Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert 29 January 2022 Quantum Chemistry My Settings Second sound resonances in superfluid 3He–4He mixtures  T. G. Vikhtinskaya, N. O. Herashchenko, and K. E. Nemchenko Low Temperature Physics 48, 117 (2022) Read the article → Superconductivity in hole-doped germanium point contacts  N. V. Gamayunova, M. Kuzmiak, P. Szabó, P. Samuely, and Yu. G. Naidyuk Low Temperature Physics 48, 136 (2022) Read the article → Spin component in the nernst–Ettingshausen effect in metals with different band structure  Yu. N. Chiang (Tszyan), and M. O. Dzyuba Low Temperature Physics 48, 142 (2022) Read the article → Concentration, thermodynamic density of states, and entropy of electrons in semiconductor nanowires  G. Gulyamov, A. B. Davlatov, and Kh. N. Juraev Low Temperature Physics 48, 148 (2022) Read the article → Polymorphic transitions in highly compressed molecular nitrogen. Application of Mayer group expansion for solids  E. S. Yakub, and L. N. Yakub Low Temperature Physics 48, 165 (2022) Read the article → Quasi-classical trajectory investigation of H + SO2 → OH + SO reaction on full-dimensional accurate potential energy surface  Jie Qin, Jia Li, and Jun Li Chinese Journal of Chemical Physics 34, 649 (2021) Read the article → Impact of borate on structure of antifreeze glycoproteins  Feng-qin Long, Tan Jin, Ke-li Han, and Wei Zhuang Chinese Journal of Chemical Physics 34, 659 (2021) Read the article → Efficient selection of linearly independent atomic features for accurate machine learning potentials  Jun-fan Xia, Yao-long Zhang, and Bin Jiang Chinese Journal of Chemical Physics 34, 695 (2021) Read the article → GW/BSE nonadiabatic dynamics simulations on excited-state relaxation processes of zinc phthalocyanine-fullerene dyads: Roles of bridging chemical bonds  Wen-kai Chen, Xin-wei Sun, Qiu Fang, Xiang-yang Liu, and Gang-long Cui Chinese Journal of Chemical Physics 34, 704 (2021) Read the article → A new many-body expansion scheme for atomic clusters: Application to nitrogen clusters  Wei Yan, Yong-fa Zhu, Wei-yu Xie, Hong-wei Song, Chao-yang Zhang, and Ming-hui Yang Chinese Journal of Chemical Physics 34, 717 (2021) Read the article → Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations  Peter M. Felker, and Zlatko Bačić Chinese Journal of Chemical Physics 34, 728 (2021) Read the article → Selectivity of parvalbumin B protein binding to Ca2+ and Mg2+ at an ab initio QM/MM level using the reference-potential method  Shuwei Jin, Jia-Ning Wang, Yuanfei Xue, Pengfei Li, and Ye Mei Chinese Journal of Chemical Physics 34, 741 (2021) Read the article → Ab initio molecular dynamics simulation of liquid water with fragment-based quantum mechanical approach under periodic boundary conditions  Jinfeng Liu, and Xiao He Chinese Journal of Chemical Physics 34, 761 (2021) Read the article → Structural and bonding properties of AlnC4−/0 (n = 2–4) clusters: Anion photoelectron spectroscopy and theoretical calculations  Chao-jiang Zhang, Shuai-ting Yan, Hong-guang Xu, Xi-ling Xu, and Wei-jun Zheng Chinese Journal of Chemical Physics 34, 769 (2021) Read the article → Ab initio molecular dynamics study of adsorption of hydroxyl groups on graphene surface  Hong-de Liu, Nai-gui Liu, Dun-you Wang, and Jun-feng Ren Chinese Journal of Chemical Physics 34, 777 (2021) Read the article → Theoretical investigating mechanisms of drug-resistance generated by mutation-induced changes in influenza viruses  Song Luo, Xiaoyu Zhao, Yihui Wang, and Lili Duan Chinese Journal of Chemical Physics 34, 785 (2021) Read the article → The role of hydrogen bond in catalytic triad of serine proteases  Yani Chen, Wanqing Wei, Yanzi Zhou, and Daiqian Xie Chinese Journal of Chemical Physics 34, 797 (2021) Read the article → Halogen-driven bandgap opening in graphdiyne for overall photocatalytic water splitting  Zhonghui Wang, Jia Zhao, Qiang Wan, and Sen Lin Chinese Journal of Chemical Physics 34, 805 (2021) Read the article → Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations  Mingsong Shi, Xin Zhou, Yao Cai, Penghui Li, Dengxue Qin, Xinrong Yan, Meng Du, Shuo Li, and Dingguo Xu Chinese Journal of Chemical Physics 34, 814 (2021) Read the article → Three-dimensional diabatic potential energy surfaces of thiophenol with neural networks  Chaofan Li, Siting Hou, and Changjian Xie Chinese Journal of Chemical Physics 34, 825 (2021) Read the article → Ring polymer molecular dynamics of the C(1D)+H2 reaction on the most recent potential energy surfaces  Jianwei Cao, Yanan Wu, and Wensheng Bian Chinese Journal of Chemical Physics 34, 833 (2021) Read the article → Nucleation mechanism of iron in an external magnetic field  Yuqing Li, Wenbin Fan, Xi Li, Wei Ren, and Yongle Li Chinese Journal of Chemical Physics 34, 843 (2021) Read the article → Molecular dynamics insights into electron-catalyzed dissociation repair of cyclobutane pyrimidine dimer  Liang Gao, and Yuxiang Bu Chinese Journal of Chemical Physics 34, 850 (2021) Read the article → Three-dimensional ab initio potential energy surface and predicted spectra for the CH4-Ne complex  Xiao-Long Zhang, and Hui Li Chinese Journal of Chemical Physics 34, 874 (2021) Read the article → Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface  Fenfei Wei, Egidius W. F. Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, and Hua Guo Chinese Journal of Chemical Physics 34, 883 (2021) Read the article → Adiabatic terminator for fermionic hierarchical equations of motion  Daochi Zhang, Xu Ding, Hou-Dao Zhang, Xiao Zheng, and YiJing Yan Chinese Journal of Chemical Physics 34, 905 (2021) Read the article → Mutants only partially represent characteristics of calcium-release-activated calcium channel gating  Jun Huo, Ben-zhuo Lu, and Hao Dong Chinese Journal of Chemical Physics 34, 915 (2021) Read the article → Extensive numerical tests of leapfrog integrator in middle thermostat scheme in molecular simulations  Zhaoxi Sun, Payam Kalhor, Yang Xu, and Jian Liu Chinese Journal of Chemical Physics 34, 932 (2021) Read the article → State-to-state quantum dynamical study of H + Br2 → HBr + Br reaction  Chenyao Shang, Jun Chen, Xin Xu, Shu Liu, and Dong H. Zhang Chinese Journal of Chemical Physics 34, 949 (2021) Read the article → Coarse-grained molecular dynamics study based on TorchMD  Peijun Xu, Xiaohong Mou, Qiuhan Guo, Ting Fu, Hong Ren, Guiyan Wang, Yan Li, and Guohui Li Chinese Journal of Chemical Physics 34, 957 (2021) Read the article → High thermal conductivity and ultrahigh thermal boundary conductance of homoepitaxial AlN thin films      Gustavo Alvarez-Escalante, Ryan Page, Renjiu Hu, Huili Grace Xing, Debdeep Jena, and Zhiting Tian APL Materials 10, 011115 (2022) Read the article → Quantum spin Hall insulating phase and van Hove singularities in Zintl single-quintuple-layer AM2X2 (A = Ca, Sr, or Ba; M = Zn or Cd; X = Sb or Bi) family    Marku Nyevel R. Perez, Rovi Angelo B. Villaos, Liang-Ying Feng, Aniceto B. Maghirang, Chih-Peng Cheng, Zhi-Quan Huang, Chia-Hsiu Hsu, Arun Bansil, and Feng-Chuan Chuang Applied Physics Reviews 9, 011410 (2022) Read the article → Optimizing topological switching in confined 2D-Xene nanoribbons via finite-size effects    Muhammad Nadeem, Chao Zhang, Dimitrie Culcer, Alex R. Hamilton, Michael S. Fuhrer, and Xiaolin Wang Applied Physics Reviews 9, 011411 (2022) Read the article → Accuracy analysis of opacity models from transmission measurements in laser-produced plasmas  Y. Kurzweil, and N. Polack-Schupper Physics of Plasmas 29, 012704 (2022) Read the article → On the analyticity of electronic reduced densities for molecules  Thierry Jecko J. Math. Phys. 63, 013509 (2022) Read the article → The impact of hardware specifications on reaching quantum advantage in the fault tolerant regime        Mark Webber, Vincent Elfving, Sebastian Weidt, and Winfried K. Hensinger AVS Quantum Sci. 4, 013801 (2022) Read the article → Compatibility of eco-friendly insulating medium C6F12O and sealing material NBR    Xiajin Rao, Liping Zhu, Xiaoxing Zhang, Dajian Li, Fangyuan Han, Boya Peng, Changting Yu, Lei Zhang, Yi Su, Yufeng Lu, Shouxiao Ma, and Rui Li AIP Advances 12, 015028 (2022) Read the article → Fast inertial relaxation engine in the CRYSTAL code    Chiara Ribaldone, and Silvia Casassa AIP Advances 12, 015323 (2022) Read the article → Many-body effects for the Mg 2s XPS of MgO  Paul S. Bagus, Connie J. Nelin, C. R. Brundle, and B. Vincent Crist Journal of Vacuum Science & Technology A 40, 023203 (2022) Read the article → Cross-relaxation interactions in ZnO:Mn2+: The ground state optical pumping    D. V. Azamat, A. G. Badalyan, N. G. Romanov, M. Hrabovsky, L. Jastrabik, A. Dejneka, D. R. Yakovlev, and M. Bayer Appl. Phys. Lett. 120, 041104 (2022) Read the article → Linear strain and stress potential parameters for the three fundamental band to band transitions in β-Ga2O3  R. Korlacki, J. Knudtson, M. Stokey, M. Hilfiker, V. Darakchieva, and M. Schubert Appl. Phys. Lett. 120, 042103 (2022) Read the article → Clarification of the relative magnitude of exciton binding energies in ZnO and SnO2  Tao Shen, Kaike Yang, Baoying Dou, Su-Huai Wei, Yuanyue Liu, and Hui-Xiong Deng Appl. Phys. Lett. 120, 042105 (2022) Read the article → Ab initio study of ultrafast spin dynamics in Gdx(FeCo) alloys    J. K. Dewhurst, S. Shallcross, I. Radu, P. Elliott, C. v. Korff Schmising, and S. Sharma Appl. Phys. Lett. 120, 042401 (2022) Read the article → Experimental verification of semi-metallic band structure in PtSe2 via thermoelectric power measurements  Jeongmin Kim, Seonhye Youn, Joonho Bang, Hongjae Moon, Woosun Jang, Jong Wook Roh, Dong Hwan Kim, Joonyeon Chang, and Wooyoung Lee Appl. Phys. Lett. 120, 043103 (2022) Read the article → Ultrafast nonadiabatic dynamics of λ-DNA upon low energy proton irradiation  Zun-Yi Deng, Zhihua Hu, and Hong-Jian Feng Appl. Phys. Lett. 120, 043702 (2022) Read the article → Fabrication and magnetic properties of anisotropic SmCo3/Fe(Co) bulk nanocomposite magnets  Li Lou, Ming Li, Tiancong Li, Bo Jiang, Yingxin Hua, Jieqiong Gao, Jinyi Wang, Bo He, Jingdong Wang, Xiaohong Li, and Hai-Tian Zhang Journal of Applied Physics 131, 043904 (2022) Read the article → Initial state-selected scattering for the reactions H + CH4/CHD3 and F + CHD3 employing ring polymer molecular dynamics    A. Marjollet, L. Inhester, and R. Welsch J. Chem. Phys. 156, 044101 (2022) Read the article → Quantum-chemistry study of the ground and excited state absorption of distyrylbenzene: Multi vs single reference methods  Juan Carlos Roldao, Eliezer Fernando Oliveira, Begoña Milián-Medina, Johannes Gierschner, and Daniel Roca-Sanjuán J. Chem. Phys. 156, 044102 (2022) Read the article → A non-decomposable approximation on the complete density function space for the non-additive kinetic potential  Elias Polak, Cristina E. González-Espinoza, Martin J. Gander, and Tomasz A. Wesolowski J. Chem. Phys. 156, 044103 (2022) Read the article → Two-component density functional theory for muonic molecules: Inclusion of the electron–positive muon correlation functional  Mohammad Goli, and Shant Shahbazian J. Chem. Phys. 156, 044104 (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. 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