Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert August 2022 Quantum Chemistry My Settings Helium in uranium dioxide: Computer simulation (Review Article)  E. Yakub, and L. Yakub Low Temperature Physics 48, 634 (2022) Read the article → Molecular dynamics simulation of Si trench etching with SiO2 hard masks  Nicolas A. Mauchamp, and Satoshi Hamaguchi Journal of Vacuum Science & Technology A 40, 053004 (2022) Read the article → Electrostatic control of magnetism: Emergent opportunities with van der Waals materials  Ivan Verzhbitskiy, and Goki Eda Appl. Phys. Lett. 121, 060501 (2022) Read the article → Enhancing the thermionic electron emission performance of hafnium with nanocluster doping    Ling Bai, Tingwei Li, Congyang Zhang, Haijun Zhang, Shuang Yang, Quan Li, and Qiang Sun Appl. Phys. Lett. 121, 061603 (2022) Read the article → Origin of the unusual property contrast in K2Bi8Se13 phase-change material  Yuxuan Chen, Biao Wang, and Huashan Li Appl. Phys. Lett. 121, 061901 (2022) Read the article → Enhancing the performances of V2O3 thin films as p-type transparent conducting oxides via compressive strain  M. Zhu, G. D. Zhang, D. P. Song, J. Y. Wu, R. R. Zhang, L. Hu, R. H. Wei, W. H. Song, X. B. Zhu, and Y. P. Sun Appl. Phys. Lett. 121, 061903 (2022) Read the article → Optical properties of corundum-structured In2O3      Ramon Cuscó, Tomohiro Yamaguchi, Elias Kluth, Rüdiger Goldhahn, and Martin Feneberg Appl. Phys. Lett. 121, 062106 (2022) Read the article → Predicted ferromagnetic monolayer CrSCl with large vertical piezoelectric response: A first-principles study  San-Dong Guo, Xiao-Shu Guo, Yu-Tong Zhu, and Yee-Sin Ang Appl. Phys. Lett. 121, 062403 (2022) Read the article → Thickness dependence of dielectric constant of alumina films based on first-principles calculations  Shogo Fukushima, Rajiv K. Kalia, Aiichiro Nakano, Fuyuki Shimojo, and Priya Vashishta Appl. Phys. Lett. 121, 062902 (2022) Read the article → Concurrence of auxetic effect and topological phase transition in a 2D phosphorous nitride  Jiangxin Liu, Chao Wu, Yuee Xie, Xiaohong Yan, Qing Peng, and Yuanping Chen Appl. Phys. Lett. 121, 063101 (2022) Read the article → Strain-driven valley states and phase transitions in Janus VSiGeN4 monolayer  Pengyu Liu, Siyuan Liu, Minglei Jia, Huabing Yin, Guangbiao Zhang, Fengzhu Ren, Bing Wang, and Chang Liu Appl. Phys. Lett. 121, 063103 (2022) Read the article → Molecular dynamics study on the role of Ar ions in the sputter deposition of Al thin films  Tobias Gergs, Thomas Mussenbrock, and Jan Trieschmann Journal of Applied Physics 132, 063302 (2022) Read the article → Orbital pair selection for relative energies in the domain-based local pair natural orbital coupled-cluster method  Moritz Bensberg, and Johannes Neugebauer J. Chem. Phys. 157, 064102 (2022) Read the article → Relativistic and QED corrections to one-bond indirect nuclear spin–spin couplings in and ions (X = Zn, Cd, Hg)  Mariano T. Colombo Jofré, Karol Kozioł, I. Agustín Aucar, Konstantin Gaul, Robert Berger, and Gustavo A. Aucar J. Chem. Phys. 157, 064103 (2022) Read the article → Unified one-electron Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in tetrahedral and octahedral symmetries  Ekadashi Pradhan, Guoying Yao, Zhenyu Yang, and Tao Zeng J. Chem. Phys. 157, 064104 (2022) Read the article → Numerical computation of the equilibrium-reduced density matrix for strongly coupled open quantum systems  Tyler Chen, and Yu-Chen Cheng J. Chem. Phys. 157, 064106 (2022) Read the article → Quantum machine learning corrects classical forcefields: Stretching DNA base pairs in explicit solvent    Joshua T. Berryman, Amirhossein Taghavi, Florian Mazur, and Alexandre Tkatchenko J. Chem. Phys. 157, 064107 (2022) Read the article → N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarization    Niccolò Ricardi, Cristina E. González-Espinoza, and Tomasz Adam Wesołowski J. Chem. Phys. 157, 064108 (2022) Read the article → Errors in approximate ionization energies due to the one-electron space truncation of the EKT eigenproblem  Jerzy Cioslowski J. Chem. Phys. 157, 064109 (2022) Read the article → Path integral molecular dynamics for thermodynamics and Green's function of ultracold spinor bosons  Yongle Yu, Shujuan Liu, Hongwei Xiong, and Yunuo Xiong J. Chem. Phys. 157, 064110 (2022) Read the article → Automatic derivation of many-body theories based on general Fermi vacua  Francesco A. Evangelista J. Chem. Phys. 157, 064111 (2022) Read the article → Efficient evaluation of the Breit operator in the Pauli spinor basis  Shichao Sun, Jordan Ehrman, Qiming Sun, and Xiaosong Li J. Chem. Phys. 157, 064112 (2022) Read the article → Characterizing centrosymmetric two-ring PAHs using jet-cooled high resolution mid-infrared laser spectroscopy and anharmonic quantum chemical calculations  S. Chawananon, O. Pirali, M. Goubet, and P. Asselin J. Chem. Phys. 157, 064301 (2022) Read the article → Polarization doping—Ab initio verification of the concept: Charge conservation and nonlocality  Ashfaq Ahmad, Pawel Strak, Pawel Kempisty, Konrad Sakowski, Jacek Piechota, Yoshihiro Kangawa, Izabella Grzegory, Michal Leszczynski, Zbigniew R. Zytkiewicz, Grzegorz Muziol, Eva Monroy, Agata Kaminska, and Stanislaw Krukowski Journal of Applied Physics 132, 064301 (2022) Read the article → Comprehensive theoretical study of the correlation between the energetic and thermal stabilities for the entire set of 1812 C60 isomers    Alireza Aghajamali, and Amir Karton Journal of Applied Physics 132, 064302 (2022) Read the article → Photodissociation of quinoline cation: Mapping the potential energy surface  Karthick Ramanathan, Arun S., Jordy Bouwman, Lorenzo Avaldi, M. V. Vinitha, Paola Bolognesi, Robert Richter, and Umesh R. Kadhane J. Chem. Phys. 157, 064303 (2022) Read the article → From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium  Edison Florez, Odile R. Smits, Jan-Michael Mewes, Paul Jerabek, and Peter Schwerdtfeger J. Chem. Phys. 157, 064304 (2022) Read the article → The role of Heisenberg spin exchange and the quantum Zeno effect in the spin-selective reaction between spin-1/2 and spin-1 particles  Victor A. Bagryansky, Anatoly R. Melnikov, Yuri N. Molin, and Vsevolod I. Borovkov J. Chem. Phys. 157, 064306 (2022) Read the article → Molecular simulations and hydrodynamic theory of nonlocal shear-stress correlations in supercooled fluids  David Steffen, Ludwig Schneider, Marcus Müller, and Jörg Rottler J. Chem. Phys. 157, 064501 (2022) Read the article → Different temperature- and pressure-effects on the water-mediated interactions between hydrophobic, hydrophilic, and hydrophobic–hydrophilic nanoscale surfaces  Justin Engstler, and Nicolas Giovambattista J. Chem. Phys. 157, 064701 (2022) Read the article → Paramagnetic probes in an organic semiconductor: μSR and DFT calculations of the Mu adducts of Alq3 and 8-hydroxyquinoline  Iain McKenzie, Joseph Cannon, Danaan Cordoni-Jordan, Brian P. Mulley, and Robert Scheuermann J. Chem. Phys. 157, 064702 (2022) Read the article → Strain engineering for enhanced hot-carrier photodetection  Tingting Liu, Cheng Zhang, and Xiaofeng Li Journal of Applied Physics 132, 064901 (2022) Read the article → Understanding the role of cross-link density in the segmental dynamics and elastic properties of cross-linked thermosets    Xiangrui Zheng, Yafang Guo, Jack F. Douglas, and Wenjie Xia J. Chem. Phys. 157, 064901 (2022) Read the article → First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4 adsorbent  Qiuyu Zhao, Jiaming Ju, Yuhong Chen, Wenhui Xu, Yingjie Zhao, Meiling Zhang, Cuicui Sang, and Cairong Zhang Journal of Applied Physics 132, 065001 (2022) Read the article → High-capacity hydrogen storage in yttrium-decorated Ψ-graphene: Acumen from density functional theory  Brahmananda Chakraborty, Antara Vaidyanathan, Manikandan Kandasamy, Vaibhav Wagh, and Sridhar Sahu Journal of Applied Physics 132, 065002 (2022) Read the article → An MD-study on changing the elemental distribution and composition by alloying to control front propagation in Al–Ni multilayers    Fabian Schwarz, and Ralph Spolenak Journal of Applied Physics 132, 065101 (2022) Read the article → Ab initio inspection of thermophysical experiments for zirconium near melting  M. A. Paramonov, D. V. Minakov, V. B. Fokin, D. V. Knyazev, G. S. Demyanov, and P. R. Levashov Journal of Applied Physics 132, 065102 (2022) Read the article → Exploring the deformation behavior of nanotwinned Al–Zr alloy via in situ compression    N. A. Richter, M. Gong, Y. F. Zhang, T. Niu, B. Yang, J. Wang, H. Wang, and X. Zhang Journal of Applied Physics 132, 065104 (2022) Read the article → Fracture toughness of Fe–Si single crystals in mode I: Effect of loading rate on an edge crack (–110)[110] at macroscopic and atomistic level  Alena Uhnáková, Anna Machová, Michaela Janovská, Martin Ševčík, Jan Štefan, Petr Hora, Jaroslav Čapek, and Pavel Lejček Journal of Applied Physics 132, 065107 (2022) Read the article → Mechanism of improved crystallinity by defect-modification in proton-irradiated GaAsPN photovoltaics: Experimental and first-principle calculations approach  Keisuke Yamane, Yuito Maki, Shun One, Akihiro Wakahara, Emil-Mihai Pavelescu, Takeshi Ohshima, Tetsuya Nakamura, and Mitsuru Imaizumi Journal of Applied Physics 132, 065701 (2022) Read the article → Shock-induced collapse of porosity, mapping pore size and geometry, collapse mechanism, and hotspot temperature  Chunyu Li, and Alejandro Strachan Journal of Applied Physics 132, 065901 (2022) Read the article → Shock resistance capabilities of nickel crystal containing helium nanobubbles  Saurabh S. Sharma, and Avinash Parashar Journal of Applied Physics 132, 065902 (2022) Read the article → Electric field control of anomalous Hall effect in CaIrO3/CaMnO3 heterostructure    R. Nishino, T. C. Fujita, and M. Kawasaki APL Materials 10, 081104 (2022) Read the article → Secondary electron yield characterization of high porosity surfaces for multipactor-free microwave components  M. Mirmozafari, A. Iqbal, P. Zhang, N. Behdad, J. H. Booske, and J. P. Verboncoeur Physics of Plasmas 29, 082109 (2022) Read the article → Diversity-induced resonance in a globally coupled bistable system with diversely distributed heterogeneity  Cong Liu, Chong-Yang Wang, Zhi-Xi Wu, Han-Xin Yang, and Jian-Yue Guan Chaos 32, 083112 (2022) Read the article → Platform for probing radiation transport properties of hydrogen at conditions found in the deep interiors of red dwarfs        J. Lütgert, M. Bethkenhagen, B. Bachmann, L. Divol, D. O. Gericke, S. H. Glenzer, G. N. Hall, N. Izumi, S. F. Khan, O. L. Landen, S. A. MacLaren, L. Masse, R. Redmer, M. Schörner, M. O. Schölmerich, S. Schumacher, N. R. Shaffer, C. E. Starrett, P. A. Sterne, T. Döppner, and D. Kraus Physics of Plasmas 29, 083301 (2022) Read the article → General framework for the study of dynamical properties and arrested states of ionic liquids  Mariana E. Farias-Anguiano, Luis E. Sánchez-Díaz, Ernesto C. Cortés-Morales, and Pedro E. Ramírez-González Physics of Fluids 34, 084108 (2022) Read the article → Probing hydrogen properties at conditions found inside red dwarf stars  Modified fusion experiment provides an ideal testbed for uncovering hydrogen absorption behavior at extreme densities Avery Thompson Scilight 2022, 331106 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 AIP Publishing. 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