Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert January 2023 Quantum Chemistry MY SETTINGS > Photoelectron spectroscopy and density functional theory calculations of binary Vn C30/− (n = 1 − 6) clusters    Jinyun Yuan, Peng Wang, Xiling Xu, Yonghui Zhang, Linghao He, Hong-Guang Xu, Gao-Lei Houd, and Wei-Jun Zheng Chinese Journal of Chemical Physics 35, 907 (2022) Read the article → First principles study of atomic adsorption on (111) and (100) surfaces of iridium  Kumneger Tadele, and Qin-fang Zhang Chinese Journal of Chemical Physics 35, 916 (2022) Read the article → C2-Si: A novel silicon allotrope in monoclinic phase  Qing-yang Fan, Yi-chao Sun, Fang Yang, Yan-xing Song, Xin-hai Yu, and Si-ning Yun Chinese Journal of Chemical Physics 35, 945 (2022) Read the article → Polymer brushes for friction control: Contributions of molecular simulations      Mohamed A. Abdelbar, James P. Ewen, Daniele Dini, and Stefano Angioletti-Uberti Biointerphases 18, 010801 (2023) Read the article → Recent progress in the theory of bulk photovoltaic effect    Zhenbang Dai, and Andrew M. Rappe Chem. Phys. Rev. 4, 011303 (2023) Read the article → Global existence and wave breaking for a stochastic two-component Camassa–Holm system  Yajie Chen, Yingting Miao, and Shijie Shi J. Math. Phys. 64, 011505 (2023) Read the article → How to accurately predict nanoscale flow: Theory of single-phase or two-phase?    Chengzhen Sun, Runfeng Zhou, and Bofeng Bai Physics of Fluids 35, 012013 (2023) Read the article → Molecular dynamics simulation of Wenzel-state nanodroplets: Evaporation on heated substrates with different rough structures  Lisen Bi, Bin Liu, Zongsheng Zhu, Panagiotis E. Theodorakis, Hengxiang Hu, and Zhuorui Li Physics of Fluids 35, 012015 (2023) Read the article → Simulation of a strong steady-state plasma shock in a warm dense matter regime    Brett D. Keenan, Chrismond D. Smith, Daniel Livescu, Jeffrey Haack, and Robert S. Pavel Physics of Plasmas 30, 012706 (2023) Read the article → Rheology of dilute granular gas mixtures where the grains interact via a square shoulder and well potential  Kiwamu Yoshii, Satoshi Takada, Kosuke Kurosawa, and Thorsten Pöschel Physics of Fluids 35, 013327 (2023) Read the article → Magnetic coupling of divalent metal centers in postsynthetic metal exchanged bimetallic DUT-49 MOFs by EPR spectroscopy    Kavipriya Thangavel, Matthias Mendt, Bikash Garai, Andrea Folli, Volodymyr Bon, Damien M. Murphy, Stefan Kaskel, and Andreas Pöppl AIP Advances 13, 015019 (2023) Read the article → Engineering ZnO with Cu doping to lower the transition pressure: Experimental and theoretical investigations    Bharat Bhooshan Sharma, Brahmananda Chakraborty, Smita Gohil, and Nandini Garg AIP Advances 13, 015022 (2023) Read the article → Ferromagnetic exchange field-controlled band dispersions of non-Dirac electrons    Yingmei Zhu, Qirui Cui, and Hongxin Yang AIP Advances 13, 015117 (2023) Read the article → Structural, electronic, and magnetic properties of CoFeVGe-based compounds: Experiment and theory    Parashu Kharel, Zachary Lehmann, Gavin Baker, Lukas Stuelke, Shah Valloppilly, Paul M. Shand, and Pavel V. Lukashev AIP Advances 13, 015217 (2023) Read the article → Spin nematic liquid of the S = 1/2 distorted diamond spin chain in magnetic field    Tôru Sakai, Hiroki Nakano, Rito Furuchi, and Kiyomi Okamoto AIP Advances 13, 015313 (2023) Read the article → Latest advances and comparative analysis of MXenes as anode and cathode electrodes in secondary batteries    Konstantina A. Papadopoulou, Alexander Chroneos, and Stavros-Richard G. Christopoulos Journal of Applied Physics 133, 030901 (2023) Read the article → Phase diagrams—Why they matter and how to predict them        Pin Yu Chew, and Aleks Reinhardt J. Chem. Phys. 158, 030902 (2023) Read the article → Finding the bulk viscosity of air from Rayleigh-Brillouin light scattering spectra    Domenico Bruno, Aldo Frezzotti, Seyed Hossein Jamali, and Willem van de Water J. Chem. Phys. 158, 031101 (2023) Read the article → Tips and tricks for computing phase diagrams  Phase diagrams are essential for understanding material properties, but computing them is not easy. Alane Lim Scilight 2023, 031104 (2023) Read the article → Ultrawide bandgap willemite-type Zn2GeO4 epitaxial thin films  Sijun Luo, Lukas Trefflich, Susanne Selle, Ron Hildebrandt, Evgeny Krüger, Stefan Lange, Jingjing Yu, Chris Sturm, Michael Lorenz, Holger von Wenckstern, Christian Hagendorf, Thomas Höche, and Marius Grundmann Appl. Phys. Lett. 122, 031601 (2023) Read the article → Molecular dynamics study of thermal transport across Ga2O3–diamond interfaces    Alexander Petkov, Abhishek Mishra, James W. Pomeroy, and Martin Kuball Appl. Phys. Lett. 122, 031602 (2023) Read the article → Moiré-induced bandgap tuning by varying electric dipole in InSe/CuSe vertical heterostructure  Bo Li, Meysam Bagheri Tagani, Sahar Izadi Vishkayi, Yumu Yang, Jing Wang, Qiwei Tian, Chen Zhang, Li Zhang, Long-Jing Yin, Yuan Tian, Lijie Zhang, and Zhihui Qin Appl. Phys. Lett. 122, 031902 (2023) Read the article → Electronic transport in copper–graphene composites  Kashi N. Subedi, Kishor Nepal, Chinonso Ugwumadu, Keerti Kappagantula, and D. A. Drabold Appl. Phys. Lett. 122, 031903 (2023) Read the article → Thermoelectric enhancement for n-type PbS via synergistic effect of Ti doping and Cu2S compositing  Lin Gan, Fujie Zhang, Xuanwei Zhao, Yan Zhong, Qian Deng, Kun Zhang, and Ran Ang Appl. Phys. Lett. 122, 032101 (2023) Read the article → Anomalous Hall effect dominated by intrinsic mechanism in Fe3Ge with hexagonal DO19 Kagome lattice and cubic DO3 structure  Zheng Li, Yibo Wang, Zhonghao Xia, Qiangqiang Zhang, Zezhong Li, Enke Liu, and Zhuhong Liu Appl. Phys. Lett. 122, 032401 (2023) Read the article → TD-DFT calculations and optical properties of a luminescent thiazolopyrimidine compound with different emission colors and uncommon blue shift upon aggregation  Amina Abozeed, Mahmoud S. Tolba, Mostafa Sayed, Ahmed F. Al-Hossainy, and Osama Younis Journal of Applied Physics 133, 033101 (2023) Read the article → Data-driven construction of stochastic reduced dynamics encoded with non-Markovian features  Zhiyuan She, Pei Ge, and Huan Lei J. Chem. Phys. 158, 034102 (2023) Read the article → Direct evidence for weak ferromagnetism sustained by Fe2+–O–Fe3+ superexchange coupling in short-range structures of aluminosilicate glasses  R. F. Jucá, J. M. Soares, V. A. Soares, D. S. Evaristo, F. G. S. Oliveira, I. F. Vasconcelos, G. D. Saraiva, N. S. Ferreira, and M. A. Macêdo Appl. Phys. Lett. 122, 034102 (2023) Read the article → Understanding dynamics in coarse-grained models. I. Universal excess entropy scaling relationship    Jaehyeok Jin, Kenneth S. Schweizer, and Gregory A. Voth J. Chem. Phys. 158, 034103 (2023) Read the article → Internal conversion rates from the extended thawed Gaussian approximation: Theory and validation  Michael Wenzel, and Roland Mitric J. Chem. Phys. 158, 034105 (2023) Read the article → A specific MNDO parameterization for water  Matthias Hennemann, and Timothy Clark J. Chem. Phys. 158, 034106 (2023) Read the article → Quantum–classical dynamics of vibration-induced autoionization in molecules  Kevin Issler, Roland Mitrić, and Jens Petersen J. Chem. Phys. 158, 034107 (2023) Read the article → A comprehensive benchmark ab initio survey of the stationary points and products of the OH· + CH3OH system  Tibor Győri, and Gábor Czakó J. Chem. Phys. 158, 034301 (2023) Read the article → Atomic-scale insight into interaction mechanism between screw dislocation and HCP phase in high-entropy alloy  R. N. Li, H. Y. Song, M. X. Xiao, and M. R. An Journal of Applied Physics 133, 034302 (2023) Read the article → Enthalpies of formation for Criegee intermediates: A correlation energy convergence study  James M. Begley, Gustavo J. R. Aroeira, Justin M. Turney, Gary E. Douberly, and Henry F. Schaefer J. Chem. Phys. 158, 034302 (2023) Read the article → Does twist angle affect the properties of water confined inside twisted bilayer graphene?  Jeet Majumdar, Subhadeep Dasgupta, Soham Mandal, Mohd Moid, Manish Jain, and Prabal K. Maiti J. Chem. Phys. 158, 034501 (2023) Read the article → A study on prenucleation and heterogeneous nucleation in liquid Pb on solid Al using molecular dynamics simulations  H. Men, and Z. Fan J. Chem. Phys. 158, 034506 (2023) Read the article → Limited ionicity in poor protic ionic liquids: Association Gibbs energies  Devin O. Klapatiuk, Shawn L. Waugh, Abdulrahman A. Mukadam, and Allan L. L. East J. Chem. Phys. 158, 034507 (2023) Read the article → Understanding the physics of hydrophobic solvation      Mary K. Coe, Robert Evans, and Nigel B. Wilding J. Chem. Phys. 158, 034508 (2023) Read the article → TBMaLT, a flexible toolkit for combining tight-binding and machine learning    A. McSloy, G. Fan, W. Sun, C. Hölzer, M. Friede, S. Ehlert, N.-E. Schütte, S. Grimme, T. Frauenheim, and B. Aradi J. Chem. Phys. 158, 034801 (2023) Read the article → Chlorhexidine/β-cyclodextrin inclusion complexes by freeze- and spray-drying: Characterization and behavior in aqueous system  Andressa Novatski, Mauricio Ap. Ribeiro, Alexandre Camilo, Ervin Kaminski Lenzi, Amanda M. Urban, Amanda Schoeffel, Vanessa M. Urban, Karin H. Neppelenbroek, Carlos Jacinto, Francielle Sato, Nelson G. C. Astrath, Loanda A. C. Rudnik, Carla C. Kanunfre, Jessica Mendes Nadal, and Paulo V. Farago Journal of Applied Physics 133, 034902 (2023) Read the article → Effects of excess electrons/holes on fracture toughness of single-crystal Si  Hiroyuki Hirakata, Shigekazu Homma, Hiroki Noda, Shumpei Sakaguchi, and Takahiro Shimada Journal of Applied Physics 133, 035101 (2023) Read the article → Probing DNA structural heterogeneity by identifying conformational subensembles of a bicovalently bound cyanine dye    Matthew S. Barclay, Azhad U. Chowdhury, Austin Biaggne, Jonathan S. Huff, Nicholas D. Wright, Paul H. Davis, Lan Li, William B. Knowlton, Bernard Yurke, Ryan D. Pensack, and Daniel B. Turner J. Chem. Phys. 158, 035101 (2023) Read the article → In-plane thermal conductivity measurements of Si thin films under a uniaxial tensile strain  Qiyu Chen, Fabian Javier Medina, Sien Wang, and Qing Hao Journal of Applied Physics 133, 035103 (2023) Read the article → Crystal structure and site preference, magnetic and elastic properties, and martensitic transformation of Ni- and Fe-doped Co2VGa alloys: A first-principles study  Chun-Mei Li, Jin-Ping Zhou, Bo Jiang, and Ren-Zhong Huang Journal of Applied Physics 133, 035105 (2023) Read the article → Energy localization efficiency in 1,3,5-trinitro-2,4,6-triaminobenzene pore collapse mechanisms  Brenden W. Hamilton, and Timothy C. Germann Journal of Applied Physics 133, 035901 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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