Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert May 2022 Quantum Chemistry My Settings Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics    Jun Chen, and Wei Zhuang Chinese Journal of Chemical Physics 35, 227 (2022) Read the article → Photo-induced ultrafast electron dynamics in anatase and rutile TiO2: Effects of electron-phonon interaction    Man Lian, Yu-Chen Wang, Shiping Peng, and Yi Zhao Chinese Journal of Chemical Physics 35, 270 (2022) Read the article → Vacuum ultraviolet free-electron laser photoionization mass spectrometry of alpha-pinene ozonolysis    Xiangyu Zang, Zhaoyan Zhang, Chong Wang, Tiantong Wang, Huijun Zheng, Hua Xie, Jiayue Yang, Dongxu Dai, Guorong Wu, Weiqing Zhang, Gang Li, Xueming Yang, and Ling Jiang Chinese Journal of Chemical Physics 35, 281 (2022) Read the article → Effect of solvent polarity on excited-state double proton transfer process of 1,5-dihydroxyanthraquinone  Zheng-Ran Wang, Li-Xia Zhu, Xing-Lei Zhang, Bo Li, Yu-Liang Liu, Yong-Feng Wan, Qi Li, Yu Wan, Hang Yin, and Ying Shi Chinese Journal of Chemical Physics 35, 289 (2022) Read the article → Roaming dynamics of H+C2D2 reaction on fundamental-invariant neural network potential energy surface    Yuyao Bai, Yan-Lin Fu, Yong-Chang Han, Bina Fu, and Dong H. Zhang Chinese Journal of Chemical Physics 35, 295 (2022) Read the article → Full-dimensional potential energy surfaces of ground (X̃2 A′) and excited (Ã2 A″) electronic States of HCO and absorption spectrum  Qixin Chen, Shanyu Han, Xixi Hu, and Daiqian Xie Chinese Journal of Chemical Physics 35, 303 (2022) Read the article → Low-lying isomers of (TiO2)n (n=2−8) clusters  Binli Wang, Abubakar Sadiq Abdullahi, Yahui Wang, and Hong-Jun Fan Chinese Journal of Chemical Physics 35, 311 (2022) Read the article → Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2  Su-jun Ji, Zhi-ling Ding, Hang Yin, Dao-yuan Zheng, and Jin-feng Zhao Chinese Journal of Chemical Physics 35, 322 (2022) Read the article → Regulation of excited-state intramolecular proton transfer process and photophysical properties for benzoxazole isothiocyanate fluorescent dyes by changing atomic electronegativity  Hongling Zhang, Qingtong Liu, Yiying Wang, Zhe Tang, and Panwang Zhou Chinese Journal of Chemical Physics 35, 331 (2022) Read the article → Time-dependent quantum wave packet calculation for reaction on ab Initio potential energy surface  Hong-yu Ma, Cheng-yuan Zhang, Yu-zhi Song, Feng-cai Ma, and Yong-qing Li Chinese Journal of Chemical Physics 35, 338 (2022) Read the article → Non-adiabatic couplings induced complex-forming mechanism in H+MgH+ → Mg++H2 reaction  Bayaer Buren, Ye Mao, Zijiang Yang, and Maodu Chen Chinese Journal of Chemical Physics 35, 345 (2022) Read the article → K-means find density peaks in molecular conformation clustering    Guiyan Wang, Ting Fu, Hong Ren, Peijun Xu, Qiuhan Guo, Xiaohong Mou, Yan Li, and Guohui Li Chinese Journal of Chemical Physics 35, 353 (2022) Read the article → A mechanistic switch in C−H bond activation by elusive FeV(O)(TAML) reaction intermediate: A theoretical study  Anran Zhou, Zhiqiang Fu, Xuanyu Cao, Yufen Zhao, and Yong Wang Chinese Journal of Chemical Physics 35, 383 (2022) Read the article → Molecular qubits based on photogenerated spin-correlated radical pairs for quantum sensing    Tomoyasu Mani Chem. Phys. Rev. 3, 021301 (2022) Read the article → Strategies for accessing photosensitizers with extreme redox potentials    Dooyoung Kim, and Thomas S. Teets Chem. Phys. Rev. 3, 021302 (2022) Read the article → Molecular insight of the interface evolution of silicon carbide under hyperthermal atomic oxygen impact  Zhiliang Cui, Jin Zhao, Guice Yao, Zhihui Li, and Dongsheng Wen Physics of Fluids 34, 052101 (2022) Read the article → Horizontal dam-break flow past a blocking-drag region    I. Eames, and T. Robinson Physics of Fluids 34, 052104 (2022) Read the article → Sensitive dependence of photoionization for highly charged H-like ion on the plasma environments  G. P. Zhao, C. Chen, L. Liu, Z. B. Chen, Y. Y. Qi, and J. G. Wang Physics of Plasmas 29, 053301 (2022) Read the article → Positron scattering from hydrogen atom in quantum plasmas: S-wave resonance states  Nirvik Masanta, Arijit Ghoshal, and Yew Kam Ho Physics of Plasmas 29, 053505 (2022) Read the article → Molecular dynamics simulation of kinetic boundary conditions and evaporation/condensation coefficients of direct-contact condensation in two-phase jet    Ying Zhou, and YuLong Li AIP Advances 12, 055010 (2022) Read the article → Ab initio calculation of silicon monovacancy defect in amorphous-SiO2/Si interface    Pei Yao, Yu Song, Pei Li, and Xu Zuo AIP Advances 12, 055108 (2022) Read the article → Orbital projection technique to explore the materials genomes of optical susceptibilities    ZhenHua Li, Shuiquan Deng, Myung-Hwan Whangbo, and Hong-Gang Luo AIP Advances 12, 055206 (2022) Read the article → Tunable skyrmion–edge interaction in magnetic multilayers by interlayer exchange coupling      Kai Wu, Sheng Yang, Yuelei Zhao, Xue Liang, Xiangjun Xing, and Yan Zhou AIP Advances 12, 055210 (2022) Read the article → On the estimation of bulk viscosity of dilute nitrogen gas using equilibrium molecular dynamics approach  Bhanuday Sharma, Rakesh Kumar, Prateek Gupta, Savitha Pareek, and Ashish Singh Physics of Fluids 34, 057104 (2022) Read the article → Oxide glasses under pressure: Recent insights from experiments and simulations    Tao Du, Søren S. Sørensen, Theany To, and Morten M. Smedskjaer Journal of Applied Physics 131, 170901 (2022) Read the article → Complex analysis of divergent perturbation theory at finite temperature  Yi Sun, and Hugh G. A. Burton J. Chem. Phys. 156, 171101 (2022) Read the article → Modeling magnetization processes in steel under stress using magnetic objects  T. W. Krause, A. K. Krause, P. R. Underhill, and M. Kashefi Journal of Applied Physics 131, 171101 (2022) Read the article → Quantum plasmonics of few electrons in strongly confined doped semiconducting oxide: A DFT + U study of ZnGaO  D. Dada, G. Kurian, and M. D. Mochena Journal of Applied Physics 131, 173101 (2022) Read the article → Anisotropic magnetostructural transition in epitaxial Mn–Ni–Co–Ti Heusler alloy thin film  Yechao Ling, Yong Hu, Xiaodan Chi, Jiawei Chen, Haobo Wang, Ben Niu, Di Wu, Mingxiang Xu, Zhida Han, Jun Du, and Qingyu Xu Journal of Applied Physics 131, 173902 (2022) Read the article → Basis-set correction for coupled-cluster estimation of dipole moments  Diata Traore, Julien Toulouse, and Emmanuel Giner J. Chem. Phys. 156, 174101 (2022) Read the article → An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models  Michał Hapka, Katarzyna Pernal, and Hans Jørgen Aa. Jensen J. Chem. Phys. 156, 174102 (2022) Read the article → Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI)  Benjamin Schröder, and Guntram Rauhut J. Chem. Phys. 156, 174103 (2022) Read the article → Computation of flexoelectric coefficients of a MoS2 monolayer with a model of self-consistently distributed effective charges and dipoles  Yida Yang, Laurent Hirsinger, and Michel Devel J. Chem. Phys. 156, 174104 (2022) Read the article → DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding  John P. Pederson, and Jesse G. McDaniel J. Chem. Phys. 156, 174105 (2022) Read the article → Effects of electronic correlation on the high harmonic generation in helium: A time-dependent configuration interaction singles vs time-dependent full configuration interaction study  Aleksander P. Woźniak, Michał Przybytek, Maciej Lewenstein, and Robert Moszyński J. Chem. Phys. 156, 174106 (2022) Read the article → Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells  Brianna L. Greenstein, Danielle C. Hiener, and Geoffrey R. Hutchison J. Chem. Phys. 156, 174107 (2022) Read the article → Reformulation of thermally assisted-occupation density functional theory in the Kohn–Sham framework  Shu-Hao Yeh, Weitao Yang, and Chao-Ping Hsu J. Chem. Phys. 156, 174108 (2022) Read the article → Independent trajectory mixed quantum-classical approaches based on the exact factorization  Jong-Kwon Ha, and Seung Kyu Min J. Chem. Phys. 156, 174109 (2022) Read the article → Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo    Ankit Mahajan, Joonho Lee, and Sandeep Sharma J. Chem. Phys. 156, 174111 (2022) Read the article → Imaginary-time hierarchical equations of motion for thermodynamic variables  Jiaji Zhang, and Yoshitaka Tanimura J. Chem. Phys. 156, 174112 (2022) Read the article → Electron transfer and spin–orbit coupling: Can nuclear motion lead to spin selective rates?  Suraj S. Chandran, Yanze Wu, Hung-Hsuan Teh, David H. Waldeck, and Joseph E. Subotnik J. Chem. Phys. 156, 174113 (2022) Read the article → Nucleic acid folding simulations using a physics-based atomistic free energy model    Chi H. Mak J. Chem. Phys. 156, 174114 (2022) Read the article → Nonadiabatic instanton rate theory beyond the golden-rule limit    George Trenins, and Jeremy O. Richardson J. Chem. Phys. 156, 174115 (2022) Read the article → Electronic energies from coupled fermionic "Zombie" states' imaginary time evolution    Oliver A. Bramley, Timothy J. H. Hele, and Dmitrii V. Shalashilin J. Chem. Phys. 156, 174116 (2022) Read the article → Does the composition in PtGe clusters play any role in fighting CO poisoning?  Andoni Ugartemendia, Jose M. Mercero, Abel de Cózar, and Elisa Jimenez-Izal J. Chem. Phys. 156, 174301 (2022) Read the article → Micro-damage evolution under intensive dynamic loading and its influence on constitutive and state equations for nanocrystalline NiTi alloy through molecular dynamics  Yehui Cui, Xiangguo Zeng, Junfeng Xiao, and Fang Wang Journal of Applied Physics 131, 174301 (2022) Read the article → Intramolecular hydrogen bonding analysis  Taylor Harville, and Mark S. Gordon J. Chem. Phys. 156, 174302 (2022) Read the article → Non-asymptotic quantum scattering theory to design high-mobility lateral transition-metal dichalcogenide heterostructures  Sathwik Bharadwaj, Ashwin Ramasubramaniam, and L. R. Ram-Mohan Journal of Applied Physics 131, 174302 (2022) Read the article → Electronic and mechanical anharmonicities in the vibrational spectra of the H-bonded, cryogenically cooled X− · HOCl (X=Cl, Br, I) complexes: Characterization of the strong anionic H-bond to an acidic OH group  Santino J. Stropoli, Thien Khuu, Mark A. Boyer, Natalia V. Karimova, Coire F. Gavin-Hanner, Sayoni Mitra, Anton L. Lachowicz, Nan Yang, R. Benny Gerber, Anne B. McCoy, and Mark A. Johnson J. Chem. Phys. 156, 174303 (2022) Read the article → Modeling magnesium surfaces and their dissolution in an aqueous environment using an implicit solvent model  Alex Aziz, and Javier Carrasco J. Chem. Phys. 156, 174702 (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. 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