Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert October 2022 Quantum Chemistry My Settings Study adsorption ability of pure single walled carbon nano tube to detection some toxic gases using DFT calculation  Saad Abbas Jasim, Eman Ahmed, Saif M. Al-Ghazaly, Mohammed A. Al-Seady, and Hayder M. Abduljalil AIP Conference Proceedings 2398, 020012 (2022) Read the article → Theoretical study of electronic structure and optical properties for ZnO thin film  Ahmed Th. Shihatha, Abdulhadi M. Ghelab, and Rafi A. Munfi AIP Conference Proceedings 2398, 020023 (2022) Read the article → Study of nuclear properties for the carbon (C) and oxygen (O) isotopes : Deformation parameters and root mean square radii  Duaa Abed Salim, and Sameera Ahmed Ebrahiem AIP Conference Proceedings 2398, 020029 (2022) Read the article → Structure and optical properties of Ag content polymeric blend  Ashraq Mohammed Kadim, Khalid Haneen Abass, and Ali Jawad Alrubaie AIP Conference Proceedings 2398, 020036 (2022) Read the article → Study the effect of the incorporation of silicon dioxide nanoparticles on improved performance of carboxymethyl cellulose physical characteristics  Yaqoob M. Jawad, Mahasin F. Hadi Al-Kadhemy, Jehan Abdul Sattar Salman, and Farah Jawad Kadhum AIP Conference Proceedings 2398, 020047 (2022) Read the article → Structural, and electronic properties of ZnX (X = S, Se, Te) by first-principles calculation  Iman A. Laim, Ahmed S. Jbara, and Hadey K. Mohamad AIP Conference Proceedings 2398, 020072 (2022) Read the article → Helium electron beam rf plasma for low-k surface functionalization  Ekaterina N. Voronina, Anastasia A. Sycheva, Alexander A. Solovykh, Olga V. Proshina, Tatyana V. Rakhimova, Alexander A. P. Palov, and Alexander T. Rakhimov Journal of Vacuum Science & Technology B 40, 062203 (2022) Read the article → Self-supported AlFeNiCoMo high-entropy alloy with micropillar array structure for efficient oxygen evolution reaction    Qianqian Wang, Yongjie Li, Yiyuan Yang, Xinyue Zhang, Yangbin Guo, Zhe Jia, and Baolong Shen APL Materials 10, 101106 (2022) Read the article → Role of Al additions in secondary phase formation in CoCrFeNi high entropy alloys    Elaf A. Anber, Nathan C. Smith, Peter K. Liaw, Christopher M. Wolverton, and Mitra L. Taheri APL Materials 10, 101108 (2022) Read the article → Asymmetry of wetting and de-wetting on high-friction surfaces originates from the same molecular physics      M. Pellegrino, and B. Hess Physics of Fluids 34, 102010 (2022) Read the article → Synchronizing the helicity of Rayleigh–Bénard convection by a tide-like electromagnetic forcing      Peter Jüstel, Sebastian Röhrborn, Sven Eckert, Vladimir Galindo, Thomas Gundrum, Rodion Stepanov, and Frank Stefani Physics of Fluids 34, 104115 (2022) Read the article → First principles calculation to investigate the structural, electronic, elastic, mechanical, and optical properties of K2NiP2 ternary compound    Mwende Mbilo, and Robinson Musembi AIP Advances 12, 105018 (2022) Read the article → Features of gate-tunable and photon-field-controlled optoelectronic processes in a molecular junction: Application to a ZnPc-based transistor      Elmar G. Petrov, Yevgen V. Shevchenko, Victor V. Gorbach, Svetlana Lyubchik, and Andriy Lyubchik AIP Advances 12, 105020 (2022) Read the article → The spontaneous polarization of In-doped κ-Ga2O3 by first-principles calculation    Fabi Zhang, Xu Liu, Juan Zhou, Qing Liao, Tangyou Sun, Xingpeng Liu, Ying Peng, Daoyou Guo, Peng Wang, and Haiou Li AIP Advances 12, 105115 (2022) Read the article → On the enhanced attractive load capacity of resonant flexural squeeze-film levitators    S. Ramanarayanan, and A. L. Sánchez AIP Advances 12, 105126 (2022) Read the article → Molecular dynamics study on the thermal conductivity of a single polyethylene chain: Strain dependence and potential models' effect    Tsuyoshi Ito, Hiroki Matsubara, Donatas Surblys, and Taku Ohara AIP Advances 12, 105223 (2022) Read the article → Frenkel exciton photodynamics of self-assembled monolayers of azobiphenyls  Eduarda Sangiogo Gil, Maurizio Persico, and Giovanni Granucci J. Chem. Phys. 157, 161101 (2022) Read the article → Magnetotransport around the Morin transition in α-Fe2O3 single crystals  L. Huang, C. F. Li, Y. S. Tang, L. Lin, W. J. Zhai, X. M. Cui, G. Z. Zhou, J. H. Zhang, Z. B. Yan, C. Chen, X. P. Jiang, C. L. Lu, and J.-M. Liu Journal of Applied Physics 132, 163903 (2022) Read the article → Optimizing the energy product of exchange-coupled soft/hard Zn0.2Fe2.8O4/SrFe12O19 magnets  O. T. L. Traistaru, P. Shyam, M. Christensen, and S. P. Madsen Journal of Applied Physics 132, 163904 (2022) Read the article → 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations    Ayaki Sunaga, Maen Salman, and Trond Saue J. Chem. Phys. 157, 164101 (2022) Read the article → A dynamical model for Brownian molecular motors driven by inelastic electron tunneling  Federico D. Ribetto, Sebastián E. Deghi, Hernán L. Calvo, and Raúl A. Bustos-Marún J. Chem. Phys. 157, 164102 (2022) Read the article → A perturbative approximation to DFT/MRCI: DFT/MRCI(2)  Simon P. Neville, and Michael S. Schuurman J. Chem. Phys. 157, 164103 (2022) Read the article → Interatomic force from neural network based variational quantum Monte Carlo  Yubing Qian, Weizhong Fu, Weiluo Ren, and Ji Chen J. Chem. Phys. 157, 164104 (2022) Read the article → Nonadiabatic transition paths from quantum jump trajectories  Michelle C. Anderson, Addison J. Schile, and David T. Limmer J. Chem. Phys. 157, 164105 (2022) Read the article → Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals  Frederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen, and Erik Donovan Hedegård J. Chem. Phys. 157, 164106 (2022) Read the article → Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA)  Sree Ganesh Balasubramani, Vamsee K. Voora, and Filipp Furche J. Chem. Phys. 157, 164107 (2022) Read the article → A comparison between the one- and two-step spin–orbit coupling approaches based on the ab initio density matrix renormalization group  Huanchen Zhai, and Garnet Kin-Lic Chan J. Chem. Phys. 157, 164108 (2022) Read the article → Relative energies without electronic perturbations via alchemical integral transform  Simon León Krug, Guido Falk von Rudorff, and O. Anatole von Lilienfeld J. Chem. Phys. 157, 164109 (2022) Read the article → Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles  Zheng Pei, Yuezhi Mao, Yihan Shao, and WanZhen Liang J. Chem. Phys. 157, 164110 (2022) Read the article → A laboratory frame density matrix for ultrafast quantum molecular dynamics  Margaret Gregory, Simon Neville, Michael Schuurman, and Varun Makhija J. Chem. Phys. 157, 164301 (2022) Read the article → All-electrical valley filtering in graphene systems (II): Numerical study of electron transport in valley valves  Jia-Huei Jiang, Ning-Yuan Lue, Feng-Wu Chen, and Yu-Shu G. Wu Journal of Applied Physics 132, 164302 (2022) Read the article → Experimental and theoretical investigation of the ArICl van der Waals complexes in the valence and ion-pair states  Sergei S. Lukashov, Ivan I. Martynov, Sergey A. Poretsky, Anatoly M. Pravilov, and Mariia M. Sivokhina J. Chem. Phys. 157, 164302 (2022) Read the article → Multistate electronic quenching: Nonadiabatic pathways in NO A 2Σ+ + 3 scattering    Clément Soulié, and Martin J. Paterson J. Chem. Phys. 157, 164304 (2022) Read the article → Optical properties of polar and nonpolar GaN/AlN multiquantum well systems—DFT study  Ashfaq Ahmad, Pawel Strak, Konrad Sakowski, Jacek Piechota, Paweł Kempisty, Agata Kamińska, and Stanisław Krukowski Journal of Applied Physics 132, 164306 (2022) Read the article → On cyclic plasticity of nanostructured dual-phase CoCrFeNiAl high-entropy alloy: An atomistic study  Ziyu Zhao, and Jinxing Liu Journal of Applied Physics 132, 164307 (2022) Read the article → Thermodynamics, formation dynamics, and structural correlations in the bulk amorphous phase of the phase-field crystal model    Shaho Abdalla, Andrew J. Archer, László Gránásy, and Gyula I. Tóth J. Chem. Phys. 157, 164502 (2022) Read the article → Resolving the odd–even oscillation of water dissociation at rutile TiO2(110)–water interface by machine learning accelerated molecular dynamics  Yong-Bin Zhuang, Rui-Hao Bi, and Jun Cheng J. Chem. Phys. 157, 164701 (2022) Read the article → Graphene/Cs2PbI2Cl2 van der Waals heterostructure with tunable Schottky barriers and contact types  Min Wang, Ting-Ping Hou, Kai-Ming Wu, and Heng-Fu Lin Journal of Applied Physics 132, 165101 (2022) Read the article → Aluminum Frenkel defects cause hysteresis in Al2O3/AlGaN capacitors  I. Deretzis, P. Fiorenza, T. Fazio, E. Schilirò, R. Lo Nigro, G. Greco, G. Fisicaro, F. Roccaforte, and A. La Magna Journal of Applied Physics 132, 165105 (2022) Read the article → Revealing the simultaneous increase in transient transmission and reflectivity in InN  Junjun Jia, Takashi Yagi, Mari Mizutani, Naoomi Yamada, and Toshiki Makimoto Journal of Applied Physics 132, 165702 (2022) Read the article → Local structures of phosphorus atoms implanted in crystalline diamond  Yasushi Hoshino, Yuhei Seki, and Kei Mitsuhara Journal of Applied Physics 132, 165704 (2022) Read the article → Verification of ideal dense matter equation of state by molecular dynamics simulation  Yang Li, Ti-Wei Xue, Chuan-Jin Su, and Zeng-Yuan Guo Journal of Applied Physics 132, 165901 (2022) Read the article → Volume-matched piezoelectric LaN/REN superlattices from first-principles    Xiaoqing Yang, Tianhao Su, Minglang Hu, Yongchang Li, Heng Gao, Fanhao Jia, Le Fang, Yangyang Chen, Bin Zhou, Haijun Su, L. Bellaiche, and Wei Ren Appl. Phys. Lett. 121, 172104 (2022) Read the article → Significant regulation of stress on the contribution of optical phonons to thermal conductivity in layered Li2ZrCl6: First-principles calculations combined with the machine-learning potential approach  Cheng-Wei Wu, Xue Ren, Shi-Yi Li, Yu-Jia Zeng, Wu-Xing Zhou, and Guofeng Xie Appl. Phys. Lett. 121, 172201 (2022) Read the article → Reducing energy barriers by multi-interface design on MXene with confined Fe-doped CoSe2 for ultra-efficient OER electrocatalysis  Yuxi Yuan, You Lian, Ting Yu, Yaohui Qu, Cailei Yuan, and Manman Guo Appl. Phys. Lett. 121, 173902 (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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