Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert November 2022 Quantum Chemistry MY SETTINGS > Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions    Shiqian Tan, Yizhen Wang, Igor Ying Zhang, and Xin Xu Chinese Journal of Chemical Physics 35, 720 (2022) Read the article → Electron momentum spectroscopy of valence orbitals of cyclopentene: Nuclear dynamics and distorted wave effect    Zhao-hui Liu, En-liang Wang, Ya-guo Tang, Shan-shan Niu, Xu Shan, and Xiang-jun Chen Chinese Journal of Chemical Physics 35, 783 (2022) Read the article → Kinetics and mechanism of catalytic reduction of U(VI) with hydrazine on platinum catalysts in nitric acid media  Xiao-teng Zhang, Shuai Hao, Fei-fei Tang, Bin Li, Xian-ming Zhou, Li-sheng Liu, and Liang-shu Xia Chinese Journal of Chemical Physics 35, 813 (2022) Read the article → A convolutional plane wave model for sound field reconstruction  Manuel Hahmann, and Efren Fernandez-Grande The Journal of the Acoustical Society of America 152, 3059 (2022) Read the article → The electronic structure dependence of silicon composition in SiGe alloy: A DFT study on meta-GGA level  Jihan Anavisha, Arini Fitria Gunawan, Dini Alfanny, Wanda Rhisma Tiana, Lia Yuliantini, Julia Angel, Diyan Parwatiningtyas, and Muhammad Redo Ramadhan AIP Conference Proceedings 2708, 020006 (2022) Read the article → A theoretical and practical inclusive study of the effect of some factors on the ionization constants of some aromatic imines by potentiometric titration  A. B. Al-Dabbagh, and A. M. Othman AIP Conference Proceedings 2660, 020056 (2022) Read the article → Study on sodium nitrate doped with graphene nanosheets: Heat transport characteristics and mechanism  Lyu Haoxiang, Feng Daili, Feng Yanhui, and Zhang Xinxin AIP Conference Proceedings 2681, 020066 (2022) Read the article → Band gap alteration of Fe2O3 nanoparticles by changing the polymer matrix  Dalael Saad Abdul-Zahra, Shaymaa Ahmed Abdulridha, Kahtan A. Mohammed, Mohammad Malik Abood, Rahman S. Zabibah, Ali Jawad Alrubaie, Hajer Jaber Kadhom, Zainab Mohammed Abbas, Shams Osama Ibrahim, and Mohammed Saad Mahdi AIP Conference Proceedings 2660, 020104 (2022) Read the article → Synthesis, structural and optical properties of CdO nanocrystalline prepared by sol–gel method  Salah Abdul-Jabbar Jassim, and Eman Mohammed Ali Nassar AIP Conference Proceedings 2660, 020141 (2022) Read the article → Theoretical study of the process of gluing wood affected by electric field  A. V. Latynin, V. M. Popov, K. A. Yakovlev, A. N. Shvyrev, M. A. Nikulin, E. A. Novikov, E. A. Chernikov, and E. N. Lushnikova AIP Conference Proceedings 2486, 030010 (2022) Read the article → Dimer-hydrogen adsorption process on borophene β12 surfaces for hydrogen storage application  Anwar Husen Sadili, Silvia Aprilia Qotrunnada, Artoto Arkundato, Agung Tjahjo Nugroho, Yudi Aris Sulistiyo, Muhammad Yusrul Hanna, and Gagus Ketut Sunnardiarto AIP Conference Proceedings 2652, 040009 (2022) Read the article → Structural dynamics of proteins explored via time-resolved x-ray liquidography      Yunbeom Lee, Hyosub Lee, and Hyotcherl Ihee Chem. Phys. Rev. 3, 041304 (2022) Read the article → Defect-characterized phase transition kinetics    Xie Zhang, Jian Zhang, Hongcai Wang, Jutta Rogal, Hong-Yi Li, Su-Huai Wei, and Tilmann Hickel Applied Physics Reviews 9, 041311 (2022) Read the article → Type II band alignment of NiO/α-Ga2O3 for annealing temperatures up to 600 °C  Xinyi Xia, Jian-Sian Li, Chao-Ching Chiang, Timothy Jinsoo Yoo, Eitan Hershkovitz, Fan Ren, Honggyu Kim, Jihyun Kim, Dae-Woo Jeon, Ji-Hyeon Park, and S. J. Pearton Journal of Vacuum Science & Technology A 40, 063408 (2022) Read the article → Possible helimagnetic order in Co4+-containing perovskites Sr1−xCaxCoO3    Hidefumi Takahashi, Masaho Onose, Yasuhito Kobayashi, Takahiro Osaka, Soushi Maeda, Atsushi Miyake, Masashi Tokunaga, Hajime Sagayama, Yuichi Yamasaki, and Shintaro Ishiwata APL Materials 10, 111116 (2022) Read the article → Uniaxial pulling and nano-scratching of a newly synthesized high entropy alloy    Pengfei Fan, Nirmal Kumar Katiyar, Xiaowang Zhou, and Saurav Goel APL Materials 10, 111118 (2022) Read the article → Is the continuum SSH model topological?  Jacob Shapiro, and Michael I. Weinstein J. Math. Phys. 63, 111901 (2022) Read the article → Ion core effect on transport characteristics in warm dense matter  T. S. Ramazanov, M. K. Issanova, Ye. K. Aldakul, and S. K. Kodanova Physics of Plasmas 29, 112706 (2022) Read the article → A Raman quantum free-electron laser model  B. H. Schaap, S. Schouwenaars, and O. J. Luiten Physics of Plasmas 29, 113302 (2022) Read the article → Measurement of Paα line from pellet ablation cloud in Heliotron J  A. Iwata, S. Kado, M. Murakumo, T. Shikama, G. Motojima, A. Mori, C. Feng, H. Okada, T. Minami, S. Ohshima, S. Kobayashi, A. Ishizawa, Y. Nakamura, S. Konoshima, T. Mizuuchi, and K. Nagasaki Review of Scientific Instruments 93, 113537 (2022) Read the article → Band valley modification under strain in monolayer WSe2    Thi Nhan Tran, Minh Triet Dang, Quang Huy Tran, Thi Theu Luong, and Van An Dinh AIP Advances 12, 115023 (2022) Read the article → Electronic properties and storage capability of two-dimensional nitridosilicate MnSi2N4 from first-principles    Meng Tian, Chaohui Wei, Jinlei Zhang, and Zhaoxiang Wang AIP Advances 12, 115127 (2022) Read the article → Extending the reach of quantum computing for materials science with machine learning potentials    Julian Schuhmacher, Guglielmo Mazzola, Francesco Tacchino, Olga Dmitriyeva, Tai Bui, Shanshan Huang, and Ivano Tavernelli AIP Advances 12, 115321 (2022) Read the article → Development of a scattering model for diatomic gas–solid surface interactions by an unsupervised machine learning approach      Shahin Mohammad Nejad, Silvia Nedea, Arjan Frijns, and David Smeulders Physics of Fluids 34, 117122 (2022) Read the article → Prediction of 2D ferromagnetic metal VNI monolayer with tunable topological properties  Yu Zhu, Shaowen Xu, Taikang Chen, Xuli Cheng, Le Fang, Shunbo Hu, Tao Hu, Fanhao Jia, Heng Gao, and Wei Ren Journal of Applied Physics 132, 183913 (2022) Read the article → Ligand additivity relationships enable efficient exploration of transition metal chemical space    Naveen Arunachalam, Stefan Gugler, Michael G. Taylor, Chenru Duan, Aditya Nandy, Jon Paul Janet, Ralf Meyer, Jonas Oldenstaedt, Daniel B. K. Chu, and Heather J. Kulik J. Chem. Phys. 157, 184112 (2022) Read the article → Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory  Kristof M. Bal, and Erik C. Neyts J. Chem. Phys. 157, 184113 (2022) Read the article → Advances in modeling plasmonic systems  Fabio Della Sala, Ruth Pachter, and Maxim Sukharev J. Chem. Phys. 157, 190401 (2022) Read the article → From lab to lamp: Understanding downconverter degradation in LED packages  Shruti Hariyani, Jakoah Brgoch, Florencio Garcia-Santamaria, Srinivas P. Sista, James E. Murphy, and Anant A. Setlur Journal of Applied Physics 132, 190901 (2022) Read the article → Virial equation of state as a new frontier for computational chemistry    Andrew J. Schultz, and David A. Kofke J. Chem. Phys. 157, 190901 (2022) Read the article → A general relation between the largest nucleus and all nuclei distributions for free energy calculations  Joël Puibasset J. Chem. Phys. 157, 191102 (2022) Read the article → Effects of B and In on the band structure of BGa(In)As alloys  Qian Meng, Rasha H. El-Jaroudi, R. Corey White, Tuhin Dey, M. Shamim Reza, Seth R. Bank, and Mark A. Wistey Journal of Applied Physics 132, 193104 (2022) Read the article → Dynamics of H atoms surface recombination in low-temperature plasma  V. Gubarev, D. Lopaev, A. Zotovich, V. Medvedev, P. Krainov, D. Astakhov, and S. Zyryanov Journal of Applied Physics 132, 193301 (2022) Read the article → Dipole-exchange spin waves in unsaturated ferromagnetic nanorings with interfacial Dzyaloshinski–Moriya interactions  Bushra Hussain, and Michael G. Cottam Journal of Applied Physics 132, 193901 (2022) Read the article → Magneto-optical conductivity of nodal link semimetals  Hui Zhao, Yanmei Sun, Hailong Wang, and Hui Pan Journal of Applied Physics 132, 193903 (2022) Read the article → Structural, magnetic, and transport properties of epitaxial thin films of equiatomic quaternary CoFeCrGa Heusler alloy  Deepika Rani, Devendra K. Pandey, Yuta Kimura, Rie Y. Umetsu, and Ratnamala Chatterjee Journal of Applied Physics 132, 193907 (2022) Read the article → Spin–orbit coupling controlling the superconducting dome of artificial superlattices of quantum wells  Maria Vittoria Mazziotti, Antonio Bianconi, Roberto Raimondi, Gaetano Campi, and Antonio Valletta Journal of Applied Physics 132, 193908 (2022) Read the article → Quantification of electron correlation for approximate quantum calculations  Shunyue Yuan, Yueqing Chang, and Lucas K. Wagner J. Chem. Phys. 157, 194101 (2022) Read the article → Effect of cobalt substitution on the structural, ferroelectric, and magnetic properties of bismuth ferrite thin films  Chhatra R. Joshi, Mahendra Acharya, Md Sariful Sheikh, John Plombon, and Arunava Gupta Journal of Applied Physics 132, 194102 (2022) Read the article → Modeling of excited state potential energy surfaces with the Bethe–Salpeter equation formalism: The 4-(dimethylamino)benzonitrile twist  Iryna Knysh, Ivan Duchemin, Xavier Blase, and Denis Jacquemin J. Chem. Phys. 157, 194102 (2022) Read the article → Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions  Peter M. Felker, and Zlatko Bačić J. Chem. Phys. 157, 194103 (2022) Read the article → Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory  Justin Malave, Alexander Ahrens, Daniel Pitagora, Cody Covington, and Kálmán Varga J. Chem. Phys. 157, 194106 (2022) Read the article → Generalized Langevin dynamics simulation with non-stationary memory kernels: How to make noise  Christoph Widder, Fabian Koch, and Tanja Schilling J. Chem. Phys. 157, 194107 (2022) Read the article → Quasi-diabatic propagation scheme for simulating polariton chemistry  Deping Hu, Arkajit Mandal, Braden M. Weight, and Pengfei Huo J. Chem. Phys. 157, 194109 (2022) Read the article → Purcell-induced suppression of superradiance for molecular overlayers on noble atom surfaces    Johannes Fiedler, Kristian Berland, and Stefan Yoshi Buhmann J. Chem. Phys. 157, 194111 (2022) Read the article → Effect of surface temperature on quantum dynamics of D2 on Cu(111) using a chemically accurate potential energy surface  Joy Dutta, Koushik Naskar, Satrajit Adhikari, Jörg Meyer, and Mark F. Somers J. Chem. Phys. 157, 194112 (2022) Read the article → Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods  Moritz Humer, Michael E. Harding, Martin Schlipf, Amir Taheridehkordi, Zoran Sukurma, Wim Klopper, and Georg Kresse J. Chem. Phys. 157, 194113 (2022) Read the article → Strong–weak duality via Jordan–Wigner transformation: Using fermionic methods for strongly correlated su(2) spin systems  Thomas M. Henderson, Guo P. Chen, and Gustavo E. Scuseria J. Chem. Phys. 157, 194114 (2022) Read the article → A density functional theory study of twin T-graphene as an anode material for Na-ion-based batteries  Roya Majidi, and Ahmad I. Ayesh Journal of Applied Physics 132, 194301 (2022) Read the article → Relativistic effects on electronic pair densities: A perspective from the radial intracule and extracule probability densities    M. Rodríguez-Mayorga, D. Keizer, K. J. H. Giesbertz, and L. Visscher J. Chem. Phys. 157, 194301 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2022 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 This email has been sent to znamenski.someunknown@blogger.com You are receiving this because you opted in to receive free content alerts from Scitation. Please do not reply to this email, this email address is not monitored. To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@scitation.org. 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