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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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Ab initio simulation of graphane polymorphs 

Maxim E. Belenkov, and Vladimir M. Chernov

AIP Conference Proceedings 2533, 020004 (2022)

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Effective interatomic potential for modelling shock waves in carbon nanotube bundles 

Sergey V. Dmitriev, and Denis I. Borisov

AIP Conference Proceedings 2533, 020005 (2022)

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Deformation mechanisms of tubulanes under hydrostatic tension 

Leysan Galiakhmetova, Polina Polyakova, and Ramil Murzaev

AIP Conference Proceedings 2533, 020007 (2022)

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Dislocation dipole movement in graphene at finite temperatures: Molecular dynamics study 

Leysan Galiakhmetova, Karina Krylova, and Igor Kosarev

AIP Conference Proceedings 2533, 020015 (2022)

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Structure and electronic properties of 5-7c graphyne polymorphs 

Viktor V. Mavrinskii, and Evgeny A. Belenkov

AIP Conference Proceedings 2533, 020021 (2022)

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Nonlinear motion-induced anisotropy in FCC Cu 

A. Y. Morkina, A. S. Semenov, and E. A. Korznikova

AIP Conference Proceedings 2533, 020023 (2022)

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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)

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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)

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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)

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Simulation of scattering processes of nitrogen atoms on C60 fullerenes 

D. Alyabev, I. Yadgarov, and L. Galiakhmetova

AIP Conference Proceedings 2533, 020030 (2022)

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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)

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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)

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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)

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Thermomechanical properties of carbon nanotube forest 

Leysan Galiakhmetova, Olga Andrukhova, Andrey Ovcharov, and Sergey Dmitriev

AIP Conference Proceedings 2533, 020052 (2022)

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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)

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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)

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The initial boundary value problem for the Vlasov–Poisson–Fokker–Planck system 

Xuan Ma, and Fuli He

J. Math. Phys. 63, 091506 (2022)

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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)

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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)

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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)

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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)

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Quantifying energetic information in density functional theory 

Shubin Liu

J. Chem. Phys. 157, 101103 (2022)

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Accurate non-adiabatic couplings from optimally tuned range-separated hybrid functionals   

Bernhard Kretz, and David A. Egger

J. Chem. Phys. 157, 101104 (2022)

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Renormalization of excitonic properties by polar phonons   

Yoonjae Park, and David T. Limmer

J. Chem. Phys. 157, 104116 (2022)

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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)

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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)

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Theoretical investigation of rotationally inelastic collisions of OH(X2Π) with hydrogen atoms 

Paul J. Dagdigian

J. Chem. Phys. 157, 104305 (2022)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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