Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert July 2022 Quantum Chemistry My Settings Pair-partitioned bulk localized states induced by topological band inversion  Peng Peng, Exian Liu, Bei Yan, Yuchen Peng, Aoqian Shi, Jianlan Xie, Hang Li, Yuanjiang Xiang, and Jianjun Liu Appl. Phys. Lett. 121, 011103 (2022) Read the article → Structural heterogeneity in non-crystalline Tex thin films  Bengisu Sari, Humberto Batiz, Chunsong Zhao, Ali Javey, D. C. Chrzan, and Mary C. Scott Appl. Phys. Lett. 121, 012101 (2022) Read the article → Motion of skyrmioniums with negligible deformation in synthetic antiferromagnets  Ziyang Yu, Bin Gong, Chenhuinan Wei, Rui Wang, Lun Xiong, Long You, Yue Zhang, Shiheng Liang, Zhihong Lu, and Rui Xiong Appl. Phys. Lett. 121, 012403 (2022) Read the article → Soft-mode-phonon-mediated insulator–superconductor transition in doped two-dimensional topological insulator RuC  Zhiyuan Wen, Jiaheng Li, Ziqiang Wang, Yong Xu, and Jing Zhu Appl. Phys. Lett. 121, 013102 (2022) Read the article → Regulating the electronic structure of cobalt phosphide via dual-metal doping engineering to trigger efficient hydrogen evolution    Fengting Luo, Xinzhu Shu, Xi Jiang, Ya Liu, Jianqiao Zhang, Xiaodeng Wang, and Shijian Chen Appl. Phys. Lett. 121, 013904 (2022) Read the article → Clustering, collision, and relaxation dynamics in pure and doped helium nanoclusters: Density- vs particle-based approaches  Ernesto García-Alfonso, Manuel Barranco, David A. Bonhommeau, Nadine Halberstadt, Martí Pi, and Florent Calvo J. Chem. Phys. 157, 014106 (2022) Read the article → Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B–F)  Lu T. Xu, and Thom H. Dunning J. Chem. Phys. 157, 014107 (2022) Read the article → Additive eigenvectors as optimal reaction coordinates, conditioned trajectories, and time-reversible description of stochastic processes    Sergei V. Krivov J. Chem. Phys. 157, 014108 (2022) Read the article → Successes and challenges in using machine-learned activation energies in kinetic simulations    I. Ismail, C. Robertson, and S. Habershon J. Chem. Phys. 157, 014109 (2022) Read the article → Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller systems  Yafu Guan, David R. Yarkony, and Dong H. Zhang J. Chem. Phys. 157, 014110 (2022) Read the article → Unified polarizable electrode models for open and closed circuits: Revisiting the effects of electrode polarization and different circuit conditions on electrode–electrolyte interfaces  Ken Takahashi, Hiroshi Nakano, and Hirofumi Sato J. Chem. Phys. 157, 014111 (2022) Read the article → Extraction of local spin-coupled states by second quantized operators  Kaho Nakatani, Masahiro Higashi, and Hirofumi Sato J. Chem. Phys. 157, 014112 (2022) Read the article → Intramolecular vibrational redistribution in formic acid and its deuterated forms  Antoine Aerts, Alex Brown, and Fabien Gatti J. Chem. Phys. 157, 014306 (2022) Read the article → Resonance and electrostatics making the difference in boron- and aluminum-halide structures and exchange reactivity  Gabriela Molina-Aguirre, Keith H. Pannell, and Balazs Pinter J. Chem. Phys. 157, 014307 (2022) Read the article → Crystal nucleation and growth processes in Cu-rich glass-forming Cu–Zr alloys    A. K. A. Lu, and D. V. Louzguine-Luzgin J. Chem. Phys. 157, 014506 (2022) Read the article → Prediction of high-temperature polymer dielectrics using a Bayesian molecular design model  Di-Fan Liu, Qi-Kun Feng, Yong-Xin Zhang, Shao-Long Zhong, and Zhi-Min Dang Journal of Applied Physics 132, 014901 (2022) Read the article → Significant variation of structural, electronic, magnetic, and polarized properties induced by strain in armchair MoSTe nanoribbon  Xinxin Wang, Gaojie Li, Haobo Liu, Wenyu Shi, Xiaohong Li, and Jianguo Wan Journal of Applied Physics 132, 015101 (2022) Read the article → Effect of electric field on water free energy in graphene nanochannel  Dezhao Huang, Shiwen Wu, Guoping Xiong, and Tengfei Luo Journal of Applied Physics 132, 015104 (2022) Read the article → On the structure of SbTeI  R. Sereika, R. Žaltauskas, Š. Varnagiris, M. Urbonavičius, F. Liu, Y. Ding, and D. Milčius Journal of Applied Physics 132, 015106 (2022) Read the article → 65 years of electron transfer  Chao-Ping Hsu, Leif Hammarström, and Marshall D. Newton J. Chem. Phys. 157, 020401 (2022) Read the article → Liquid–liquid criticality in the WAIL water model  Jack Weis, Francesco Sciortino, Athanassios Z. Panagiotopoulos, and Pablo G. Debenedetti J. Chem. Phys. 157, 024502 (2022) Read the article → Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling  Renxi Liu, Chunyi Zhang, Xinyuan Liang, Jianchuan Liu, Xifan Wu, and Mohan Chen J. Chem. Phys. 157, 024503 (2022) Read the article → Contact line friction and dynamic contact angles of a capillary bridge between superhydrophobic nanostructured surfaces  Eunsang Lee, and Florian Müller-Plathe J. Chem. Phys. 157, 024701 (2022) Read the article → Structural dynamics of light harvesting proteins, photosynthetic membranes, and cells observed by spectral editing solid-state NMR  Anjali Pandit J. Chem. Phys. 157, 025101 (2022) Read the article → Unraveling the mechanisms of aluminum solidification under hyper-gravity condition from molecular dynamics simulations  Xiaoshuai Guo, Xianglai Gan, Haiyang Niu, Bowen Huang, and Wangyu Hu Journal of Applied Physics 132, 025101 (2022) Read the article → Improved estimation for energy dissipation in biochemical oscillations  Zhiyu Cao, and Zhonghuai Hou J. Chem. Phys. 157, 025102 (2022) Read the article → Optical transitions of gallium vacancies in neutron irradiated β-Ga2O3  Suman Bhandari, Claudia Nardone, and M. E. Zvanut Journal of Applied Physics 132, 025701 (2022) Read the article → Spin manipulation by giant valley-Zeeman spin-orbit field in atom-thick WSe2        Xinhe Wang, Wei Yang, Wang Yang, Yuan Cao, Xiaoyang Lin, Guodong Wei, Haichang Lu, Peizhe Tang, and Weisheng Zhao Applied Physics Reviews 9, 031402 (2022) Read the article → Bonding-unsaturation-dependent superconductivity in P-rich sulfides      Xing Li, Xiaohua Zhang, Yong Liu, and Guochun Yang Matter and Radiation at Extremes 7, 048402 (2022) Read the article → Discovery of ferromagnetism in new multicomponent alloy Ti–Nb–Cr–Ru    Jiro Kitagawa, Masaki Fukuda, Satoshi Fukuda, Kenta Fujiki, Yuki Nakamura, and Terukazu Nishizaki APL Materials 10, 071101 (2022) Read the article → Homotopy transitions and 3D magnetic solitons    V. M. Kuchkin, and N. S. Kiselev APL Materials 10, 071102 (2022) Read the article → Bloch point dynamics in exchange-spring heterostructures    Michalis Charilaou APL Materials 10, 071103 (2022) Read the article → Thermodynamic investigation of phase transformation in Sn anode for magnesium batteries    Smobin Vincent, David Kleiven, Juan Maria Garcia Lastra, and Jin Hyun Chang APL Materials 10, 071104 (2022) Read the article → Evaluation of different particle-actuation modes in molecular dynamics and their impact on nanoscale flow behaviors  Qingshan Guan, Baochao Shan, Runxi Wang, Guang Feng, and Zhaoli Guo Physics of Fluids 34, 072006 (2022) Read the article → Method to determine the electron–ion temperature relaxation rate from test particle distributions  David J. Bernstein, and Scott D. Baalrud Physics of Plasmas 29, 072705 (2022) Read the article → A simple descriptor for magnetic classification of 2D MXene materials      Yi-Yan Song, Xu-Cai Wu, Shu-Zong Li, Qingde Sun, and Wei-Bing Zhang AIP Advances 12, 075106 (2022) Read the article → Axial thrust instability analysis and estimation theory of high speed centrifugal pump  Zuchao Zhu, Yanpi Lin, Xiaojun Li, Lulu Zhai, and Tong Lin Physics of Fluids 34, 075118 (2022) Read the article → Ab initio analysis of MxLa1−xB6 as a solar radiation shielding material    Satoshi Yoshio AIP Advances 12, 075205 (2022) Read the article → Building machine learning assisted phase diagrams: Three chemically relevant examples    Xabier Telleria-Allika, Jose M. Mercero, Xabier Lopez, and Jon M. Matxain AIP Advances 12, 075206 (2022) Read the article → Trapping the carrier in the spin-locked MoS2 atomic valley by absorption of chiral L-cysteine    Susmita Bhattacharya, Srishti Pal, D. V. S. Muthu, and A. K. Sood AIP Advances 12, 075308 (2022) Read the article → Flipping spins to enable ultralow power electronics  New method to manipulate spin currents at room temperature revealed. Alane Lim Scilight 2022, 271108 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 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.