Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert April 2022 Quantum Chemistry My Settings Computational characterization of nanosystems    Xiongzhi Zeng, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li, and Jinlong Yang Chinese Journal of Chemical Physics 35, 1 (2022) Read the article → Ab initio nonadiabatic dynamics of semiconductor materials via surface hopping method  Yuli Lei, Haibo Ma, and Luis Vasquez Chinese Journal of Chemical Physics 35, 16 (2022) Read the article → Basis sets dependency in constructing spectroscopy-accuracy Ab Initio global electric dipole moment functions  Yu Zhai, and Hui Li Chinese Journal of Chemical Physics 35, 52 (2022) Read the article → High resolution laser excitation spectra and Franck-Condon factors of A2Π−X2Σ+ electronic transition of MgF  Jingwang Gu, Zengjun Xiao, Chunting Yu, Qiang Zhang, Yang Chen, and Dongfeng Zhao Chinese Journal of Chemical Physics 35, 58 (2022) Read the article → Adiabatic potential energy surfaces and photodissociation mechanisms for highly excited states of H2O    Feng An, Shanyu Han, Xixi Hu, Kaijun Yuan, and Daiqian Xie Chinese Journal of Chemical Physics 35, 104 (2022) Read the article → Solvent effects on excited-state relaxation dynamics of paddle-wheel BODIPY-Hexaoxatriphenylene conjugates: Insights from non-adiabatic dynamics simulations  Wen-Kai Chen, Ganglong Cui, and Xiang-Yang Liu Chinese Journal of Chemical Physics 35, 117 (2022) Read the article → Six-dimensional state-to-state quantum dynamics of H2/D2 scattering from Cu(100): Validity of site-averaging model    Liang Zhang, Lingjun Zhu, and Bin Jiang Chinese Journal of Chemical Physics 35, 143 (2022) Read the article → Product vibrational state distributions of F+CH3OH reaction on full-dimensional accurate potential energy surface  Meng Zhang, Yongfa Zhu, and Jun Li Chinese Journal of Chemical Physics 35, 153 (2022) Read the article → Generalized energy-based fragmentation approach for accurate binding energies and Raman spectra of methane hydrate clusters    Lei Zhang, Zheng Cheng, Wei Li, and Shuhua Li Chinese Journal of Chemical Physics 35, 167 (2022) Read the article → QM/MM study on enzymatic mechanism in sinigrin biosynthesis  Ya-Jie Guo, and Ya-Jun Liu Chinese Journal of Chemical Physics 35, 193 (2022) Read the article → Mode-specific quantum dynamics study of OH + H2S → H2O + SH reaction  Haipan Xiang, Yunpeng Lu, Hongwei Song, and Minghui Yang Chinese Journal of Chemical Physics 35, 200 (2022) Read the article → Kinetics and dynamics of the H(2S) + NO(X2Π) → N(4S) + OH(X2Π) Reaction: A quasi-classical trajectory study  Zhimo Wang, and Changjian Xie Chinese Journal of Chemical Physics 35, 207 (2022) Read the article → Electronic couplings for singlet oxygen photosensitization and its molecular orbital overlap description    Jiaying Chen, Tongmei Ma, Shuming Bai, and Qiang Shi Chinese Journal of Chemical Physics 35, 219 (2022) Read the article → Elucidating the role of network topology dynamics on the coil-stretch transition hysteresis in extensional flow of entangled polymer melts  Mahdi Boudaghi, M. Hadi Nafar Seddashti, Brian J. Edwards, and Bamin Khomami Journal of Rheology 66, 551 (2022) Read the article → General principles of secondary active transporter function      Oliver Beckstein, and Fiona Naughton Biophysics Rev. 3, 011307 (2022) Read the article → Domain wall depinning from FM/AFM interface defects by spin-polarized current    F. A. L. Andrade, F. V. S. Diniz, S. M. S. B. Martins, L. L. Oliveira, Ana L. Dantas, and A. S. Carriço AIP Advances 12, 035252 (2022) Read the article → Theoretical insights into the effects of RE doping on the structural, electronic, and optical properties of magnesium clusters    Xianghang Lu, Feng Gao, Yingying Chen, and Gang Jiang AIP Advances 12, 035348 (2022) Read the article → A molecular dynamics study of laser-excited gold      Jacob M. Molina, and T. G. White Matter and Radiation at Extremes 7, 036901 (2022) Read the article → Charge state distributions in dense plasmas  J. R. White, W. Johns, C. J. Fontes, N. M. Gill, N. R. Shaffer, and C. E. Starrett Physics of Plasmas 29, 043301 (2022) Read the article → Development and integration of photonic Doppler velocimetry as a diagnostic for radiation driven experiments on the Z-machine    K. J. Swanson, G. S. Jaar, D. C. Mayes, R. C. Mancini, V. V. Ivanov, A. L. Astanovitskiy, O. Dmitriev, A. W. Klemmer, C. De La Cruz, D. Dolan, A. Porwitzky, G. P. Loisel, and J. E. Bailey Review of Scientific Instruments 93, 043502 (2022) Read the article → Strain-modulated electronic transport in two-dimensional carbon allotropes    Ningjing Yang, Qingyuan Chen, Yafang Xu, Jinlong Luo, Hai Yang, and Guojun Jin AIP Advances 12, 045102 (2022) Read the article → Electronic properties and optical absorption of multi-layer phosphorene quantum rings    Feixia Liang, Botao Fu, Haiqing Xie, and Qiang Wang AIP Advances 12, 045303 (2022) Read the article → A heaving system with two separated oscillating water column units for wave energy conversion  Chen Wang, Siming Zheng, and Yongliang Zhang Physics of Fluids 34, 047103 (2022) Read the article → Role of intrinsic defects in cubic NaNbO3: A computational study based on hybrid density-functional theory  Lorenzo Villa, Elaheh Ghorbani, and Karsten Albe Journal of Applied Physics 131, 124106 (2022) Read the article → Excited states of chlorophyll a and b in solution by time-dependent density functional theory  Zhe Zhu, Masahiro Higashi, and Shinji Saito J. Chem. Phys. 156, 124111 (2022) Read the article → Hybrid quantum-classical simulations of magic angle spinning dynamic nuclear polarization in very large spin systems  Frédéric A. Perras, Scott L. Carnahan, Wei-Shang Lo, Charles J. Ward, Jiaqi Yu, Wenyu Huang, and Aaron J. Rossini J. Chem. Phys. 156, 124112 (2022) Read the article → General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides    Benjamin X. Shi, Venkat Kapil, Andrea Zen, Ji Chen, Ali Alavi, and Angelos Michaelides J. Chem. Phys. 156, 124704 (2022) Read the article → Distance-dependent resonance energy transfer in alkyl-terminated Si nanocrystal solids  Zhaohan Li, Zachary L. Robinson, Paolo Elvati, Angela Violi, and Uwe R. Kortshagen J. Chem. Phys. 156, 124705 (2022) Read the article → The equation of state and shock-driven decomposition of polymethylmethacrylate (PMMA)  Joshua D. Coe, Meghan Lentz, Kirill A. Velizhanin, J. Tinka Gammel, John Kaushagen, Keith Jones, and Kyle R. Cochrane Journal of Applied Physics 131, 125108 (2022) Read the article → Microscopic origins of anisotropy for the epitaxial growth of 3C-SiC (0001) vicinal surface: A kinetic Monte Carlo study  Wensen Ai, Xuejiang Chen, and Jianmei Feng Journal of Applied Physics 131, 125304 (2022) Read the article → Substrate orientation dependent characteristics of half-metallic and metallic superlattices [La0.7Sr0.3MnO3/LaNiO3]10  S. Das, R. G. Tanguturi, S. Ghosh, R. K. Dokala, R. Medwal, S. Gupta, Z. Yan, Y. Qi, R. S. Rawat, and S. Thota Journal of Applied Physics 131, 125305 (2022) Read the article → Persistent photoconductivity in a-IGZO thin films induced by trapped electrons and metastable donors    Chen Wang, Wenmo Lu, Fengnan Li, Haiyue Ning, and Fei Ma Journal of Applied Physics 131, 125709 (2022) Read the article → Working against the current to transport material through cell membranes  Secondary active transporters change between two states to move ions, nutrients, and waste across cells Ashley Piccone Scilight 2022, 131104 (2022) Read the article → Acceptor traps as the source of holes in p-type N-polar GaN/(AlN/AlGaN) superlattices  Athith Krishna, Aditya Raj, Nirupam Hatui, Stacia Keller, Steven Denbaars, and Umesh K Mishra Appl. Phys. Lett. 120, 132104 (2022) Read the article → Ultralow thermal conductivity and anharmonic rattling in two-dimensional WB4 monolayer  Xi Jiang, Zhen Zhang, Zhao Liu, Jing Wang, and Ying Liu Appl. Phys. Lett. 120, 132202 (2022) Read the article → Electric readout of Bloch sphere spanned by twisted magnon modes    Shaohua Yuan, Chaowei Sui, Jiyong Kang, and Chenglong Jia Appl. Phys. Lett. 120, 132402 (2022) Read the article → First-principles prediction of magnetic properties in Fe(Co,Ni)(C,N)0.5 alloys  Yohei Kota, and Akimasa Sakuma Appl. Phys. Lett. 120, 132405 (2022) Read the article → π-magnetism and spin-dependent transport in boron pair doped armchair graphene nanoribbons  Peina Zhang, Xinlu Li, Jianting Dong, Meng Zhu, Fanxing Zheng, and Jia Zhang Appl. Phys. Lett. 120, 132406 (2022) Read the article → Formation of tungsten carbide by focused ion beam process: A route to high magnetic field resilient patterned superconducting nanostructures  Himadri Chakraborti, Bhanu P. Joshi, Chanchal K. Barman, Aditya K. Jain, Buddhadeb Pal, Bikash C. Barik, Tanmay Maiti, Rüdiger Schott, Andreas D. Wieck, M. J. N. V. Prasad, S. Dhar, Hridis K. Pal, Aftab Alam, and K. Das Gupta Appl. Phys. Lett. 120, 132601 (2022) Read the article → N-doped Fe nanoparticles confined in carbon matrix for high-performance oxygen evolution reaction  Yong Yang, Ping Shi, Yinhui Hou, Mingyue Chen, Wenda Zhou, Zhenzhen Jiang, Hang Zhou, Xingfang Luo, Ting Yu, and Cailei Yuan Appl. Phys. Lett. 120, 133901 (2022) Read the article → Ab initio Cu alloy design for high-gradient accelerating structures  Gaoxue Wang, Evgenya I. Simakov, and Danny Perez Appl. Phys. Lett. 120, 134101 (2022) Read the article → Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions  Kushantha P. K. Withanage, Kamal Sharkas, J. Karl Johnson, John P. Perdew, Juan E. Peralta, and Koblar A. Jackson J. Chem. Phys. 156, 134102 (2022) Read the article → Spin–vibronic coupling in the quantum dynamics of a Fe(III) trigonal-bipyramidal complex  Kishan Kumar Dakua, Karunamoy Rajak, and Sabyashachi Mishra J. Chem. Phys. 156, 134103 (2022) Read the article → Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas  Brittany P. Harding, Zachary Mauri, and Aurora Pribram-Jones J. Chem. Phys. 156, 134104 (2022) Read the article → Behaviors of sodium and calcium ions at the borosilicate glass–water interface: Gaining new insights through an ab initio molecular dynamics study  Hicham Jabraoui, Thibault Charpentier, Stéphane Gin, Jean-Marc Delaye, and Rodolphe Pollet J. Chem. Phys. 156, 134501 (2022) Read the article → The electronic structures and p-type performance of group IA and VA atoms in NiO: A first principles study  S. W. Fan, and Yu Chen Journal of Applied Physics 131, 135701 (2022) Read the article → A hybrid density functional design of intermediate band semiconductor for photovoltaic application based on group IV elements (Si, Ge, Sn, and Pb)-doped CdIn2S4  Ping Chen, Hua Zhang, Pingying Tang, and Binbin Li Journal of Applied Physics 131, 135702 (2022) Read the article → Molecular dynamics study of the impact of a solid drop on a solid target    L. Soulard, Th. Carrard, and O. Durand Journal of Applied Physics 131, 135901 (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.