Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert July 2022 Quantum Chemistry My Settings Magneto-transport properties of Si1−xGex <B, Hf> whiskers  Anatoly Druzhinin, Igor Ostrovskii, Yuriy Khoverko, and Natalia Liakh-Kaguy Low Temperature Physics 48, 520 (2022) Read the article → Low-temperature magnetic susceptibility of ErAl3(BO3)4 single crystal: Evidence of antiferromagnetic spin-spin correlations  D. N. Merenkov, V. A. Bedarev, S. N. Poperezhai, Yu. A. Savina, T. Zajarniuk, and A. Szewczyk Low Temperature Physics 48, 524 (2022) Read the article → A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin  Yanze Wu, Xuezhi Bian, Jonathan I. Rawlinson, Robert G. Littlejohn, and Joseph E. Subotnik J. Chem. Phys. 157, 011101 (2022) Read the article → An ab initio quantum dynamics simulation of UV absorption spectrum of methyl vinyl ketone oxide  Behnam Nikoobakht J. Chem. Phys. 157, 014101 (2022) Read the article → Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems  Elías Ríos, Diego R. Alcoba, Luis Lain, Alicia Torre, Ofelia B. Oña, and Gustavo E. Massaccesi J. Chem. Phys. 157, 014102 (2022) Read the article → Benchmarking CASPT3 vertical excitation energies  Martial Boggio-Pasqua, Denis Jacquemin, and Pierre-François Loos J. Chem. Phys. 157, 014103 (2022) Read the article → Bonding in nitrile photo-dissociating ruthenium drug candidates—A local vibrational mode study  Margaret McCutcheon, Marek Freindorf, and Elfi Kraka J. Chem. Phys. 157, 014301 (2022) Read the article → Significant π bonding in coinage metal complexes OCTMCCO− from infrared photodissociation spectroscopy and theoretical calculations  Yangyu Zhou, Hao Liu, Xiaoyang Jin, Xiaopeng Xing, Xuefeng Wang, Guanjun Wang, and Mingfei Zhou J. Chem. Phys. 157, 014302 (2022) Read the article → Photoionization spectroscopy of the SiH free radical in the vacuum-ultraviolet range  Ning L. Chen, Bérenger Gans, Sebastian Hartweg, Gustavo A. Garcia, Séverine Boyé-Péronne, and Jean-Christophe Loison J. Chem. Phys. 157, 014303 (2022) Read the article → Experimental and computational studies of the kinetics of the reaction of hydrogen peroxide with the amidogen radical  I. M. Alecu, Yide Gao, and Paul Marshall J. Chem. Phys. 157, 014304 (2022) Read the article → Machine learning-based modeling of high-pressure phase diagrams: Anomalous melting of Rb  Eyal Oren, Daniela Kartoon, and Guy Makov J. Chem. Phys. 157, 014502 (2022) Read the article → Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids  Todd M. Alam, Joshua P. Allers, Calen J. Leverant, and Jacob A. Harvey J. Chem. Phys. 157, 014503 (2022) Read the article → The performance of OPC water model in prediction of the phase equilibria of methane hydrate  Xiluo Hao, Chengfeng Li, Changling Liu, Qingguo Meng, and Jianye Sun J. Chem. Phys. 157, 014504 (2022) Read the article → Effect of surface roughness on partition of ionic liquids in nanopores by a perturbed-chain SAFT density functional theory  Gulou Shen, Di Zhang, Yongke Hu, Xiaojie Zhang, Feng Zhou, Yunhua Qian, Xiaohua Lu, and Xiaoyan Ji J. Chem. Phys. 157, 014701 (2022) Read the article → Influence of oxygen plasma treatment on structural and spectral changes in gold nanorods immobilized on indium tin oxide surfaces  Mukunthan Ramasamy, and Ji Won Ha J. Chem. Phys. 157, 014702 (2022) Read the article → Chiral selecting crystallization of helical polymers: A molecular dynamics simulation for the POM-like bare helix  Takashi Yamamoto J. Chem. Phys. 157, 014901 (2022) Read the article → B800-to-B850 relaxation of excitation energy in bacterial light harvesting: All-state, all-mode path integral simulations    Sohang Kundu, Reshmi Dani, and Nancy Makri J. Chem. Phys. 157, 015101 (2022) Read the article → Kick-out diffusion of Al in 4H-SiC: an ab initio study  Yuanchao Huang, Yixiao Qian, Yiqiang Zhang, Deren Yang, and Xiaodong Pi Journal of Applied Physics 132, 015701 (2022) Read the article → Leakage current reduction of normally off hydrogen-terminated diamond field effect transistor utilizing dual-barrier Schottky gate  Genqiang Chen, Wei Wang, Shi He, Juan Wang, Shumiao Zhang, Minghui Zhang, and Hong-Xing Wang Journal of Applied Physics 132, 015702 (2022) Read the article → Probing nonadiabatic dynamics with attosecond pulse trains and soft x-ray Raman spectroscopy    Lorenzo Restaino, Deependra Jadoun, and Markus Kowalewski Structural Dynamics 9, 034101 (2022) Read the article → On modeling the induced charge in density-functional calculations for field emitters    S. M. Masur, C. J. Edgcombe, and C. H. W. Barnes Journal of Vacuum Science & Technology B 40, 042802 (2022) Read the article → Coupled surface-volume pyrolysis effects of carbon-phenolic resin composites under hyperthermal non-equilibrium flows      Zhiliang Cui, Zhifan Ye, Jin Zhao, Xiangchun Sun, Guice Yao, and Dongsheng Wen Physics of Fluids 34, 062117 (2022) Read the article → Chaotic dynamics of small-sized charged Yukawa dust clusters  Priya Deshwal, Mamta Yadav, Chaitanya Prasad, Shantam Sridev, Yash Ahuja, Srimanta Maity, and Amita Das Chaos 32, 063136 (2022) Read the article → Regulation of electronic and optical properties of monolayer black phosphorus by co-doping B and Si    Rong Qiao, Xiao Dong, and Yangfan Li AIP Advances 12, 065031 (2022) Read the article → High-precision real-space simulation of electrostatically confined few-electron states    Christopher R. Anderson, Mark F. Gyure, Sam Quinn, Andrew Pan, Richard S. Ross, and Andrey A. Kiselev AIP Advances 12, 065123 (2022) Read the article → Study of the water dynamics near hydrophilic, nanostructured CuO surfaces by quasielastic and inelastic neutron scattering    James R. Torres, Zachary N. Buck, Helmut Kaiser, Eugene Mamontov, Madhusudan Tyagi, Flemming Y. Hansen, Kenneth W. Herwig, Luke Daemen, Michelle K. Kidder, and Haskell Taub AIP Advances 12, 065124 (2022) Read the article → Reduced fluctuations for bosons in a double well  Alessandro Olgiati J. Math. Phys. 63, 071901 (2022) Read the article → Richtmyer--Meshkov instability with ionization at extreme impact conditions  Shenghong Huang, Jiawei Zhang, Juchun Ding, and Xisheng Luo Physics of Fluids 34, 072101 (2022) Read the article → Transformation of ZnS microspheres to ZnO, their computational (DFT) validation and dye-sensitized solar cells application    Yogesh Waghadkar, Manish Shinde, Nilakantha Tripathi, Bhalchandra Pujari, Madhushree Bute, Ashif Tamboli, Norihiro Suzuki, Hassan Fouad, Chiaki Terashima, Hyosung Choi, Sunit Rane, Ratna Chauhan, Suresh Gosavi, and Akira Fujishima AIP Advances 12, 075001 (2022) Read the article → Effects of electronic structure and magnetic performance at the surface/interface of r-GO and TiO2 in r-GO/TiO2 composite thin films: X-ray absorption near-edge structure and x-ray photoelectron spectroscopy    Sekhar C. Ray, Dilip Kumar Mishra, H. T. Wang, Sriparna Bhattacharya (Mitra), and W. F. Pong AIP Advances 12, 075101 (2022) Read the article → Multipole infinite series expansion of the Coulomb repulsion term using analytical spherical Bessel-like functions    E. O. Jobunga, J. K. Mutembei, and K. O. Awuor AIP Advances 12, 075301 (2022) Read the article → Energy, angle, and temperature dependencies of the sticking of D atoms on Li surfaces  P. S. Krstic, S. Abe, E. Schiltz-Rouse, E. T. Ostrowski, and B. E. Koel Journal of Applied Physics 131, 243304 (2022) Read the article → The structure, electronic, and magnetic properties of PbRuO3 under hydrostatic pressure: A first-principles study  Caixia Yue, Wenying Zhang, Min Wang, Jia Liu, Jiamei Zhang, and Denglu Hou Journal of Applied Physics 131, 243902 (2022) Read the article → Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals  Anna Kristina Schnack-Petersen, Henrik Koch, Sonia Coriani, and Eirik F. Kjønstad J. Chem. Phys. 156, 244111 (2022) Read the article → New pecS-n (n = 1, 2) basis sets for quantum chemical calculations of the NMR chemical shifts of H, C, N, and O nuclei  Yuriy Yu. Rusakov, and Irina L. Rusakova J. Chem. Phys. 156, 244112 (2022) Read the article → Uncovering phase transitions that underpin the flat-planes in the tilted Hubbard model using subsystems and entanglement measures  Xeno De Vriendt, Daria Van Hende, Stijn De Baerdemacker, Patrick Bultinck, and Guillaume Acke J. Chem. Phys. 156, 244115 (2022) Read the article → Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation  A. P. Oliveira, Ginette Jalbert, and A. B. Rocha J. Chem. Phys. 156, 244116 (2022) Read the article → A double exponential coupled cluster theory in the fragment molecular orbital framework  Anish Chakraborty, Soumi Tribedi, and Rahul Maitra J. Chem. Phys. 156, 244117 (2022) Read the article → Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported "first row anomaly" in XHn (X = C, Si, Ge, Sn; n = 1–4)  Demeter Tzeli, and Sotiris S. Xantheas J. Chem. Phys. 156, 244303 (2022) Read the article → Electron group localization in atoms and molecules  Bernard Silvi, and Esmaïl Alikhani J. Chem. Phys. 156, 244305 (2022) Read the article → Equation of state for confined fluids      Vilde Bråten, Daniel Tianhou Zhang, Morten Hammer, Ailo Aasen, Sondre Kvalvåg Schnell, and Øivind Wilhelmsen J. Chem. Phys. 156, 244504 (2022) Read the article → Comparison between longitudinal viscoelastic relaxation and sound dispersion of molecular liquids on the molecular scale  Tsuyoshi Yamaguchi J. Chem. Phys. 156, 244505 (2022) Read the article → Effect of light polarization on plasmon-induced charge transfer  Jie Ma, Jiayuan Wang, and Shiwu Gao J. Chem. Phys. 156, 244704 (2022) Read the article → Edge weights in a protein elastic network reorganize collective motions and render long-range sensitivity responses  Chieh Cheng Yu, Nixon Raj, and Jhih-Wei Chu J. Chem. Phys. 156, 245105 (2022) Read the article → Large piezoelectric and elastic properties in B and Sc codoped wurtzite AlN  Huirong Jing, Yaowei Wang, Qiuhao Wen, Xiaomeng Cai, Ke Liu, Weimin Li, Lei Zhu, Xin Li, and Hong Zhu Journal of Applied Physics 131, 245108 (2022) Read the article → Probing pyrolysis on the surface of thermal protection systems  The process degrades materials and creates a blowing gas effect, both of which must be considered in microscopic models. Ashley Piccone Scilight 2022, 261101 (2022) Read the article → Deriving an equation of state for nanoconfined fluids  Nanothermodynamics: a framework to predict the behavior of nanoconfined fluids Alane Lim Scilight 2022, 261102 (2022) Read the article → High-responsivity MoS2 hot-electron telecom-band photodetector integrated with microring resonator  Qiao Zhang, Yingke Ji, Siqi Hu, Zhiwen Li, Chen Li, Linpeng Gu, Ruijuan Tian, Jiachen Zhang, Liang Fang, Bijun Zhao, Jianlin Zhao, and Xuetao Gan Appl. Phys. Lett. 120, 261111 (2022) Read the article → Improving sound absorption via coupling modulation of resonance energy leakage and loss in ventilated metamaterials  Yong-xin Gao, Zheng-wei Li, Bin Liang, Jing Yang, and Jian-chun Cheng Appl. Phys. Lett. 120, 261701 (2022) Read the article → Optically resonant all-dielectric diabolo nanodisks  Saddam Gafsi, Farhan Bin Tarik, Cody T. Nelson, and Judson D. Ryckman Appl. Phys. Lett. 120, 261702 (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. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.