Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert April 2021 Quantum Chemistry My Settings Skyrmion battery effect via inhomogeneous magnetic anisotropy    Xiawei Hao, Fengjun Zhuo, Aurélien Manchon, Xiaolin Wang, Hang Li, and Zhenxiang Cheng Applied Physics Reviews 8, 021402 (2021) Read the article → Rate Constants for Abstraction of H from the Fluoromethanes by H, O, F, and OH    Donald R. Burgess, and Jeffrey A. Manion Journal of Physical and Chemical Reference Data 50, 023102 (2021) Read the article → Prediction of anomalous LA-TA splitting in electrides      Leilei Zhang, Hua Y. Geng, and Q. Wu Matter and Radiation at Extremes 6, 038403 (2021) Read the article → Nano-confinement effects on liquid pressure  An Zou, and Shalabh C. Maroo Physics of Fluids 33, 042007 (2021) Read the article → Remarks on periodic Jacobi matrices on trees    Jacob S. Christiansen, Barry Simon, and Maxim Zinchenko Journal of Mathematical Physics 62, 042101 (2021) Read the article → The first order expansion of a ground state energy of the ϕ4 model with cutoffs  Toshimitsu Takaesu Journal of Mathematical Physics 62, 042302 (2021) Read the article → Wave trapping and E × B staircases    X. Garbet, O. Panico, R. Varennes, C. Gillot, G. Dif-Pradalier, Y. Sarazin, V. Grandgirard, P. Ghendrih, and L. Vermare Physics of Plasmas 28, 042302 (2021) Read the article → Enhanced ductility and optoelectronic properties of environment-friendly CsGeCl3 under pressure    M. A. Islam, Jakiul Islam, M. Nazrul Islam, Sapan Kumar Sen, and A. K. M. Akther Hossain AIP Advances 11, 045014 (2021) Read the article → Effect of BaTiO3 nanowire on effective permittivity of the PVDF composites    Pan Bai, Si-jiao Wang, Jian-jun Jia, Hong-xi Wang, and Wei Yang AIP Advances 11, 045018 (2021) Read the article → Reaction mechanisms of H(D) → D(H) + Pt(111) interaction system: Quasiclassical molecular dynamics simulations    Can Doğan Vurdu AIP Advances 11, 045115 (2021) Read the article → Two-layer modeling of thermally induced Bénard convection in thin liquid films: Volume of fluid approach vs thin-film model    Ali Mohammadtabar, Hadi Nazaripoor, Adham Riad, Arman Hemmati, and Mohtada Sadrzadeh AIP Advances 11, 045317 (2021) Read the article → Mitigating the formation of amorphous shear band in boron carbide      Yidi Shen, Jon Fuller, and Qi An Journal of Applied Physics 129, 140902 (2021) Read the article → Controlling potential difference between electrodes based on self-consistent-charge density functional tight binding    Jun Oshiki, Hiroshi Nakano, and Hirofumi Sato J. Chem. Phys. 154, 144107 (2021) Read the article → Local decomposition of hybridization functions: Chemical insight into correlated molecular adsorbates  Marc Philipp Bahlke, Michaela Schneeberger, and Carmen Herrmann J. Chem. Phys. 154, 144108 (2021) Read the article → Generalized nonorthogonal matrix elements: Unifying Wick's theorem and the Slater–Condon rules  Hugh G. A. Burton J. Chem. Phys. 154, 144109 (2021) Read the article → A quantum mechanical model of electron field emission from two dimensional materials. Application to graphene  Bruno Lepetit Journal of Applied Physics 129, 144302 (2021) Read the article → A close coupling study of the bending relaxation of H2O by collision with He  Thierry Stoecklin, Lisán David Cabrera-González, Otoniel Denis-Alpizar, and Dayán Páez-Hernández J. Chem. Phys. 154, 144307 (2021) Read the article → Molecular dynamics study of water confined in MIL-101 metal–organic frameworks  Shubo Fei, Wei-Lun Hsu, Jean-Jacques Delaunay, and Hirofumi Daiguji J. Chem. Phys. 154, 144503 (2021) Read the article → On the mechanism underlying the elimination of nitrogen-oxygen shallow thermal donors in nitrogen-doped Czochralski silicon at elevated temperatures  Tong Zhao, Chenqiang Hua, Wu Lan, Yuxin Sun, Defan Wu, Yunhao Lu, Xiangyang Ma, and Deren Yang Journal of Applied Physics 129, 145702 (2021) Read the article → Using irradiation-induced defects as pinning sites to minimize self-alignment in twisted bilayer graphene  Di Chen, and Lin Shao Appl. Phys. Lett. 118, 151602 (2021) Read the article → Origin of negative anomalous Nernst thermopower in Mn-Ga ordered alloys  Weinan Zhou, Keisuke Masuda, and Yuya Sakuraba Appl. Phys. Lett. 118, 152406 (2021) Read the article → Ferromagnetic order of ultra-thin La0.7Ba0.3MnO3 sandwiched between SrRuO3 layers    Cinthia Piamonteze, Francis Bern, Sridhar Reddy Venkata Avula, Michał Studniarek, Carmine Autieri, Michael Ziese, and Ionela Lindfors-Vrejoiu Appl. Phys. Lett. 118, 152408 (2021) Read the article → Understanding curvature effects on the magnetization reversal of patterned permalloy Archimedean spirals  V. Brajuskovic, and C. Phatak Appl. Phys. Lett. 118, 152409 (2021) Read the article → Ultrafast hole transfer from monolayer ReS2 to thin-film F8ZnPc  Pavel Valencia-Acuna, Tika R. Kafle, Peymon Zereshki, Hartwin Peelaers, Wai-Lun Chan, and Hui Zhao Appl. Phys. Lett. 118, 153104 (2021) Read the article → Fermi level tuning and the robustness of topological surface states against impurity doping in Sn doped  Debarghya Mallick, Shoubhik Mandal, R. Ganesan, and P. S. Anil Kumar Appl. Phys. Lett. 118, 154001 (2021) Read the article → Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution  Naoki Negishi, and Daisuke Yokogawa J. Chem. Phys. 154, 154101 (2021) Read the article → Excited-state dynamics of [Mn(im)(CO)3(phen)]+: PhotoCORM, catalyst, luminescent probe?  Maria Fumanal, Chantal Daniel, and Etienne Gindensperger J. Chem. Phys. 154, 154102 (2021) Read the article → Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation  Stefan Riemelmoser, Merzuk Kaltak, and Georg Kresse J. Chem. Phys. 154, 154103 (2021) Read the article → Quantum dynamics of Mn2+ in dimethylammonium magnesium formate  M. Orio, J. K. Bindra, J. van Tol, M. Giorgi, N. S. Dalal, and S. Bertaina J. Chem. Phys. 154, 154201 (2021) Read the article → First-principle study of the structures, growth pattern, and properties of (Pt3Cu)n, n = 1–9, clusters  Carlos Daniel Galindo-Uribe, Patrizia Calaminici, Heriberto Cruz-Martínez, Domingo Cruz-Olvera, and Omar Solorza-Feria J. Chem. Phys. 154, 154302 (2021) Read the article → Accurate semiempirical potential energy curves for the a3+-state of NaCs, KCs, and RbCs  Michael Schwarzer, and J. Peter Toennies J. Chem. Phys. 154, 154304 (2021) Read the article → Wavepacket propagations for the early time dynamics of proton-coupled electron transfer in the charge-transfer state of NH3Cl complex  Pinit Ariyageadsakul, and Kyoung Koo Baeck J. Chem. Phys. 154, 154305 (2021) Read the article → Layer and spontaneous polarizations in perovskite oxides and their interplay in multiferroic bismuth ferrite      Nicola A. Spaldin, Ipek Efe, Marta D. Rossell, and Chiara Gattinoni J. Chem. Phys. 154, 154702 (2021) Read the article → Vibration-mediated resonant charge separation across the donor–acceptor interface in an organic photovoltaic device  Ziyang Hu, Ziyao Xu, and GuanHua Chen J. Chem. Phys. 154, 154703 (2021) Read the article → A comparative study of force fields for predicting shape memory properties of liquid crystalline elastomers using molecular dynamic simulations  P. Prathumrat, I. Sbarski, E. Hajizadeh, and M. Nikzad Journal of Applied Physics 129, 155101 (2021) Read the article → Smaller molecules crowd better: Crowder size dependence revealed by single-molecule FRET studies and depletion force modeling analysis  Hsuan-Lei Sung, Abhigyan Sengupta, and David Nesbitt J. Chem. Phys. 154, 155101 (2021) Read the article → Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer: A first-principles calculation  A. Bafekry, C. Stampfl, M. Naseri, Mohamed M. Fadlallah, M. Faraji, M. Ghergherehchi, D. Gogova, and S. A. H. Feghhi Journal of Applied Physics 129, 155103 (2021) Read the article → Modulation of electronic and magnetic properties of monolayer chromium trihalides by alloy and strain engineering  Qian Wang, Nannan Han, Xuyang Zhang, Chenhui Zhang, Xixiang Zhang, and Yingchun Cheng Journal of Applied Physics 129, 155104 (2021) Read the article → Retraction: "Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories" [J. Chem. Phys. 151, 074108 (2019)]  Jacques K. Desmarais, Jean-Pierre Flament, and Alessandro Erba J. Chem. Phys. 154, 159901 (2021) Read the article → Tough, ductile boron carbide can help engineer stronger body armor  Among several proposed mitigation approaches, engineering smaller grain boundaries is the most promising for improving boron carbide's strength while reducing its fracture. Anashe Bandari Scilight 2021, 161103 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! 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