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 Radon diffraction theorem for plane wave ultrasound imaging    Hans-Martin Schwab, and Richard Lopata The Journal of the Acoustical Society of America 153, 1015 (2023) Read the article → Atomistic simulations for investigation of substrate effects on lipid in-source fragmentation in secondary ion mass spectrometry      Michael J. Taylor, Hoshin Kim, William Kew, Amity Andersen, Arunima Bhattacharjee, Mark H. Engelhard, and Christopher R. Anderton Biointerphases 18, 011003 (2023) Read the article → Asymptotic profiles and singular limits for the viscoelastic damped wave equation with memory of type I  Wenhui Chen, and Yan Liu J. Math. Phys. 64, 021504 (2023) Read the article → Reactive-dynamic characteristics of a nanobubble collapse near a solid boundary using molecular dynamic simulation    Marzieh Ghoohestani, Sasan Rezaee, Ebrahim Kadivar, and Mohammad Amin Esmaeilbeig Physics of Fluids 35, 022003 (2023) Read the article → Molecular dynamics study of SiO2 nanohole etching by fluorocarbon ions  Charisse Marie D. Cagomoc, Michiro Isobe, and Satoshi Hamaguchi Journal of Vacuum Science & Technology A 41, 023001 (2023) Read the article → Hydrogen molecule adsorption and sensing on lanthanide (La) doped/decorated carbon nanotube and graphene structures  Numan Yuksel, Ahmet Kose, Derya Düzenli, and M. Ferdi Fellah Journal of Vacuum Science & Technology A 41, 023202 (2023) Read the article → Numerical investigation of solitary wave breaking over a slope based on multi-phase smoothed particle hydrodynamics  Fang He, Yifan Zhang, Haonan Jiang, and Can Huang Physics of Fluids 35, 023313 (2023) Read the article → Ab initio comparison of spin-transport properties in MgO-spaced ferrimagnetic tunnel junctions based on Mn3Ga and Mn3Al    M. Stamenova, P. Stamenov, and N. Baadji AIP Advances 13, 025016 (2023) Read the article → Low vibration design of a variable leakage flux PM motor considering multiple operating conditions    Teng Liu, Li Quan, Deyang Fan, Xiaoyong Zhu, Zixuan Xiang, Wenjie Fan, and Xue Zhou AIP Advances 13, 025134 (2023) Read the article → Electro-osmotic flow of generalized Maxwell fluids in triangular microchannels based on distributed order time fractional constitutive model    Limei Cao, Cong Li, Botong Li, Xinhui Si, and Jing Zhu AIP Advances 13, 025146 (2023) Read the article → Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics method    Jianxin Zhu, and Jian-Ping Wang AIP Advances 13, 025234 (2023) Read the article → Anomalous Nernst effect in epitaxially grown Fe4−xNixN films    Weida Yin, Keita Ito, Yusuke Tsubowa, Masahito Tsujikawa, Masafumi Shirai, and Koki Takanashi AIP Advances 13, 025243 (2023) Read the article → Understanding magnetic interactions and reversal mechanisms in a spinodally decomposed cobalt ferrite using first order reversal curves      Suraj V. Mullurkara, Ramon Egli, B. C. Dodrill, Susheng Tan, and P. R. Ohodnicki AIP Advances 13, 025328 (2023) Read the article → Investigating the validity of the Bosanquet equation for predicting the self-diffusivities of fluids inside nanotubes using equilibrium molecular dynamics simulations    Qu Chen, and Jianping Zhou AIP Advances 13, 025338 (2023) Read the article → Generating accurate density matrices on the tangent space of a Grassmann manifold  Jake A. Tan, and Ka Un Lao J. Chem. Phys. 158, 051101 (2023) Read the article → A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory    Fabian Belleflamme, Anna-Sophia Hehn, Marcella Iannuzzi, and Jürg Hutter J. Chem. Phys. 158, 054111 (2023) Read the article → Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods  Caroline T. Sargent, Derek P. Metcalf, Zachary L. Glick, Carlos H. Borca, and C. David Sherrill J. Chem. Phys. 158, 054112 (2023) Read the article → Characterization of excited states in time-dependent density functional theory using localized molecular orbitals    Souloke Sen, Bruno Senjean, and Lucas Visscher J. Chem. Phys. 158, 054115 (2023) Read the article → Toward an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria  Bojana Kocmaruk, Akshay Krishna Ammothum Kandy, Kersti Hermansson, Jolla Kullgren, and Peter Broqvist J. Chem. Phys. 158, 054116 (2023) Read the article → Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study  Selim Romero, Tunna Baruah, and Rajendra R. Zope J. Chem. Phys. 158, 054305 (2023) Read the article → Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water  S. Blazquez, M. M. Conde, and C. Vega J. Chem. Phys. 158, 054505 (2023) Read the article → Density functional approach to elastic properties of three-dimensional dipole-spring models for magnetic gels  Segun Goh, Andreas M. Menzel, René Wittmann, and Hartmut Löwen J. Chem. Phys. 158, 054909 (2023) Read the article → Doped titanium disulfide demonstrates increased adsorption, diffusion  Density Functional Theory models point to potential for new anode material in next-generation batteries. Adam Liebendorfer Scilight 2023, 061107 (2023) Read the article → Extrinsic n-type doping of Cd3As2 thin films      A. D. Rice, J. N. Nelson, C. Brooks, S. Lany, and K. Alberi Appl. Phys. Lett. 122, 061901 (2023) Read the article → Local ordering in Ge/Ge–Sn semiconductor alloy core/shell nanowires revealed by extended x-ray absorption fine structure (EXAFS)  J. Zach Lentz, J. C. Woicik, Matthew Bergschneider, Ryan Davis, Apurva Mehta, Kyeongjae Cho, and Paul C. McIntyre Appl. Phys. Lett. 122, 062103 (2023) Read the article → Manipulating exchange bias in Ir25Mn75/CoTb bilayer through spin–orbit torque  Ruobai Liu, Yiyang Zhang, Yuan Yuan, Yu Lu, Tianyu Liu, Jiarui Chen, Lujun Wei, Di Wu, Biao You, Wei Zhang, and Jun Du Appl. Phys. Lett. 122, 062401 (2023) Read the article → Oscillatory exchange bias controlled by RKKY in magnetic multilayers    D. M. Polishchuk, M. Persson, M. M. Kulyk, G. Baglioni, B. A. Ivanov, and V. Korenivski Appl. Phys. Lett. 122, 062405 (2023) Read the article → Optimum contact resistance for two-terminal magnetoresistance in a lateral spin valve  A. Spiesser, R. Jansen, H. Saito, and S. Yuasa Appl. Phys. Lett. 122, 062407 (2023) Read the article → Monolayer group IV monochalcogenides T-MX (M = Sn, Ge; X = S, Se) with fine piezoelectric performance and stability  Heng Lei, Tao Ouyang, Chaoyu He, Jin Li, and Chao Tang Appl. Phys. Lett. 122, 062903 (2023) Read the article → Strain enhanced magnetism of V-implanted CrI3 monolayer  Jinlin Xu, Xiaokun Huang, Jiangnan Hu, Yunying Mo, Xin Nie, Chao Chen, Guang Song, Jiaqian Liu, Liang Liu, Xiangping Jiang, and Jun-Ming Liu Appl. Phys. Lett. 122, 063101 (2023) Read the article → Quantum capacitance properties of the holes in planar germanium  Jian-Kun Li, Hong-Zhang Wang, Jie-Yin Zhang, Yuan-Jun Song, Zheng-Shan Guo, Cheng-Gang Yang, Xi Lin, Jian-Jun Zhang, Jian-Hao Chen, and Tian Pei Appl. Phys. Lett. 122, 063102 (2023) Read the article → Exchange stiffness constant determination using multiple-mode FMR perpendicular standing spin waves  H. J. Waring, Y. Li, N. A. B. Johansson, C. Moutafis, I. J. Vera-Marun, and T. Thomson Journal of Applied Physics 133, 063901 (2023) Read the article → Theoretical study of phonon and electron transport in low band gap Janus MXene monolayer MoWCO2 for thermoelectric application  Gourav Rana, Raveena Gupta, and Chandan Bera Appl. Phys. Lett. 122, 063902 (2023) Read the article → Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces    James Gardner, Daniel Corken, Svenja M. Janke, Scott Habershon, and Reinhard J. Maurer J. Chem. Phys. 158, 064101 (2023) Read the article → Toward routine Kohn–Sham inversion using the "Lieb-response" approach  Tim Gould J. Chem. Phys. 158, 064102 (2023) Read the article → Machine learning assisted coarse-grained molecular dynamics modeling of meso-scale interfacial fluids  Pei Ge, Linfeng Zhang, and Huan Lei J. Chem. Phys. 158, 064104 (2023) Read the article → Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory  Zhenling Wang, Abdulrahman Aldossary, and Martin Head-Gordon J. Chem. Phys. 158, 064105 (2023) Read the article → Simulation of two-dimensional infrared Raman spectroscopy with application to proteins    Carleen D. N. van Hengel, Kim E. van Adrichem, and Thomas L. C. Jansen J. Chem. Phys. 158, 064106 (2023) Read the article → Machine learning matrix product state ansatz for strongly correlated systems  Sumanta K. Ghosh, and Debashree Ghosh J. Chem. Phys. 158, 064108 (2023) Read the article → The Auger spectrum of benzene  Nayanthara K. Jayadev, Anthuan Ferino-Pérez, Florian Matz, Anna I. Krylov, and Thomas-C. Jagau J. Chem. Phys. 158, 064109 (2023) Read the article → Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics  Gema Raposo-Hernández, Enrique Sánchez Marcos, Rafael R. Pappalardo, and José M. Martínez J. Chem. Phys. 158, 064110 (2023) Read the article → Vibrationally resolved two-photon electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy with two-photon excitation  Maximiliane Horz, Hafiz M. A. Masood, Hendrik Brunst, Javier Cerezo, David Picconi, Hannah Vormann, Madhava Shyam Niraghatam, Luuk J. G. W. van Wilderen, Jens Bredenbeck, Fabrizio Santoro, and Irene Burghardt J. Chem. Phys. 158, 064201 (2023) Read the article → Impact of photoexcitation on secondary electron emission: A Monte Carlo study    Wenkai Ouyang, Xiangying Zuo, and Bolin Liao Journal of Applied Physics 133, 064301 (2023) Read the article → On the origins of spontaneous spherical symmetry-breaking in open-shell atoms through polymer self-consistent field theory  Phil A. LeMaitre, and Russell B. Thompson J. Chem. Phys. 158, 064301 (2023) Read the article → Spin-crossover complexes: Self-interaction correction vs density correction  Shiqi Ruan, Koblar A. Jackson, and Adrienn Ruzsinszky J. Chem. Phys. 158, 064303 (2023) Read the article → Melting conditions and entropies of superionic water ice: Free-energy calculations based on hybrid solid/liquid reference systems  Vitor Fidalgo Cândido, Filipe Matusalem, and Maurice de Koning J. Chem. Phys. 158, 064502 (2023) Read the article → Self-diffusion and shear viscosity for the TIP4P/Ice water model  Łukasz Baran, Wojciech Rżysko, and Luis G. MacDowell J. Chem. Phys. 158, 064503 (2023) Read the article → Visible active narrow/narrow band gap CuO/Cu2SnS3 nanoheterostructures as efficient nanophotocatalysts  Mona Arafa, Yasser Abdelmonem, and Metwally Madkour J. Chem. Phys. 158, 064703 (2023) Read the article → Efficiently predicting directional carrier mobilities in organic materials with the Boltzmann transport equation  Zachary J. Knepp, Gabriel B. Masso, and Lisa A. Fredin J. Chem. Phys. 158, 064704 (2023) Read the article → Tunable surface magnetism by gate voltage in a slab of nonmagnetic half-Heusler compound CoTiSb  He Sun, Liwei Jiang, and Yisong Zheng J. Chem. Phys. 158, 064705 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 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.