Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert July 2021 Quantum Chemistry My Settings Crystallographic and morphological sensitivity of N2 activation over ruthenium  Hao Lin, Jin-xun Liu, Hong-jun Fan, and Wei-xue Li Chinese Journal of Chemical Physics 34, 263 (2021) Read the article → Huge tunneling magnetoresistance in magnetic tunnel junction with Heusler alloy Co2MnSi electrodes  Yu-jie Hu, Jing Huang, Jia-ning Wang, and Qun-xiang Li Chinese Journal of Chemical Physics 34, 273 (2021) Read the article → Electron momentum spectroscopy study on inner orbitals of methyl iodide  Min-fu Zhao, Shan-shan Niu, Qi-guo Tian, Jing Yang, Xu Shan, and Xiang-jun Chen Chinese Journal of Chemical Physics 34, 281 (2021) Read the article → On the bonding nature of noble gas compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)  Si-yuan Xian, Di-hao Tan, and An-yong Li Chinese Journal of Chemical Physics 34, 297 (2021) Read the article → Structural dynamics of amyloid β peptide binding to acetylcholine receptor and virtual screening for effective inhibitors  Yan-jun Hou, Xuan Zheng, Hong-mei Zhong, Feng Chen, Gui-yang Yan, and Kai-cong Cai Chinese Journal of Chemical Physics 34, 323 (2021) Read the article → Ligand binding and release investigated by contact-guided iterative multiple independent molecular dynamics simulations  Xin-fan Hua, Xin-zheng Du, and Zhi-yong Zhang Chinese Journal of Chemical Physics 34, 334 (2021) Read the article → Expanded porphyrin nanosheet for metal-free photocatalytic water splitting using visible light  Xiu-ling Li, and Bao-di Zhang Chinese Journal of Chemical Physics 34, 350 (2021) Read the article → Vocal fold dynamics in a synthetic self-oscillating model: Contact pressure and dissipated-energy dose  Mohsen Motie-Shirazi, Matías Zañartu, Sean D. Peterson, and Byron D. Erath The Journal of the Acoustical Society of America 150, 478 (2021) Read the article → In this issue: August 2021  Beth Parks American Journal of Physics 89, 745 (2021) Read the article → Perspective on exchange-coupled quantum-dot spin chains  Yadav P. Kandel, Haifeng Qiao, and John M. Nichol Appl. Phys. Lett. 119, 030501 (2021) Read the article → Recent progress on 2D magnets: Fundamental mechanism, structural design and modification      Xue Jiang, Qinxi Liu, Jianpei Xing, Nanshu Liu, Yu Guo, Zhifeng Liu, and Jijun Zhao Applied Physics Reviews 8, 031305 (2021) Read the article → Correlation between anion related defects and ion beam induced luminescence in Y4Zr3O12  Sruthi Mohan, Gurpreet Kaur, Sachin Kumar Srivastava, P. Magudapathy, C. David, and Amarendra Gangavarapu Appl. Phys. Lett. 119, 031901 (2021) Read the article → Halide ion migration in lead-free all-inorganic cesium tin perovskites  Gaoyu Liu, Ye Wu, Yang Liu, Bo Cai, Yuhui Dong, Shengli Zhang, and Haibo Zeng Appl. Phys. Lett. 119, 031902 (2021) Read the article → Magnetic field modulated photoelectric devices in ferromagnetic semiconductor CrXh (X = S/Se, h = Cl/Br/I) van der Waals heterojunctions  Yinlu Gao, Qinxi Liu, Yan Zhu, Xue Jiang, and Jijun Zhao Appl. Phys. Lett. 119, 032103 (2021) Read the article → Magnetization switching and deterministic nucleation in Co/Ni multilayered disks induced by spin–orbit torques  N. Figueiredo-Prestes, S. Krishnia, S. Collin, Y. Roussigné, M. Belmeguenai, S. M. Chérif, J. Zarpellon, D. H. Mosca, H. Jaffrès, L. Vila, N. Reyren, and J.-M. George Appl. Phys. Lett. 119, 032410 (2021) Read the article → Energy barriers for Dy and H penetrating graphene on 6H-SiC(0001) and freestanding bilayer graphene from first-principles calculations  Yong Han, James W. Evans, and Michael C. Tringides Appl. Phys. Lett. 119, 033101 (2021) Read the article → Thermoelectric performance of binary lithium-based compounds: Li3Sb and Li3Bi  Kunling Peng, Zizhen Zhou, Honghui Wang, Hong Wu, Jianjun Ying, Guang Han, Xu Lu, Guoyu Wang, Xiaoyuan Zhou, and Xianhui Chen Appl. Phys. Lett. 119, 033901 (2021) Read the article → Negative thermal expansion and itinerant ferromagnetism in Mn1.4Fe3.6Si3  Vikram Singh, and R. Nath Journal of Applied Physics 130, 033902 (2021) Read the article → Magnetodielectric coupling and multi-blocking effect in the Ising-chain magnet Sr2Ca2CoMn2O9  T. Basu, N. Sakly, A. Pautrat, F. Veillon, O. Pérez, V. Caignaert, B. Raveau, and V. Hardy Journal of Applied Physics 130, 034102 (2021) Read the article → Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre  Saeed Moayedpour, Derek Dardzinski, Shuyang Yang, Andrea Hwang, and Noa Marom J. Chem. Phys. 155, 034111 (2021) Read the article → Optimizing two-electron repulsion integral calculations with McMurchie–Davidson method on graphic processing unit  Yingqi Tian, Bingbing Suo, Yingjin Ma, and Zhong Jin J. Chem. Phys. 155, 034112 (2021) Read the article → Resistivity scaling in epitaxial MAX-phase Ti4SiC3(0001) layers  Minghua Zhang, Sushant Kumar, Ravishankar Sundararaman, and Daniel Gall Journal of Applied Physics 130, 034302 (2021) Read the article → Strain induced second-order Jahn–Teller reconstruction and magnetic moment modulation at monovacancy in graphene  Claire Andreasen, Tengyuan Hao, Julia Hatoum, and Zubaer M. Hossain Journal of Applied Physics 130, 034303 (2021) Read the article → The impact of water vapor on the OH reactivity toward CH3CHO at ultra-low temperatures (21.7–135.0 K): Experiments and theory  E. M. Neeman, D. González, S. Blázquez, B. Ballesteros, A. Canosa, M. Antiñolo, L. Vereecken, J. Albaladejo, and E. Jiménez J. Chem. Phys. 155, 034306 (2021) Read the article → The synthesis and characterization of a new diphosphine-protected gold hydride nanocluster  Jia Dong, Ze-Hua Gao, and Lai-Sheng Wang J. Chem. Phys. 155, 034307 (2021) Read the article → The vacuum ultraviolet absorption spectrum of norbornadiene: Vibrational analysis of the singlet and triplet valence states of norbornadiene by configuration interaction and density functional calculations  Michael H. Palmer, Søren Vrønning Hoffmann, Nykola C. Jones, Marcello Coreno, Monica de Simone, Cesare Grazioli, and R. Alan Aitken J. Chem. Phys. 155, 034308 (2021) Read the article → Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF  Pi A. B. Haase, Diewertje J. Doeglas, Alexander Boeschoten, Ephraim Eliav, Miroslav Iliaš, Parul Aggarwal, H. L. Bethlem, Anastasia Borschevsky, Kevin Esajas, Yongliang Hao, Steven Hoekstra, Virginia R. Marshall, Thomas B. Meijknecht, Maarten C. Mooij, Kees Steinebach, Rob G. E. Timmermans, Anno P. Touwen, Wim Ubachs, Lorenz Willmann, and Yanning Yin J. Chem. Phys. 155, 034309 (2021) Read the article → Adsorbate modification of electronic nonadiabaticity: H atom scattering from p(2 × 2) O on Pt(111)    Loïc Lecroart, Nils Hertl, Yvonne Dorenkamp, Hongyan Jiang, Theofanis N. Kitsopoulos, Alexander Kandratsenka, Oliver Bünermann, and Alec M. Wodtke J. Chem. Phys. 155, 034702 (2021) Read the article → Exponential and Gaussian traps in nano-TiO2 and their function in kinetics of the electron transfer to O2  Baoshun Liu, Liuyang Li, Zhizhou Wu, Xuedong Zhou, and Xiujian Zhao Journal of Applied Physics 130, 035102 (2021) Read the article → Broadband 2DES detection of vibrational coherence in the Sx state of canthaxanthin  Nila Mohan T. M., Chase H. Leslie, Sourav Sil, Justin B. Rose, Ryan W. Tilluck, and Warren F. Beck J. Chem. Phys. 155, 035103 (2021) Read the article → Anharmonic vibration of Ag atom in low lattice thermal conductivity chain structure phosphide Ag3SnP7    Masanobu Miyata Journal of Applied Physics 130, 035104 (2021) Read the article → The seven deadly sins: When computing crystal nucleation rates, the devil is in the details    Katarina E. Blow, David Quigley, and Gabriele C. Sosso J. Chem. Phys. 155, 040901 (2021) Read the article → Selfconsistent random phase approximation methods    Jason M. Yu, Brian D. Nguyen, Jeffrey Tsai, Devin J. Hernandez, and Filipp Furche J. Chem. Phys. 155, 040902 (2021) Read the article → High Curie temperatures in Gd-dihalide Janus monolayers  Shujing Li, Wei Jiang, Yuefei Hou, Fawei Zheng, Xiaohong Shao, and Ping Zhang Journal of Applied Physics 130, 043902 (2021) Read the article → Neural evolution structure generation: High entropy alloys      Conrard Giresse Tetsassi Feugmo, Kevin Ryczko, Abu Anand, Chandra Veer Singh, and Isaac Tamblyn J. Chem. Phys. 155, 044102 (2021) Read the article → Intersystem crossing pathways in [5]-, [7]-, and [9]cycloparaphenylenes  Akhil Chakravarthy Kakarlamudi, and Sivaranjana Reddy Vennapusa J. Chem. Phys. 155, 044301 (2021) Read the article → Elucidating the stabilities and properties of the thiolate-protected Au nanoclusters with detaching the staple motifs  Endong Wang, and Yi Gao J. Chem. Phys. 155, 044302 (2021) Read the article → Structural origin of thermal shrinkage in soda-lime silicate glass below the glass transition temperature: A theoretical investigation by microsecond timescale molecular dynamics simulations  Masahiro Shimizu, Teppei Murota, Shingo Urata, Yoichi Takato, Yuya Hamada, Akio Koike, Yasuhiko Shimotsuma, Koji Fujita, and Kiyotaka Miura J. Chem. Phys. 155, 044501 (2021) Read the article → Multiple evidences of dynamic heterogeneity in hydrophobic deep eutectic solvents  Akshay Malik, and Hemant K. Kashyap J. Chem. Phys. 155, 044502 (2021) Read the article → The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): An ab initio molecular dynamics study  Sarah I. Allec, Manh-Thuong Nguyen, Roger Rousseau, and Vassiliki-Alexandra Glezakou J. Chem. Phys. 155, 044702 (2021) Read the article → Interfacial stiffness of nematic–smectic B interface in Gay–Berne liquid crystals using capillary wave theory  Jagroop Kaur, and Debabrata Deb J. Chem. Phys. 155, 044901 (2021) Read the article → Ultra-low lattice thermal conductivity and high thermoelectric efficiency of K3AuO  Qi Zhong, Zhenhong Dai, Junping Wang, Yinchang Zhao, and Sheng Meng Journal of Applied Physics 130, 045101 (2021) Read the article → Wurtzite ScAlN, InAlN, and GaAlN crystals, a comparison of structural, elastic, dielectric, and piezoelectric properties  O. Ambacher, B. Christian, N. Feil, D. F. Urban, C. Elsässer, M. Prescher, and L. Kirste Journal of Applied Physics 130, 045102 (2021) Read the article → Synthetic frequency dimensions in dynamically modulated ring resonators      Luqi Yuan, Avik Dutt, and Shanhui Fan APL Photonics 6, 071102 (2021) Read the article → Active control of transport through nanopores  Cheng Lian, and Wei Zhong Physics of Fluids 33, 071907 (2021) Read the article → Molecular droplets vs bubbles: Effect of curvature on surface tension and Tolman length  Jun Wen, Daniele Dini, Haibao Hu, and Edward R. Smith Physics of Fluids 33, 072012 (2021) Read the article → A kinetic model of friction in strongly coupled strongly magnetized plasmas    Louis Jose, and Scott D. Baalrud Physics of Plasmas 28, 072107 (2021) Read the article → Nanoscale morphology of thin liquid films near the advancing contact line during condensation    Abbasali Abouei Mehrizi, Qiao Liu, and Hao Wang Physics of Fluids 33, 072109 (2021) Read the article → Electron holes in a κ distribution background with singularities    Fernando Haas Physics of Plasmas 28, 072110 (2021) Read the article → Key parameters for surface plasma wave excitation in the ultra-high intensity regime  S. Marini, P. S. Kleij, F. Amiranoff, M. Grech, C. Riconda, and M. Raynaud Physics of Plasmas 28, 073104 (2021) 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. 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