Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert February 2023 Quantum Chemistry MY SETTINGS > A solid-state failure of the Born–Oppenheimer approximation  According to a keystone principle of molecular physics, atoms striking semiconductor surfaces shouldn't excite surface electrons. But they do. Johanna L. Miller Physics Today 76, 16 (2023) Read the article → Effects of electrolyte anion adsorption on the activity and stability of single atom electrocatalysts  Tipaporn Patniboon, and Heine Anton Hansen Chem. Phys. Rev. 4, 011401 (2023) Read the article → Non-local order parameters for fermion chains via the partial transpose  L. P. Mayer J. Math. Phys. 64, 011903 (2023) Read the article → Resonance of "subhemispherical" water balloons: Shape analysis and frequency prediction      Chun-Ti Chang, and Ming-Siang Huang Physics of Fluids 35, 012122 (2023) Read the article → Lanthanum sulfide powder analyzed by XPS  Brian Butkus, Matthew Havel, Alexandros Kostogiannes, Andrew Howe, Myungkoo Kang, Romain Gaume, Kathleen A. Richardson, and Parag Banerjee Surface Science Spectra 30, 014001 (2023) Read the article → Validity of DFT-based spin-orbit torque calculation for perpendicular magnetic anisotropy in iron thin films    Bao-Huei Huang, Yi-Feng Lai, and Yu-Hui Tang AIP Advances 13, 015034 (2023) Read the article → Structural, conductivity, and complex impedance properties of the La0.7Ag0.3Mn1−xZnxO3 (x = 0 and x = 0.025) samples    S. Toumi, O. Hassayoun, Baazaoui Mohamed, Kh Farah, and M. Alanazi Meznah AIP Advances 13, 015221 (2023) Read the article → Blockchain in education  Akanksha Jangid, and Kanchan Patil AIP Conference Proceedings 2523, 020096 (2023) Read the article → A review of droplet bouncing behaviors on superhydrophobic surfaces: Theory, methods, and applications    He Wang, Hao Lu, and Wenjun Zhao Physics of Fluids 35, 021301 (2023) Read the article → Feasibility study of dative bond formation for bilayer silicon growth under excessive strain  Kumar Vishal, Zhonghang Ji, and Yan Zhuang Journal of Vacuum Science & Technology A 41, 022201 (2023) Read the article → Quadratic pseudospectrum for identifying localized states    Alexander Cerjan, Terry A. Loring, and Fredy Vides J. Math. Phys. 64, 023501 (2023) Read the article → High-dynamic-range microwave sensing using atomic Rabi resonances    Dong Hou, Chao Li, Fuyu Sun, Guangkun Guo, Ke Liu, Jie Liu, Xiaofeng Li, Peng Zhang, and Shougang Zhang Review of Scientific Instruments 94, 024702 (2023) Read the article → Underlying mechanism of the driving force for generating spin currents thermally in a ferrimagnetic insulator due to a temperature gradient    Masaaki Imamura, Hironori Asada, Yuya Kano, Ryota Matsuda, Daisuke Tashima, and Jiro Kitagawa AIP Advances 13, 025001 (2023) Read the article → Magnetocrystalline anisotropy energy and Gilbert damping of two-dimensional half-metallic RhX2 (X = I, Br, Cl) ferromagnets: Density functional theory study    Sunayana Bhardwaj, Bijoy K. Kuanr, and Ram Krishna Ghosh AIP Advances 13, 025002 (2023) Read the article → The effect of temperature and sulfolane concentration on aqueous electrolyte with molecular crowding: A molecular dynamics simulation study    Wenyu Zhang, Wei Gao, Lisha Zhang, Minghui Hu, Man Zhao, and Huajie Feng AIP Advances 13, 025117 (2023) Read the article → Influence of nano-indentation depth on the elastic–plastic transformation of 6H-SiC simulated    Nanxing Wu, Peng Jiang, Huiling Zhang, Xiaoyu Feng, and Qi Zheng AIP Advances 13, 025118 (2023) Read the article → Size-dependent magnetic properties of Mn-Co-NiO based heterostructured nanoparticles    Farhan Ishrak, Robert A. Mayanovic, and Mourad Benamara AIP Advances 13, 025209 (2023) Read the article → Phase stability and coercivity in La2Fe14B magnet    X. B. Liu, and I. C. Nlebedim AIP Advances 13, 025211 (2023) Read the article → Synthesis, crystal structure, and magnetic properties of CoMoFeAl and related compounds    Gavin Baker, Jax Wysong, Shah Valloppilly, Paul Shand, Pavel Lukashev, and Parashu Kharel AIP Advances 13, 025213 (2023) Read the article → Effect of grain size on the core loss of nanocrystalline Fe86B13Cu1 prepared by ultra-rapid annealing    H. Huang, R. Parsons, H. Tsukahara, M. Yano, T. Shoji, A. Kato, K. Ono, and K. Suzuki AIP Advances 13, 025304 (2023) Read the article → Constituent contribution to the magnetocrystalline anisotropy in Mn(Al1−xGax)    X. B. Liu, D. H. Ryan, and Z. Altounian AIP Advances 13, 025309 (2023) Read the article → Combinatorial dependence of magnetic printing characteristics in double magnet master media for energy-assisted magnetic recording    Takashi Komine AIP Advances 13, 025310 (2023) Read the article → Maximum energy product of exchange-coupled Sm(FeCo)12/α-Fe nanocomposite particle    Ryusei Uda, Kunihiro Koike, Nobuyuki Inaba, Hiroaki Kato, Masaru Itakura, Susumu Okubo, Hitoshi Ohta, and Hiroki Tsuchiura AIP Advances 13, 025311 (2023) Read the article → Verification of the generalized reduced-order particle-in-cell scheme in a radial–azimuthal E × B plasma configuration    F. Faraji, M. Reza, and A. Knoll AIP Advances 13, 025315 (2023) Read the article → Molecular modeling study and antifungal activity of some synthesized quinoline derivatives  Dhafer S. Zinad, Ghazwan A. Salman, Ahmed Mahal, and Fadhela M. Hussein AIP Conference Proceedings 2457, 030001 (2023) Read the article → A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges    Kaihang Shi, Edward R. Smith, Erik E. Santiso, and Keith E. Gubbins J. Chem. Phys. 158, 040901 (2023) Read the article → Revisiting the electronic and optical properties of SiO2 polymorphs by hybrid functional calculations    Jiaqi Chen, Zhaofu Zhang, Yuzheng Guo, and John Robertson Journal of Applied Physics 133, 044101 (2023) Read the article → Analytical derivative couplings within the framework of time-dependent density functional theory coupled with conductor-like polarizable continuum model: Formalism, implementation, and applications  Xunkun Huang, Zheng Pei, and WanZhen Liang J. Chem. Phys. 158, 044122 (2023) Read the article → Non-adiabatic ring polymer molecular dynamics in the phase space of the SU(N) Lie group  Duncan Bossion, Sutirtha N. Chowdhury, and Pengfei Huo J. Chem. Phys. 158, 044123 (2023) Read the article → Fine-structure excitation of CCS by He: Potential energy surface and scattering calculations  A. Godard Palluet, and F. Lique J. Chem. Phys. 158, 044303 (2023) Read the article → Diffusion and dynamics of noble gases in hydroquinone clathrate channels  Brais Rodríguez-García, Manuel M. Piñeiro, and Martín Pérez-Rodríguez J. Chem. Phys. 158, 044503 (2023) Read the article → Homogeneous nucleation of crystalline methane hydrate in molecular dynamics transition paths sampled under realistic conditions    A. Arjun, and Peter G. Bolhuis J. Chem. Phys. 158, 044504 (2023) Read the article → Electronic and optical properties of GaN/MoSe2 and its vacancy heterojunctions studied by first-principles  Lei Ma, Meng-Na Li, and Li-Li Zhang Journal of Applied Physics 133, 045307 (2023) Read the article → Effect of thickness (ZnO:B) prepare by LPCVD on the electrical and optical properties for Si solar cell application  Imad N. Kashkool, and Valentin P. Afanasiev AIP Conference Proceedings 2457, 050001 (2023) Read the article → Synthesis and characterization of ZnO: Fe3O4 films prepared by pulsed laser deposition  Sabah N. Mazhir, Shaymaa A. Qasim, and Nisreen Kh. Abdalameer AIP Conference Proceedings 2457, 050009 (2023) Read the article → Effected of spraying solution concentration on SnO2 films properties for photo-detector application  Radhiyah M. Aljarrah, and Huda Allawi Hamza AIP Conference Proceedings 2457, 050011 (2023) Read the article → Mapping resonance dynamics in water balloons  Resonant modes of water balloons mimic simpler dynamics in water drops. Avery Thompson Scilight 2023, 051102 (2023) Read the article → Indium arsenide single quantum dash morphology and composition for wavelength tuning in quantum dash lasers    R.-J. K. Obhi, S. W. Schaefer, C. E. Valdivia, J. R. Liu, Z. G. Lu, P. J. Poole, and K. Hinzer Appl. Phys. Lett. 122, 051104 (2023) Read the article → Fully electrical controllable spin-orbit torque based half-adder  Xiang Han, Yibo Fan, Dong Wang, Wei Wang, Lihui Bai, Yanxue Chen, Shishen Yan, and Yufeng Tian Appl. Phys. Lett. 122, 052404 (2023) Read the article → Sub-system self-consistency in coupled cluster theory  Karol Kowalski J. Chem. Phys. 158, 054101 (2023) Read the article → Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework  Kaushik D. Nanda, Sahil Gulania, and Anna I. Krylov J. Chem. Phys. 158, 054102 (2023) Read the article → Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method  Thomas A. Niehaus J. Chem. Phys. 158, 054103 (2023) Read the article → Toward more accurate adiabatic connection approach for multireference wavefunctions  Mikuláš Matoušek, Michał Hapka, Libor Veis, and Katarzyna Pernal J. Chem. Phys. 158, 054105 (2023) Read the article → Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations  Yoshifumi Nishimura, and Hiromi Nakai J. Chem. Phys. 158, 054106 (2023) Read the article → Non-negligible roles of charge transfer excitons in ultrafast excitation energy transfer dynamics of a double-walled carbon nanotube  Rui-Fang Xie, Jing-Bin Zhang, Yang Wu, Laicai Li, Xiang-Yang Liu, and Ganglong Cui J. Chem. Phys. 158, 054108 (2023) Read the article → Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics    Efstratios M. Kritikos, Aditya Lele, Adri C. T. van Duin, and Andrea Giusti J. Chem. Phys. 158, 054109 (2023) Read the article → Analytical potential energy surface and dynamics for the OH + CH3OH reaction  J. Espinosa-Garcia, and C. Rangel J. Chem. Phys. 158, 054302 (2023) Read the article → Photofragment imaging differentiates between one- and two-photon dissociation pathways in MgI+  Schuyler P. Lockwood, and Ricardo B. Metz J. Chem. Phys. 158, 054303 (2023) Read the article → High-density liquid (HDL) adsorption at the supercooled water/vapor interface and its possible relation to the second surface tension inflection point    Alexander Gorfer, Christoph Dellago, and Marcello Sega J. Chem. Phys. 158, 054503 (2023) Read the article → Micro-/macroscopic and density functional studies of the interactions between molybdenum trioxide and C60 molecule  Masato Nakaya, Takuya Kawai, Shinta Watanabe, and Jun Onoe J. Chem. Phys. 158, 054701 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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