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 Alternative role of motif B in template dependent polymerase inhibition  Xueying Luo, Tiantian Xu, Xin Gao, and Lu Zhang Chinese Journal of Chemical Physics 35, 407 (2022) Read the article → Excited-state double proton transfer of 1,8-dihydroxy-2-naphthaldehyde: A MS-CASPT2//CASSCF study  Bin-Bin Xie, Ke-Xin Wang, Pei-Ke Jia, Xiang-Yang Liu, and Ganglong Cui Chinese Journal of Chemical Physics 35, 422 (2022) Read the article → Theoretical investigations on photodissociation dynamics of deuterated alkyl halides CD3CH2F  Shuangfei Gu, Chih-Hao Chin, Tong Zhu, and John Zeng Hui Zhang Chinese Journal of Chemical Physics 35, 431 (2022) Read the article → Effects of vibrational and rotational excitations on dissociative chemisorption dynamics of N2 on Fe(111)  Huixia Shi, Tianhui Liu, Yanlin Fu, Hao Wu, Bina Fu, and Dong H. Zhang Chinese Journal of Chemical Physics 35, 443 (2022) Read the article → Understanding photolysis of CH3ONO2 with on-the-fly nonadiabatic dynamics simulation at the ADC(2) level  Juanjuan Zhang, Jiawei Peng, Deping Hu, Chao Xu, and Zhenggang Lan Chinese Journal of Chemical Physics 35, 451 (2022) Read the article → EOM-CCSD-based neural network diabatic potential energy matrix for 1πσ*-mediated photodissociation of thiophenol    Siting Hou, Chaofan Li, Huixian Han, and Changjian Xie Chinese Journal of Chemical Physics 35, 461 (2022) Read the article → Theoretical study of hydrogen-bond interactions of CO2 in organic absorbent 1,3-diphenylguanidine  Yiqiu Wang, Han Gao, Yajing Li, Igor Ying Zhang, and Fei Xia Chinese Journal of Chemical Physics 35, 471 (2022) Read the article → Mode specificity dynamics of prototypical multi-channel H+CH3OH reaction on globally accurate potential energy surface  Dandan Lu, and Jun Li Chinese Journal of Chemical Physics 35, 481 (2022) Read the article → Interpretation of adiabatic and diabatic populations from trajectories of branching corrected surface hopping  Xin Guo, Jiabo Xu, Guijie Li, and Linjun Wang Chinese Journal of Chemical Physics 35, 488 (2022) Read the article → Boron-containing thermally activated delayed blue fluorescence materials via donor tuning: A theoretical study  Yan-Lin Ji, and Quan-Song Li Chinese Journal of Chemical Physics 35, 499 (2022) Read the article → Acoustic radiation force of a sphere with a hemispherically split boundary condition in a plane wave    Jie Wang, Xiaofeng Zhang, and Guangbin Zhang The Journal of the Acoustical Society of America 152, 501 (2022) Read the article → Physical properties of Si2Ge and SiGe2 in hexagonal symmetry: First-principles calculations  Ying-bo Zhao, Shi-xuan Lin, Qing-yang Fan, and Qi-dong Zhang Chinese Journal of Chemical Physics 35, 551 (2022) Read the article → Charge density in MAPbBr3 perovskite: Application of thermomodulated SCLC  Stevan Gavranovic, Jan Blahut, Oldrich Zmeskal, Jan Pospisil, and Ivaylo Zhivkov AIP Conference Proceedings 2488, 020006 (2022) Read the article → DFT calculations of thermo-mechanical properties of Be-chalcogenides  Bimal Kumar Sarkar AIP Conference Proceedings 2488, 020024 (2022) Read the article → On-surface synthesis and characterization of nitrogen-doped covalent-organic frameworks on Ag(111) substrate  Yong Zhang, Jianchen Lu, Baijin Li, Weiben Chen, Wei Xiong, Zilin Ruan, Hui Zhang, Shijie Sun, Long Chen, Lei Gao, and Jinming Cai J. Chem. Phys. 157, 031103 (2022) Read the article → Unraveling multi-state molecular dynamics in single-molecule FRET experiments. II. Quantitative analysis of multi-state kinetic networks      Oleg Opanasyuk, Anders Barth, Thomas-Otavio Peulen, Suren Felekyan, Stanislav Kalinin, Hugo Sanabria, and Claus A. M. Seidel J. Chem. Phys. 157, 031501 (2022) Read the article → Insights into TiO2 thin film photodegradation from Kelvin Probe AFM maps    Tuza Olukan, Jekaterina Sydorenko, Atanas Katerski, Mariam Al Mahri, Chia-Yun Lai, Abdulrahman Al-Hagri, Sergio Santos, and Matteo Chiesa Appl. Phys. Lett. 121, 031901 (2022) Read the article → Enhanced linearity of CaCu3Ti4O12 by changing energy band structure induced by Fe3+ doping for high temperature thermistor application  Ruifeng Wu, Mingsheng Ma, Su Zhang, Pengjun Zhao, Kai Li, Qing Zhao, Aimin Chang, and Bo Zhang Appl. Phys. Lett. 121, 032102 (2022) Read the article → Si doping mechanism in MOVPE-grown (100) β-Ga2O3 films    Ta-Shun Chou, Saud Bin Anooz, Raimund Grüneberg, Natasha Dropka, Jana Rehm, Thi Thuy Vi Tran, Klaus Irmscher, Palvan Seyidov, Wolfram Miller, Zbigniew Galazka, Martin Albrecht, and Andreas Popp Appl. Phys. Lett. 121, 032103 (2022) Read the article → Increasing the mobility and power-electronics figure of merit of AlGaN with atomically thin AlN/GaN digital-alloy superlattices  Nick Pant, Woncheol Lee, Nocona Sanders, and Emmanouil Kioupakis Appl. Phys. Lett. 121, 032105 (2022) Read the article → Anharmonic phonon scattering study in MnPS3 crystal by Raman spectroscopy  Sihan Yan, Wei Wang, Cheng Wang, Limin Chen, Xiaoqian Ai, Qiyun Xie, and Guofeng Cheng Appl. Phys. Lett. 121, 032203 (2022) Read the article → Precise measurement of correlation parameters driving optical transparency in CaVO3 thin film by steady state and time resolved terahertz spectroscopy  P. Anagha, Monu Kinha, Amit Khare, and D. S. Rana Journal of Applied Physics 132, 033102 (2022) Read the article → Negative capacitance regime in antiferroelectric PbZrO3  J. Doherty, K. A. Lynch, and I. Ponomareva Journal of Applied Physics 132, 034101 (2022) Read the article → Computing transition path theory quantities with trajectory stratification  Bodhi P. Vani, Jonathan Weare, and Aaron R. Dinner J. Chem. Phys. 157, 034106 (2022) Read the article → A local hybrid exchange functional approximation from first principles    Christof Holzer, and Yannick J. Franzke J. Chem. Phys. 157, 034108 (2022) Read the article → Challenges in predicting ΔrxnG in solution: The chelate effect  A. A. Mukadam, and A. L. L. East J. Chem. Phys. 157, 034109 (2022) Read the article → Information thermodynamics for deterministic chemical reaction networks  Emanuele Penocchio, Francesco Avanzini, and Massimiliano Esposito J. Chem. Phys. 157, 034110 (2022) Read the article → Cavity-induced non-adiabatic dynamics and spectroscopy of molecular rovibrational polaritons studied by multi-mode quantum models  Eric W. Fischer, and Peter Saalfrank J. Chem. Phys. 157, 034305 (2022) Read the article → Comparing four hard-sphere approximations for the low-temperature WCA melting line  Eman Attia, Jeppe C. Dyre, and Ulf R. Pedersen J. Chem. Phys. 157, 034502 (2022) Read the article → Local and diffusive dynamics of LiCl aqueous solutions in pristine and modified silica nanopores    S. Schneider, M. Brodrecht, H. Breitzke, T. Wissel, G. Buntkowsky, H. S. Varol, R. Brilmayer, A. Andrieu-Brunsen, and M. Vogel J. Chem. Phys. 157, 034503 (2022) Read the article → Calculating adsorption isotherms using the two-phase thermodynamic method and molecular dynamics simulations  Shubham Malviya, Joseph C. Tapia, and Peng Bai Journal of Applied Physics 132, 034701 (2022) Read the article → Probing electrolyte–silica interactions through simulations of the infrared spectroscopy of nanoscale pores  Hasini S. Senanayake, Jeffery A. Greathouse, and Ward H. Thompson J. Chem. Phys. 157, 034702 (2022) Read the article → Membrane shape deformation induced by curvature-inducing proteins consisting of chiral crescent binding and intrinsically disordered domains  Hiroshi Noguchi J. Chem. Phys. 157, 034901 (2022) Read the article → Observation of conformational dynamics in single light-harvesting proteins from cryptophyte algae    Raymundo Moya, Audrey C. Norris, Leah C. Spangler, Gregory D. Scholes, and Gabriela S. Schlau-Cohen J. Chem. Phys. 157, 035102 (2022) Read the article → Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)]  B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. Jakowski, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, and T. Frauenheim J. Chem. Phys. 157, 039901 (2022) Read the article → Numerical study of the influence of O2 admixture on the propagation and F-containing species distribution of He/CF4 atmospheric pressure plasma jet  Jie Liu, Lijun Wang, Runming Zhang, Zhuoxi Lian, and Zhiwei Wang Journal of Applied Physics 132, 043301 (2022) Read the article → Atomic insights into the size effect of glassy domain on the propagation of plastic deformation carriers in crystal-glass nanocomposite  Kefu Gan, and Dingshun Yan Journal of Applied Physics 132, 045103 (2022) Read the article → First principles study on the lattice thermal conductivity of α-phase Ga2O3    Gang Yang, Pedro Rojo Romeo, Aleksandra Apostoluk, and Bertrand Vilquin Journal of Vacuum Science & Technology A 40, 052801 (2022) Read the article → Metallic delafossite thin films for unique device applications      Takayuki Harada, and Yoshinori Okada APL Materials 10, 070902 (2022) Read the article → Quantum materials for energy-efficient neuromorphic computing: Opportunities and challenges      Axel Hoffmann, Shriram Ramanathan, Julie Grollier, Andrew D. Kent, Marcelo J. Rozenberg, Ivan K. Schuller, Oleg G. Shpyrko, Robert C. Dynes, Yeshaiahu Fainman, Alex Frano, Eric E. Fullerton, Giulia Galli, Vitaliy Lomakin, Shyue Ping Ong, Amanda K. Petford-Long, Jonathan A. Schuller, Mark D. Stiles, Yayoi Takamura, and Yimei Zhu APL Materials 10, 070904 (2022) Read the article → Chiral standing spin waves in skyrmion lattice    Andrii S. Savchenko, Vladyslav M. Kuchkin, Filipp N. Rybakov, Stefan Blügel, and Nikolai S. Kiselev APL Materials 10, 071111 (2022) Read the article → Mechanism of tangential Knudsen force at different Knudsen numbers    Clint John Cortes Otic, and Shigeru Yonemura Physics of Fluids 34, 072010 (2022) Read the article → Classical molecular dynamic simulations and modeling of inverse bremsstrahlung heating in low Z weakly coupled plasmas    R. Devriendt, and O. Poujade Physics of Plasmas 29, 073301 (2022) Read the article → Development of a resonant piezohydraulic hybrid actuator  Weidong Diao, Qiaosheng Pan, Yinghao Li, Junjian Zhang, and Zhihua Feng Review of Scientific Instruments 93, 075002 (2022) Read the article → TO(Γ) mode resonances in the rare-earth nitrides    W. F. Holmes-Hewett, R. G. Buckley, T. J. Butler, C. Pot, K. Van Koughnet, B. J. Ruck, and H. J. Trodahl AIP Advances 12, 075120 (2022) Read the article → Effects of transition metal doping on CsGeBr3 perovskite: First-principles study    Fahim Bin Selim, Alamgir Kabir, and Sadiq Shahriyar Nishat AIP Advances 12, 075122 (2022) Read the article → Optimization design of the acoustic metamaterial based on the co-simulation method    Bingfei Liu, and Fuxing Chen AIP Advances 12, 075317 (2022) Read the article → CH4 transport in micro–nano porous media associated with supercritical CO2 flooding  Jia Deng, Jiujiang Li, Lan Zhang, Fuquan Song, Dong Wang, and Hongjian Wang Physics of Fluids 34, 076112 (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. 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