Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert November 2021 Quantum Chemistry My Settings A first principles study on aluminium-sulfur co-doped graphene as an electro-catalyst for oxygen reduction reaction in a PEM fuel cell  Christabel Ngetich, Evan Wanjiru, Kabini Karanja, Patrick Kareru, and James Mutua AIP Conference Proceedings 2338, 020008 (2021) Read the article → Surface reconstruction of tetragonal methylammonium lead triiodide    Azimatu Seidu, Marc Dvorak, Jari Järvi, Patrick Rinke, and Jingrui Li APL Materials 9, 111102 (2021) Read the article → Stability and electronic properties of two-dimensional metal–organic perovskites in Janus phase      Guangren Na, Yawen Li, Bangyu Xing, Yilin Zhang, Xin He, Wissam A. Saidi, and Lijun Zhang APL Materials 9, 111105 (2021) Read the article → The Cassie-to-Wenzel wetting transition of water films on textured surfaces with different topologies  Xin He, Ben-Xi Zhang, Shuo-Lin Wang, Yi-Feng Wang, Yan-Ru Yang, Xiao-Dong Wang, and Duu-Jong Lee Physics of Fluids 33, 112006 (2021) Read the article → Core-halo boundary in a sheet beam model  Antônio H. Carlan, and Renato Pakter Physics of Plasmas 28, 113103 (2021) Read the article → Parasitic excitation of fundamental-cyclotron-harmonic waves in high-harmonic gyrotrons  Yuriy K. Kalynov, Andrey V. Savilov, and Eugeny S. Semenov Physics of Plasmas 28, 113105 (2021) Read the article → Observation of the solid and liquid separation after the shock propagation in a two-dimensional Yukawa solid      Pengwei Qiu, Tianyue Sun, and Yan Feng Physics of Plasmas 28, 113702 (2021) Read the article → Ultra-thin interfacial domain wall less than 1 nm based on TbxCo100−x/Cu/[Co/Pt]2 heterostructures for multi-level magnetic pillar memory    Sina Ranjbar, Satoshi Sumi, Kenji Tanabe, and Hiroyuki Awano AIP Advances 11, 115017 (2021) Read the article → A simplified methodology for the modeling of interfaces of elementary metals    Yoyo Hinuma, Ichigaku Takigawa, Masanori Kohyama, and Shingo Tanaka AIP Advances 11, 115020 (2021) Read the article → Helium nanodroplet infrared spectroscopy of oxazole-(water)n (n = 1,2) clusters    Tarun Kumar Roy, Kuntal Chatterjee, Jai Khatri, Gerhard Schwaab, and Martina Havenith AIP Advances 11, 115112 (2021) Read the article → Fractal-like photonic lattices and localized states arising from singular and nonsingular flatbands      Yuqing Xie, Limin Song, Wenchao Yan, Shiqi Xia, Liqin Tang, Daohong Song, Jun-Won Rhim, and Zhigang Chen APL Photonics 6, 116104 (2021) Read the article → Catalysis of hydrogen evolution on Pt(111) by absorbed hydrogen  Jie Wei, Zheng-da He, Wei Chen, Yan-Xia Chen, Elizabeth Santos, and Wolfgang Schmickler J. Chem. Phys. 155, 181101 (2021) Read the article → Suppressed optical field and electron leakage and enhanced hole injection in InGaN laser diodes with InGaN–GaN–InGaN barriers  Liwen Cheng, Jiayi Zhang, Jundi Wang, Jun Zhang, Jinpeng Yang, Shudong Wu, Qinyu Qian, and Haitao Chen Journal of Applied Physics 130, 183104 (2021) Read the article → d5 off-centering induced ferroelectric and magnetoelectric correlations in trirutile-Fe2TeO6  P. Pal, S. D. Kaushik, Shalini Badola, S. Kuila, Parasmani Rajput, Surajit Saha, P. N. Vishwakarma, and A. K. Singh Journal of Applied Physics 130, 184101 (2021) Read the article → Local stress tensor calculation by the method-of-plane in microscopic systems with macroscopic flow: A formulation based on the velocity distribution function    Hiroki Kusudo, Takeshi Omori, and Yasutaka Yamaguchi J. Chem. Phys. 155, 184103 (2021) Read the article → Bringing discrete-time Langevin splitting methods into agreement with thermodynamics  Joshua Finkelstein, Chungho Cheng, Giacomo Fiorin, Benjamin Seibold, and Niels Grønbech-Jensen J. Chem. Phys. 155, 184104 (2021) Read the article → Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm  Nicolai Ree, Mads Koerstz, Kurt V. Mikkelsen, and Jan H. Jensen J. Chem. Phys. 155, 184105 (2021) Read the article → Hybrid gausslet/Gaussian basis sets  Yiheng Qiu, and Steven R. White J. Chem. Phys. 155, 184107 (2021) Read the article → Nuclear relaxation rate enhancement by a 14N quadrupole nucleus in a fluctuating electric-field gradient  Elie Belorizky, and Pascal H. Fries J. Chem. Phys. 155, 184108 (2021) Read the article → Elaborated thermochemical treatment of HF, CO, N2, and H2O: Insight into HEAT and its extensions  James H. Thorpe, Josie L. Kilburn, David Feller, P. Bryan Changala, David H. Bross, Branko Ruscic, and John F. Stanton J. Chem. Phys. 155, 184109 (2021) Read the article → GPU acceleration of rank-reduced coupled-cluster singles and doubles  Edward G. Hohenstein, and Todd J. Martínez J. Chem. Phys. 155, 184110 (2021) Read the article → Coherent spin transport in a natural metalloprotein molecule  Yukihito Matsuura Journal of Applied Physics 130, 184301 (2021) Read the article → Microsecond dynamics of molecular negative ions formed by low-energy electron attachment to fluorinated tetracyanoquinodimethane  Stanislav A. Pshenichnyuk, Alberto Modelli, Nail L. Asfandiarov, Rustam G. Rakhmeyev, Aleksey M. Safronov, Mansaf M. Tayupov, and Alexei S. Komolov J. Chem. Phys. 155, 184301 (2021) Read the article → Nonlinear elasticity of wrinkled atomically thin membranes  Ali Sarafraz, Hadi Arjmandi-Tash, Laura Dijkink, Banafsheh Sajadi, Mohsen Moeini, Peter G. Steeneken, and Farbod Alijani Journal of Applied Physics 130, 184302 (2021) Read the article → Picosecond excited-state lifetimes of protonated indazole and benzimidazole: The role of the N–N bond    Samuel J. P. Marlton, Benjamin I. McKinnon, Phillip Greißel, Oisin J. Shiels, Boris Ucur, and Adam J. Trevitt J. Chem. Phys. 155, 184302 (2021) Read the article → NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts    Zachary M. Sparrow, Brian G. Ernst, Paul T. Joo, Ka Un Lao, and Robert A. DiStasio J. Chem. Phys. 155, 184303 (2021) Read the article → Activity coefficients of aqueous electrolytes from implicit-water molecular dynamics simulations  Sina Hassanjani Saravi, and Athanassios Z. Panagiotopoulos J. Chem. Phys. 155, 184501 (2021) Read the article → Effect of confinement on the dynamics of 1-propanol and other monohydroxy alcohols  Antonela Ananiadou, George Papamokos, Martin Steinhart, and George Floudas J. Chem. Phys. 155, 184504 (2021) Read the article → Carbon–carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance    El Hassane Lahrar, Patrice Simon, and Céline Merlet J. Chem. Phys. 155, 184703 (2021) Read the article → Multiscale modeling of fragmentation in an electrospray plume  Nakul Nuwal, Victor A. Azevedo, Matthew R. Klosterman, Siddharth Budaraju, Deborah A. Levin, and Joshua L. Rovey Journal of Applied Physics 130, 184903 (2021) Read the article → Thermal conductivity of α-U with point defects  Jie Peng, W. Ryan Deskins, Linu Malakkal, and Anter El-Azab Journal of Applied Physics 130, 185101 (2021) Read the article → Atomic structure of liquid refractory Nb5Si3 intermetallic compound alloy based upon deep neural network potential  Q. Wang, B. Zhai, H. P. Wang, and B. Wei Journal of Applied Physics 130, 185103 (2021) Read the article → Ultralow lattice thermal conductivity and high thermoelectric performance of penta-Sb2C monolayer: A first principles study  Xin Liu, Dingbo Zhang, Hui Wang, Yuanzheng Chen, Hongyan Wang, and Yuxiang Ni Journal of Applied Physics 130, 185104 (2021) Read the article → Anharmonicity in partially filled skutterudites YbxCo4Sb12  Yanyun Hu, James R. Salvador, Ning Chen, Ahmet Alatas, and Young-June Kim Journal of Applied Physics 130, 185105 (2021) Read the article → Predicting space-charge affected field emission current from curved tips    Debabrata Biswas, Raghwendra Kumar, and Gaurav Singh Journal of Applied Physics 130, 185302 (2021) Read the article → Mechanism leading to semi-insulating property of carbon-doped GaN: Analysis of donor acceptor ratio and method for its determination  C. Koller, L. Lymperakis, D. Pogany, G. Pobegen, and C. Ostermaier Journal of Applied Physics 130, 185702 (2021) Read the article → Incorporation of Si and Sn donors in β-Ga2O3 through surface reconstructions    Mengen Wang, Sai Mu, and Chris G. Van de Walle Journal of Applied Physics 130, 185703 (2021) Read the article → Significant phonon anharmonicity drives phase transitions in CsPbI3  Hong-Yang Gu, Wan-Jian Yin, and Xin-Gao Gong Appl. Phys. Lett. 119, 191101 (2021) Read the article → Temperature-sensitive mechanism for silicon blocked-impurity-band photodetectors    He Zhu, Jiaqi Zhu, Weida Hu, Yunlong Xiao, Jinyong Shen, Qing Li, Kun Zhang, Ke Deng, Ting He, Huizhen Wu, Ning Li, and Wei Lu Appl. Phys. Lett. 119, 191104 (2021) Read the article → Suspended germanium membranes photodetector with tunable biaxial tensile strain and location-determined wavelength-selective photoresponsivity  Shaoteng Wu, Hao Zhou, Qimiao Chen, Lin Zhang, Kwang Hong Lee, Shuyu Bao, Weijun Fan, and Chuan Seng Tan Appl. Phys. Lett. 119, 191106 (2021) Read the article → Tunable magnetic skyrmions in ferrimagnetic Mn4N  Chung T. Ma, Timothy Q. Hartnett, Wei Zhou, Prasanna V. Balachandran, and S. Joseph Poon Appl. Phys. Lett. 119, 192406 (2021) Read the article → Imprint from ferromagnetic skyrmions in an antiferromagnet via exchange bias  Kumari Gaurav Rana, Rafael Lopes Seeger, Sandra Ruiz-Gómez, Roméo Juge, Qiang Zhang, Kaushik Bairagi, Van Tuong Pham, Mohamed Belmeguenai, Stéphane Auffret, Michael Foerster, Lucia Aballe, Gilles Gaudin, Vincent Baltz, and Olivier Boulle Appl. Phys. Lett. 119, 192407 (2021) Read the article → Heteroatom-doped Clar's goblet: Tunable magnetic order and programmable spin logic gate  Dawei Kang, Shuai Zhang, Weiwei Ju, Zheng-wei Zuo, and Zhaowu Wang Appl. Phys. Lett. 119, 192408 (2021) Read the article → Switchable valley polarization and quantum anomalous Hall state in the VN2X2Y2 nanosheets (X = group-III and Y = group-VI elements)  Yanli Wang, and Yi Ding Appl. Phys. Lett. 119, 193101 (2021) Read the article → Epitaxial type-I and type-II InAs-AlAsSb core–shell nanowires on silicon    Fabio del Giudice, Sergej Fust, Paul Schmiedeke, Johannes Pantle, Markus Döblinger, Akhil Ajay, Steffen Meder, Hubert Riedl, Jonathan J. Finley, and Gregor Koblmüller Appl. Phys. Lett. 119, 193102 (2021) Read the article → Modulation of oxygen transport by incorporating Sb2Te3 layer in HfO2-based memristor  Yun-Lai Zhu, Li-Heng Li, Chong Qiao, Yun-Tao Zeng, Jun-Hui Yuan, Xiao-Min Cheng, and Xiang-Shui Miao Appl. Phys. Lett. 119, 193503 (2021) Read the article → Simulations show dynamical heterogeneity at moderate shock intensities in Yukawa solids  Shocks of certain speeds allow for coexistence of solid and liquid states in 2D Yukawa solids, as demonstrated by molecular dynamics simulations. Jaimee-Ian Rodriguez Scilight 2021, 461102 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. 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