Kimball equation  Kaori Fujii, Tomoaki Yagi, Hiroshi Nakano, Hirofumi Sato, and Yoshifumi Kimura J. Chem. Phys. 154, 154504 (2021) Read the article → Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics  Fernan Saiz, Yenal Karaaslan, Riccardo Rurali, and Cem Sevik Journal of Applied Physics 129, 155105 (2021) Read the article → Mapping the evolution of Bi/Ge(111) empty states: From the wetting layer to pseudo-cubic islands    F. Goto, A. Calloni, G. Albani, A. Picone, A. Brambilla, C. Zucchetti, F. Bottegoni, M. Finazzi, L. Duò, F. Ciccacci, and G. Bussetti Journal of Applied Physics 129, 155310 (2021) Read the article → Bandgap engineering of layered mono-chalcogenides via pressure  Heqi Xiong, Ruiping Li, Yingchun Cheng, Guichuan Xing, and Wei Huang Journal of Applied Physics 129, 155703 (2021) Read the article → Machine learning meets chemical physics  Michele Ceriotti, Cecilia Clementi, and O. Anatole von Lilienfeld J. Chem. Phys. 154, 160401 (2021) Read the article → Hard x-ray photoemission study on strain effect in LaNiO3 thin films  K. Yamagami, K. Ikeda, A. Hariki, Y. Zhang, A. Yasui, Y. Takagi, Y. Hotta, T. Katase, T. Kamiya, and H. Wadati Appl. Phys. Lett. 118, 161601 (2021) Read the article → Photocatalytic and photoelectrochemical activities of strained BiVO4      Minseok Choi Appl. Phys. Lett. 118, 161901 (2021) Read the article → Demonstration of polarization-induced hole conduction in composition-graded AlInN layers grown by metalorganic chemical vapor deposition  Makoto Miyoshi, Taiki Nakabayashi, Haruka Takada, Takashi Egawa, and Tetsuya Takeuchi Appl. Phys. Lett. 118, 162102 (2021) Read the article → Identification of TO and LO phonons in cubic natBP, 10BP and 11BP crystals  Siqi Zhu, Wei Zheng, Xuefang Lu, Lu Cheng, Wenbin Zhong, and Feng Huang Appl. Phys. Lett. 118, 162106 (2021) Read the article → Room-temperature two-terminal magnetoresistance ratio reaching 0.1% in semiconductor-based lateral devices with L21-ordered Co2MnSi  K. Kudo, M. Yamada, S. Honda, Y. Wagatsuma, S. Yamada, K. Sawano, and K. Hamaya Appl. Phys. Lett. 118, 162404 (2021) Read the article → The indispensable role of orbital states in studying the magnetism of Mo-doped BaSnO3  Yingying Zhang, Yanan Wang, Zhangzhang Cui, Jianlin Wang, Haoliang Huang, Zhengping Fu, and Yalin Lu Appl. Phys. Lett. 118, 162408 (2021) Read the article → Band alignment and defects influence the electron–phonon heat transport mechanisms across metal interfaces  David H. Olson, Maria G. Sales, John A. Tomko, Teng-Fei Lu, Oleg V. Prezhdo, Stephen J. McDonnell, and Patrick E. Hopkins Appl. Phys. Lett. 118, 163503 (2021) Read the article → Design parameters for field-free spin–orbit torque switching of perpendicular synthetic antiferromagnets  BingJin Chen, James Lourembam, Hong Jing Chung, and Sze Ter Lim Journal of Applied Physics 129, 163901 (2021) Read the article → Role of octahedral deformation in the broad-band emission in Mn-doped lead halide perovskite: First-principles investigation for the case of CsPbX3 (X = Cl, Br, I)  Lingting Song, Le Huang, Wenbo Xiao, and Jingbo Li Appl. Phys. Lett. 118, 163901 (2021) Read the article → Unraveling exciton processes in Ir(ppy)3:CBP OLED films upon photoexcitation  Stephen Sanderson, George Vamvounis, Alan E. Mark, Paul L. Burn, Ronald D. White, and Bronson W. Philippa J. Chem. Phys. 154, 164101 (2021) Read the article → Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum    Daria Drwal, Ewa Pastorczak, and Katarzyna Pernal J. Chem. Phys. 154, 164102 (2021) Read the article → Ab initio molecular dynamics on quantum computers  Dmitry A. Fedorov, Matthew J. Otten, Stephen K. Gray, and Yuri Alexeev J. Chem. Phys. 154, 164103 (2021) Read the article → Spontaneous electron emission vs dissociation in internally hot silver dimer anions  P. Jasik, J. Franz, D. Kędziera, T. Kilich, J. Kozicki, and J. E. Sienkiewicz J. Chem. Phys. 154, 164301 (2021) Read the article → A full configuration interaction quantum Monte Carlo study of ScO, TiO, and VO molecules  Tonghuan Jiang, Yilin Chen, Nikolay A. Bogdanov, Enge Wang, Ali Alavi, and Ji Chen J. Chem. Phys. 154, 164302 (2021) Read the article → Conformational preferences of diallylamine: A rotational spectroscopic and theoretical study  Weslley G. D. P. Silva, Gabrielle Daudet, Sem Perez, Sven Thorwirth, and Jennifer van Wijngaarden J. Chem. Phys. 154, 164303 (2021) Read the article → Quantifying the effect of polar interactions on the behavior of binary mixtures: Phase, interfacial, and excess properties  Ismail I. I. Alkhatib, and Lourdes F. Vega J. Chem. Phys. 154, 164503 (2021) Read the article → The atomic structure and dynamics at the CaCO3 vaterite–water interface: A classical molecular dynamics study  Alicia Schuitemaker, Paolo Raiteri, and Raffaella Demichelis J. Chem. Phys. 154, 164504 (2021) Read the article → Searching local order parameters to classify water structures of ice Ih, Ic, and liquid  Hideo Doi, Kazuaki Z. Takahashi, and Takeshi Aoyagi J. Chem. Phys. 154, 164505 (2021) Read the article → Comparative study of single-atom gold and iridium on CeO2{111}  Cameron J. Owen, and Stephen J. Jenkins J. Chem. Phys. 154, 164703 (2021) Read the article → Effects of interfaces on structure and dynamics of water droplets on a graphene surface: A molecular dynamics study  Manish Maurya, Atanu K. Metya, Jayant K. Singh, and Shinji Saito J. Chem. Phys. 154, 164704 (2021) Read the article → Manipulation of CO adsorption over Me1/CeO2 by heterocation doping: Key roles of single-atom adsorption energy  Kota Murakami, Yuta Mizutani, Hiroshi Sampei, Atsushi Ishikawa, and Yasushi Sekine J. Chem. Phys. 154, 164705 (2021) Read the article → Confinement effects on the solvation structure of solvated alkaline metal cations in a single-digit 1T-MoS2 nanochannel: A first-principles study  Cheng Zhan, Yangyunli Sun, Fikret Aydin, Y. Morris Wang, and Tuan Anh Pham J. Chem. Phys. 154, 164706 (2021) Read the article → Characterization of MIPS in a suspension of repulsive active Brownian particles through dynamical features  José Martin-Roca, Raul Martinez, Lachlan C. Alexander, Angel Luis Diez, Dirk G. A. L. Aarts, Francisco Alarcon, Jorge Ramírez, and Chantal Valeriani J. Chem. Phys. 154, 164901 (2021) Read the article → Optimization of connection architectures and mass distributions for metamaterials with multiple resonators  Wenming Wei, Shuwei Ren, Dimitrios Chronopoulos, and Han Meng Journal of Applied Physics 129, 165101 (2021) Read the article → Site-selective dynamics of azidolysozyme  Seyedeh Maryam Salehi, and Markus Meuwly J. Chem. Phys. 154, 165101 (2021) Read the article → Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel        Sergio Pérez-Conesa, Eric G. Keeler, Dongyu Zhang, Lucie Delemotte, and Ann E. McDermott J. Chem. Phys. 154, 165102 (2021) Read the article → Effect of the initial temperature on the shock response of Cu50Zr50 bulk metallic glass by molecular dynamics simulation  Peng Wen, Brian Demaske, Douglas E. Spearot, Simon R. Phillpot, and Gang Tao Journal of Applied Physics 129, 165103 (2021) Read the article → How adding a single methylene to dihydrofolate reductase can change its conformational dynamics  Ryan W. Penhallurick, Alliyah Harold, Maya D. Durnal, and Toshiko Ichiye J. Chem. Phys. 154, 165103 (2021) Read the article → Hydrogen fuel conversion can be improved in bismuth vanadate  Strain can improve bismuth vanadate's production of clean energy. Alane Lim Scilight 2021, 171102 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. 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