Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert January 2021 Quantum Chemistry My Settings Quasiclassical calculations of Landau level spectrum for 20.5-nm-wide H gTe quantum well: "extremum loop" model and effects of cubic symmetry    S. V. Gudina, A. S. Bogolubskiy, V. N. Neverov, K. V. Turutkin, N. G. Shelushinina, and M. V. Yakunin Low Temperature Physics 47, 7 (2021) Read the article → Quantum insulator in a semimetal channel on a single type II broken-gap heterointerface in high magnetic fields  K. D. Moiseev, K. Yu. Golenitskii, and N. S. Averkiev Low Temperature Physics 47, 19 (2021) Read the article → Deep state in the bandgap and photoluminescence of Zn1−xMnxO  V. I. Sokolov, N. B. Gruzdev, V. N. Churmanov, V. V. Menshenin, and G. A. Emelchenko Low Temperature Physics 47, 32 (2021) Read the article → Spin relaxation in spiral magnetic structures  Igor Lyapilin Low Temperature Physics 47, 85 (2021) Read the article → Investigating t∞ for bouncing balls    Paul J. Hatchell American Journal of Physics 89, 147 (2021) Read the article → Theoretical calculation on isotope shifts of N(I)  Yan Zhang, Qing-ning Lin, Tao Yang, Jian-ping Yin, and Hai-ling Wang Chinese Journal of Chemical Physics 33, 686 (2020) Read the article → Low-bias conductance mechanism of diarylethene isomers: A first-principle study  Ming-lang Wang, Guang-ping Zhang, Xiao-xiao Fu, and Chuan-kui Wang Chinese Journal of Chemical Physics 33, 697 (2020) Read the article → Coarse-grained free-energy simulations of conformational state transitions in an adenosine 5′-triphosphate-binding cassette exporter  Yun Huang, Hao-chen Xu, and Jie-lou Liao Chinese Journal of Chemical Physics 33, 712 (2020) Read the article → NeuDATool: An open source neutron data analysis tools, supporting GPU hardware acceleration, and across-computer cluster nodes parallel    Chang-li Ma, He Cheng, Tai-sen Zuo, Gui-sheng Jiao, Ze-hua Han, and Hong Qin Chinese Journal of Chemical Physics 33, 727 (2020) Read the article → Low-energy ferroelectric–paraelectric phase transitions of three-dimensional A(II)B(I)X3-type perovskite ferroelectrics: How to realize high phase transition temperatures    Jie Bie, Wei Fa, and Shuang Chen APL Materials 9, 010704 (2021) Read the article → Tailoring exchange bias in reentrant spin glass by ferromagnetic cluster size engineering    Fanghua Tian, Xiaoqin Ke, Kaiyan Cao, Dingchen Wang, Qizhong Zhao, Jianing Li, Zhiyong Dai, Dong Wang, Yin Zhang, Chao Zhou, Yu Wang, Wenliang Zuo, Minxia Fang, and Sen Yang APL Materials 9, 011104 (2021) Read the article → The role of entrance functionalization in carbon nanotube-based nanofluidic systems: An intrinsic challenge  Ran Tao, Xiang Gao, Dewu Lin, Yixuan Chen, Yakang Jin, Xibing Chen, Shuhuai Yao, Pingbo Huang, Jin Zhang, and Zhigang Li Physics of Fluids 33, 012015 (2021) Read the article → Simulation of femtosecond laser ablation and spallation of titanium film based on two-temperature model and molecular dynamics  Xumei Wang, Xia Ye, Hongbing Yao, Pengyu Wei, Fei Yin, Jiawei Cong, Yanqun Tong, Lin Zhang, and Weihua Zhu Journal of Laser Applications 33, 012047 (2021) Read the article → Design and characterization of a low-vibration laboratory with cylindrical inertia block geometry  Wenjie Gong, Yu Liu, Wan-Ting Liao, Joseph Gibbons, and Jennifer E. Hoffman Review of Scientific Instruments 92, 013703 (2021) Read the article → Thickness dependence of spin torque effect in Fe/MgO/Fe magnetic tunnel junction: Implementation of divide-and-conquer with first-principles calculation      Bao-Huei Huang, Chia-Chia Chao, and Yu-Hui Tang AIP Advances 11, 015036 (2021) Read the article → Magnetocrystalline anisotropy of α″–Fe16N2 under various DFT approaches    Peter Stoeckl, Przemyslaw Swatek, and Jian-Ping Wang AIP Advances 11, 015039 (2021) Read the article → Numerical simulation of magnetic skyrmions on flat lattices    V. Kapitan, E. Vasiliev, A. Perzhu, D. Kapitan, A. Rybin, A. Korol, K. Soldatov, and Yu. Shevchenko AIP Advances 11, 015041 (2021) Read the article → Prediction of structural, electronic and magnetic properties of full Heusler alloys Ir2YSi (Y = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) via first-principles calculation    Roshme Prakash, and G. Kalpana AIP Advances 11, 015042 (2021) Read the article → Deep-learning potential method to simulate shear viscosity of liquid aluminum at high temperature and high pressure by molecular dynamics    Yuqing Cheng, Han Wang, Shuaichuang Wang, Xingyu Gao, Qiong Li, Jun Fang, Hongzhou Song, Weidong Chu, Gongmu Zhang, Haifeng Song, and Haifeng Liu AIP Advances 11, 015043 (2021) Read the article → Investigation of device transport characteristics enhancement of In0.53Ga0.47As MOSFET through in situ NH3/N2 remote-plasma treatment    P. Huang, Q. H. Luc, A. Sibaja-Hernandez, C. W. Hsu, J. Y. Wu, H. L. Ko, N. A. Tran, N. Collaert, and E. Y. Chang AIP Advances 11, 015050 (2021) Read the article → Narrowing bandgap and enhanced mechanical and optoelectronic properties of perovskite halides: Effects of metal doping    Khandaker Monower Hossain, Md. Zahid Hasan, and Md. Lokman Ali AIP Advances 11, 015052 (2021) Read the article → Thermal stability and magnetization switching of composite free layer with perpendicular magnetic anisotropy    I. Volvach, E. E. Fullerton, and V. Lomakin AIP Advances 11, 015132 (2021) Read the article → Effect of Mo monoatomic interlayer on magnetic properties of in-plane anisotropic Nd-Fe-B/Mo/FeCo nanocomposite multilayered films    Kunihiro Koike, Kazuki Ohashi, Takuya Suzuki, Chihiro Okita, Nobuyuki Inaba, Hiroaki Kato, Masaru Itakura, Shigeo Hara, Yu Saito, Susumu Okubo, and Hitoshi Ohta AIP Advances 11, 015134 (2021) Read the article → First-principles prediction of rare-earth free permanent magnet: FeNi with enhanced magnetic anisotropy and stability through interstitial boron    D. Tuvshin, T. Ochirkhuyag, S. C. Hong, and D. Odkhuu AIP Advances 11, 015138 (2021) Read the article → Spontaneously formed quasicrystal grains in a pure metal    Zhengming Wang, Tzu-Yi Chang, and Donghua Xu AIP Advances 11, 015141 (2021) Read the article → Magnetic and electron paramagnetic resonance studies of Ln0.5Ca0.5MnO3 (Ln = Pr, Bi) manganite    K. N. Anuradha, and S. V. Bhat AIP Advances 11, 015144 (2021) Read the article → Formation of atomic fluorine anions in 12CaO·7Al2O3    Navaratnarajah Kuganathan, and Alexander Chroneos AIP Advances 11, 015146 (2021) Read the article → A computational study of the gas-phase pyruvic acid decomposition: Potential energy surfaces, temporal dependence, and rates    Michael Dave P. Barquilla, and Maricris L. Mayes AIP Advances 11, 015243 (2021) Read the article → Investigation of dissociative photoionization pathways for orientation-selected molecules by phase-controlled laser fields    Kenichi Okutsu, Naoaki Saito, and Hideki Ohmura AIP Advances 11, 015246 (2021) Read the article → Generation of excited species in a streamer discharge    Shirshak K. Dhali AIP Advances 11, 015247 (2021) Read the article → Monte Carlo simulation to study the effect of molecular spin state on the spatio-temporal evolution of equilibrium magnetic properties of magnetic tunnel junction based molecular spintronics devices    Andrew Grizzle, Christopher D'Angelo, and Pawan Tyagi AIP Advances 11, 015340 (2021) Read the article → Evaluation of void nucleation, growth, and coalescence parameters for HCP-Zr at extreme strain rates    Wengang Zhou, Wenjun Chen, and Jiajun Yuan AIP Advances 11, 015343 (2021) Read the article → Effect of low-concentration steam on carbon dioxide adsorption by bituminous coal    Zheng Hong Gao, and Jiren Wang AIP Advances 11, 015350 (2021) Read the article → Quantum dot lasers—History and future prospects  Justin C. Norman, Richard P. Mirin, and John E. Bowers Journal of Vacuum Science & Technology A 39, 020802 (2021) Read the article → Ionic self-diffusion coefficient and shear viscosity of high-Z materials in the hot dense regime    Yong Hou, Yang Jin, Ping Zhang, Dongdong Kang, Cheng Gao, Ronald Redmer, and Jianmin Yuan Matter and Radiation at Extremes 6, 026901 (2021) Read the article → Fingerprints of the electron skew scattering on paramagnetic impurities in semiconductor systems    M. A. Rakitskii, K. S. Denisov, I. V. Rozhansky, and N. S. Averkiev Appl. Phys. Lett. 118, 032105 (2021) Read the article → Maximizing spin–orbit torque efficiency of Ta(O)/Py via modulating oxygen-induced interface orbital hybridization  Liupeng Yang, Yining Fei, Kaiyuan Zhou, Lina Chen, Qingwei Fu, Liyuan Li, Chunjie Yan, Haotian Li, Youwei Du, and Ronghua Liu Appl. Phys. Lett. 118, 032405 (2021) Read the article → Ab initio interphase characteristics in HfO2 and ZrO2 and nucleation of the polar phase    Max Falkowski, and Alfred Kersch Appl. Phys. Lett. 118, 032905 (2021) Read the article → Improved thermoelectric performance of GeTe via efficient yttrium doping  Weihong Gao, Zihang Liu, Wenhao Zhang, Naoki Sato, Quansheng Guo, and Takao Mori Appl. Phys. Lett. 118, 033901 (2021) Read the article → When do short-range atomistic machine-learning models fall short?    Shuwen Yue, Maria Carolina Muniz, Marcos F. Calegari Andrade, Linfeng Zhang, Roberto Car, and Athanassios Z. Panagiotopoulos J. Chem. Phys. 154, 034111 (2021) Read the article → Effective structure of a system with continuous polydispersity  Palak Patel, Manoj Kumar Nandi, Ujjwal Kumar Nandi, and Sarika Maitra Bhattacharyya J. Chem. Phys. 154, 034503 (2021) Read the article → Time resolved x-ray diffraction in shock compressed systems  H. B. Radousky, M. R. Armstrong, and N. Goldman Journal of Applied Physics 129, 040901 (2021) Read the article → Full-frequency GW without frequency  Sylvia J. Bintrim, and Timothy C. Berkelbach J. Chem. Phys. 154, 041101 (2021) Read the article → Accurate first-order perturbation theory for fluids: uf-theory  Thijs van Westen, and Joachim Gross J. Chem. Phys. 154, 041102 (2021) Read the article → Anharmonic vibrational frequencies of ammonia borane (BH3NH3)  Brent R. Westbrook, E. Michael Valencia, Spencer C. Rushing, Gregory S. Tschumper, and Ryan C. Fortenberry J. Chem. Phys. 154, 041104 (2021) Read the article → Large thermal conductivity of boron suboxides despite complex structures    Jinghang Dai, and Zhiting Tian Appl. Phys. Lett. 118, 041901 (2021) Read the article → Self-compensation in heavily Ge doped AlGaN: A comparison to Si doping  Shun Washiyama, Kelsey J. Mirrielees, Pegah Bagheri, Jonathon N. Baker, Ji-Hyun Kim, Qiang Guo, Ronny Kirste, Yan Guan, M. Hayden Breckenridge, Andrew J. Klump, Pramod Reddy, Seiji Mita, Douglas L. Irving, Ramón Collazo, and Zlatko Sitar Appl. Phys. Lett. 118, 042102 (2021) Read the article → Characterizations of electronic and optical properties of Sb-based phase-change material stabilized by alloying Cr  Chao Chen, Jun Lin, Xianliang Mai, Chong Qiao, Hao Tong, Xiaomin Cheng, Songyou Wang, Cai-Zhuang Wang, Kai-Ming Ho, Ming Xu, and Xiangshui Miao Appl. Phys. Lett. 118, 042104 (2021) Read the article → Spin-memory loss induced by bulk spin–orbit coupling at ferromagnet/heavy-metal interfaces  Mijin Lim, and Hyun-Woo Lee Appl. Phys. Lett. 118, 042408 (2021) Read the article → Thermal transport in superconducting niobium nitride: A first-principles study  Zeyu Liu, and Tengfei Luo Appl. Phys. Lett. 118, 043102 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. 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