Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert September 2022 Quantum Chemistry My Settings Design of CuCs-doped Ag-based catalyst for ethylene epoxidation  Qi-xing Wen, Haoxiang Xu, Yang Nan, Yuan Xie, and Daojian Cheng Chinese Journal of Chemical Physics 35, 589 (2022) Read the article → Reaction mechanism of one-step conversion of ethanol to 1,3-butadiene over Zn-Y/BEA and superior catalysts screening  Shu-Xuan Dang, Han-Xuan Liu, Tao Ban, Xin Gao, Zheng-Qing Huang, Dong-Yuan Yang, and Chun-Ran Chang Chinese Journal of Chemical Physics 35, 600 (2022) Read the article → Dehydroxylation of glycerol on Pt surfaces: ab initio molecular dynamics study  Jiaxuan Xie, Jian Liu, and Bo Yang Chinese Journal of Chemical Physics 35, 611 (2022) Read the article → Understanding the effect of the exchange-correlation functionals on methane and ethane formation over ruthenium catalysts  Chen Chen, Minzhen Jian, Jin-Xun Liu, and Wei-Xue Li Chinese Journal of Chemical Physics 35, 619 (2022) Read the article → Dynamic simulation on surface hydration and dehydration of monoclinic zirconia    Guang-Jie Xia, and Yang-Gang Wang Chinese Journal of Chemical Physics 35, 629 (2022) Read the article → DFT study on the catalytic role of α-MoC(100) in methanol steam reforming    Juan Li, Qiang Wan, Guizhu Lin, and Sen Lin Chinese Journal of Chemical Physics 35, 639 (2022) Read the article → Substituent effects on the photocatalytic properties of a symmetric covalent organic framework    Ting-Ting Liu, Xin-Ping Wu, and Xue-Qing Gong Chinese Journal of Chemical Physics 35, 647 (2022) Read the article → Insights into syngas to methanol conversion on Cr2O3 oxide from first-principles-based microkinetic simulations    Wen-De Hu, Jun Ke, Yang-Dong Wang, Chuan-Ming Wang, and Wei-Min Yang Chinese Journal of Chemical Physics 35, 655 (2022) Read the article → s- and p-superfluidity of Fermi atoms in Bose–Fermi mixtures  E. V. Gorbar, Y. O. Nikolaieva, I. V. Oleinikova, S. I. Vilchinskii, and A. I. Yakimenko Low Temperature Physics 48, 660 (2022) Read the article → Theoretical studies on the reaction kinetics of methyl 2-furoate with hydroxyl radical  Wei He, Jing Lu, Li-dong Zhang, Jing Liu, and Li-xia Wei Chinese Journal of Chemical Physics 35, 664 (2022) Read the article → Mechanistic investigation on rhodium(III)-catalyzed cycloaddition of 2-vinylphenol derivatives with ethyne or carbon monoxide by DFT study  Xing-hui Zhang, Xi Wu, and Hai-xiong Shi Chinese Journal of Chemical Physics 35, 685 (2022) Read the article → Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine  Xing-hui Jin, Lu-hao Liu, Jian-hua Zhou, and Bing-cheng Hu Chinese Journal of Chemical Physics 35, 705 (2022) Read the article → The mechanism of influence of polyvinyl alcohol (9 kDa) on the formation of ice crystals in aqueous solutions  T. S. Dyubko, V. G. Pivovarenko, L. G. Kuleshova, V. V. Chekanova, Ya. V. Hvozdiuk, Yu. S. Pakhomova, A. M. Kompaniets, Ο. V. Falko, and A. L. Tatarets Low Temperature Physics 48, 734 (2022) Read the article → Influence of C, N, O impurity atoms and free volume on the migration velocity of tilt boundaries in nickel: Molecular dynamics simulation  Gennady Poletaev, and Roman Rakitin AIP Conference Proceedings 2533, 020003 (2022) Read the article → Ab initio simulation of graphane polymorphs  Maxim E. Belenkov, and Vladimir M. Chernov AIP Conference Proceedings 2533, 020004 (2022) Read the article → Effective interatomic potential for modelling shock waves in carbon nanotube bundles  Sergey V. Dmitriev, and Denis I. Borisov AIP Conference Proceedings 2533, 020005 (2022) Read the article → Deformation mechanisms of tubulanes under hydrostatic tension  Leysan Galiakhmetova, Polina Polyakova, and Ramil Murzaev AIP Conference Proceedings 2533, 020007 (2022) Read the article → Dislocation dipole movement in graphene at finite temperatures: Molecular dynamics study  Leysan Galiakhmetova, Karina Krylova, and Igor Kosarev AIP Conference Proceedings 2533, 020015 (2022) Read the article → Structure and electronic properties of 5-7c graphyne polymorphs  Viktor V. Mavrinskii, and Evgeny A. Belenkov AIP Conference Proceedings 2533, 020021 (2022) Read the article → Nonlinear motion-induced anisotropy in FCC Cu  A. Y. Morkina, A. S. Semenov, and E. A. Korznikova AIP Conference Proceedings 2533, 020023 (2022) Read the article → Monte Carlo simulation of diffusion in ternary alloys based on fcc lattice  Albert R. Khalikov, Vener A. Valitov, and Sergey V. Dmitriev AIP Conference Proceedings 2533, 020024 (2022) Read the article → Molecular dynamics analysis of the lattice expansion of Al induced by solid solution of Zr  R. M. Murzaev, I. I. Tuvalev, K. Edalati, and N. A. Enikeev AIP Conference Proceedings 2533, 020026 (2022) Read the article → Delocalized nonlinear vibrational modes in Fermi-Pasta-Ulam triangular lattice with an on-site potential  Leysan Galiakhmetova, and Alexander Semenov AIP Conference Proceedings 2533, 020028 (2022) Read the article → Simulation of scattering processes of nitrogen atoms on C60 fullerenes  D. Alyabev, I. Yadgarov, and L. Galiakhmetova AIP Conference Proceedings 2533, 020030 (2022) Read the article → Effect of interatomic potentials on dynamics of supersonic 2-crowdions in tungsten  Ayrat M. Bayazitov, Ramil T. Murzaev, and Yuri V. Bebikhov AIP Conference Proceedings 2533, 020032 (2022) Read the article → Excitation of solitary waves in Pt3Al intermetallic compound under AC driving  Pavel V. Zakharov, Mikhail D. Starostenkov, Alexander M. Eremin, Sergey V. Dmitriev, Yuliya V. Sharapova, and Elena A. Korznikova AIP Conference Proceedings 2533, 020033 (2022) Read the article → Effect of boron amorphizing additive on the energy properties of metal doped pyrolyzed polyacrylonitrile models  D. P. Radchenko, I. V. Zaporotskova, O. A. Kakorina, and M. F. Chesheva AIP Conference Proceedings 2533, 020037 (2022) Read the article → Thermomechanical properties of carbon nanotube forest  Leysan Galiakhmetova, Olga Andrukhova, Andrey Ovcharov, and Sergey Dmitriev AIP Conference Proceedings 2533, 020052 (2022) Read the article → Picosecond infrared laser driven sample delivery for simultaneous liquid-phase and gas-phase electron diffraction studies      Zhipeng Huang, Meghanad Kayanattil, Stuart A. Hayes, and R. J. Dwayne Miller Structural Dynamics 9, 054301 (2022) Read the article → p-type to n-type conductivity transition in thermoelectric CoSbS      H. Sajida Kousar, Divya Srivastava, Antti J. Karttunen, Maarit Karppinen, and Girish C. Tewari APL Materials 10, 091104 (2022) Read the article → The initial boundary value problem for the Vlasov–Poisson–Fokker–Planck system  Xuan Ma, and Fuli He J. Math. Phys. 63, 091506 (2022) Read the article → Arbitrary amplitude ion-acoustic supersolitons in negative ion plasmas with two-temperature superthermal electrons  Kishan Kumar, and M. K. Mishra Physics of Plasmas 29, 092101 (2022) Read the article → Investigation of internal resonance on widening the bandwidth of energy harvester based on a cantilevered double pendulum structure    Shilong Sun, Yulong Zheng, Yufan Wang, and Xiao Zhang AIP Advances 12, 095108 (2022) Read the article → Bandgap engineering in BP/PtO2 van der Waals (vdW) hetero-bilayer using first-principles study    Minhazul Alam, Md. Sakib Hasan Khan, Md. Rafiqul Islam, and Md. Tanvir Hasan AIP Advances 12, 095312 (2022) Read the article → Direct simulation Monte Carlo method based on ab initio potential: Recovery of transport coefficients of multi-component mixtures of noble gases  Felix Sharipov Physics of Fluids 34, 097114 (2022) Read the article → Quantifying energetic information in density functional theory  Shubin Liu J. Chem. Phys. 157, 101103 (2022) Read the article → Accurate non-adiabatic couplings from optimally tuned range-separated hybrid functionals    Bernhard Kretz, and David A. Egger J. Chem. Phys. 157, 101104 (2022) Read the article → Renormalization of excitonic properties by polar phonons    Yoonjae Park, and David T. Limmer J. Chem. Phys. 157, 104116 (2022) Read the article → Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff    Salomé R. Rieder, Benjamin Ries, Alžbeta Kubincová, Candide Champion, Emilia P. Barros, Philippe H. Hünenberger, and Sereina Riniker J. Chem. Phys. 157, 104117 (2022) Read the article → Nuclear gradient expressions for molecular cavity quantum electrodynamics simulations using mixed quantum-classical methods  Wanghuai Zhou, Deping Hu, Arkajit Mandal, and Pengfei Huo J. Chem. Phys. 157, 104118 (2022) Read the article → Theoretical investigation of rotationally inelastic collisions of OH(X2Π) with hydrogen atoms  Paul J. Dagdigian J. Chem. Phys. 157, 104305 (2022) Read the article → The liquidus temperature curve of aqueous methanol mixtures: A numerical simulation study  M. Martínez-Jiménez, and A. L. Benavides J. Chem. Phys. 157, 104502 (2022) Read the article → Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS  K. Balogun, P. Chukwunenye, F. Anwar, A. Ganesan, Q. Adesope, D. Willadsen, S. Nemšák, T. R. Cundari, P. S. Bagus, F. D'Souza, and J. A. Kelber J. Chem. Phys. 157, 104701 (2022) Read the article → Transport of thin water films: From thermally activated random walks to hydrodynamics  Simon Gravelle, Christian Holm, and Alexander Schlaich J. Chem. Phys. 157, 104702 (2022) Read the article → Theoretical analysis of the elastic free energy contributions to polymer brushes in poor solvent: A refined mean-field theory  Cheng-Wu Li, Dirk Romeis, Markus Koch, Holger Merlitz, and Jens-Uwe Sommer J. Chem. Phys. 157, 104902 (2022) Read the article → Confinement of volatile fission products in the crystalline organic electride Cs+(15C5)2•e−    Navaratnarajah Kuganathan, Alexander Chroneos, and Robin W. Grimes Journal of Applied Physics 132, 105102 (2022) Read the article → Electronic structure, magnetic, transport, and optical properties of bulk and film Fe2CrGa Heusler alloy. Effect of structural disorder  Y. V. Kudryavtsev, N. V. Uvarov, V. V. Klimov, and L. E. Kozlova Journal of Applied Physics 132, 105103 (2022) Read the article → Ambipolarity of diluted hydrogen in wide-gap oxides revealed by muon study    M. Hiraishi, H. Okabe, A. Koda, R. Kadono, and H. Hosono Journal of Applied Physics 132, 105701 (2022) Read the article → Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations  Robin Grotjahn, Filipp Furche, and Martin Kaupp J. Chem. Phys. 157, 111102 (2022) Read the article → Role of defects in ultra-high gain in fast planar tin gallium oxide UV-C photodetector by MBE  Partha Mukhopadhyay, Isa Hatipoglu, Ymir K. Frodason, Joel B. Varley, Martin S. Williams, Daniel A. Hunter, Naresh K. Gunasekar, Paul R. Edwards, Robert W. Martin, Feng Wu, Akhil Mauze, James S. Speck, and Winston V. Schoenfeld Appl. Phys. Lett. 121, 111105 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 AIP Publishing. 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