Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert October 2022 Quantum Chemistry My Settings Electron-phonon interaction and point contact enhanced superconductivity in trigonal PtBi2  D. L. Bashlakov, O. E. Kvitnitskaya, G. Shipunov, S. Aswartham, O. D. Feya, D. V. Efremov, B. Büchner, and Yu. G. Naidyuk Low Temperature Physics 48, 747 (2022) Read the article → Ab initio computations of BaZrO3, CaTiO3, SrTiO3 perovskite as well as WO3 and ReO3 (001) surfaces  R. I. Eglitis, A. I. Popov, J. Purans, D. Bocharov, Y. A. Mastrikov, Ran Jia, and S. P. Kruchinin Low Temperature Physics 48, 811 (2022) Read the article → Optical properties of cylindrical quantum dots with diluted magnetic semiconductors structure  A. M. Babanli, and Vepa Sabyrov Low Temperature Physics 48, 825 (2022) Read the article → Digitalization in the design and management of the cost of construction of the facility  Irina Karakozova, and Yulia Prokhorova AIP Conference Proceedings 2657, 020033 (2022) Read the article → Structure optimization and electronic properties of full Heusler Fe2NbIn and half Heusler fenbin  Yazeed Alnafie, and Ranjan Kumar AIP Conference Proceedings 2451, 020057 (2022) Read the article → First-principles study on structural, mechanical, and electronic properties of REAuBi2 (RE = La–Pr, Sm) intermetallic compounds    Xi Yu, Wei He, Tonghan Yang, Xiaowei Wu, Feikuo Chen, Weining Wu, Yifei Bi, and Cuiyun He AIP Advances 12, 105103 (2022) Read the article → Equation of state of tungsten-doped carbon based on QEOS model for laser fusion    Peng Wang, Qing Ye, Xiaoxi Duan, Weiming Yang, Chen Zhang, Huan Zhang, Liang Sun, Hao Liu, Feng Wang, and Zhebin Wang AIP Advances 12, 105204 (2022) Read the article → Numerical analysis of frequency characteristics of transmitted waves by random waveguide    Kiyofumi Katayama, Kazuo Tanaka, and Masahiro Tanaka AIP Advances 12, 105305 (2022) Read the article → Performance of different input and dissipation packages in WAVEWATCH III model during tropical cyclones  Hongbin Yang, Zhuxiao Shao, Bingchen Liang, Zhenlu Wang, and Dongyoung Lee Physics of Fluids 34, 107102 (2022) Read the article → Kirkwood–Buff integrals: From fluctuations in finite volumes to the thermodynamic limit    J.-M. Simon, P. Krüger, S. K. Schnell, T. J. H. Vlugt, S. Kjelstrup, and D. Bedeaux J. Chem. Phys. 157, 130901 (2022) Read the article → Subsystem density-functional theory: A reliable tool for spin-density based properties  Patrick Eschenbach, and Johannes Neugebauer J. Chem. Phys. 157, 130902 (2022) Read the article → Relating dynamic free volume to cooperative relaxation in a glass-forming polymer composite  Thomas McKenzie-Smith, Jack F. Douglas, and Francis W. Starr J. Chem. Phys. 157, 131101 (2022) Read the article → Selective dopant induced spin flipping and complex ferro–antiferromagnetic interaction in Nd based cuprate francisite  Sourav Kanthal, Pradip Manna, Ashok Das, Giuliana Aquilanti, Aritra Banerjee, and Sudipta Bandyopadhyay Journal of Applied Physics 132, 133903 (2022) Read the article → Benchmarking the semi-stochastic CC(P;Q) approach for singlet–triplet gaps in biradicals  Arnab Chakraborty, Stephen H. Yuwono, J. Emiliano Deustua, Jun Shen, and Piotr Piecuch J. Chem. Phys. 157, 134101 (2022) Read the article → Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method  Sudip Sasmal, and Oriol Vendrell J. Chem. Phys. 157, 134102 (2022) Read the article → A unified framework of transformations based on the Jordan–Wigner transformation  Qing-Song Li, Huan-Yu Liu, Qingchun Wang, Yu-Chun Wu, and Guo-Ping Guo J. Chem. Phys. 157, 134104 (2022) Read the article → Rapid calculation of internal conversion and intersystem crossing rate for organic materials discovery    Lei Shi, Xiaoyu Xie, and Alessandro Troisi J. Chem. Phys. 157, 134106 (2022) Read the article → Extension of selected configuration interaction for transcorrelated methods  Abdallah Ammar, Anthony Scemama, and Emmanuel Giner J. Chem. Phys. 157, 134107 (2022) Read the article → Magnetic-translational sum rule and approximate models of the molecular Berry curvature  Laurens D. M. Peters, Tanner Culpitt, Erik I. Tellgren, and Trygve Helgaker J. Chem. Phys. 157, 134108 (2022) Read the article → Wavefunction frozen-density embedding with one-dimensional periodicity: Electronic polarization effects from local perturbations    Martha Tordis Wachter-Lehn, Karin Fink, and Sebastian Höfener J. Chem. Phys. 157, 134109 (2022) Read the article → Microsolvation of electrons by a handful of ammonia molecules  Norberto Moreno, Cacier Z. Hadad, and Albeiro Restrepo J. Chem. Phys. 157, 134301 (2022) Read the article → Strong-field molecular ionization beyond the single active electron approximation  J.-N. Vigneau, T.-T. Nguyen-Dang, E. Charron, and O. Atabek J. Chem. Phys. 157, 134304 (2022) Read the article → UV photodissociation action spectra of protonated formylpyridines  Benjamin I. McKinnon, Samuel J. P. Marlton, Jordan Dezalay, Satchin Soorkia, Stephen J. Blanksby, and Adam J. Trevitt J. Chem. Phys. 157, 134305 (2022) Read the article → Alternating one-phase and two-phase crystallization mechanisms in octahedral patchy colloids    Adiran Garaizar, Tim Higginbotham, Ignacio Sanchez-Burgos, Andres R. Tejedor, Eduardo Sanz, and Jorge R. Espinosa J. Chem. Phys. 157, 134501 (2022) Read the article → Hybridization and deconfinement in colloidal quantum dot molecules  Lior Verbitsky, Dipti Jasrasaria, Uri Banin, and Eran Rabani J. Chem. Phys. 157, 134502 (2022) Read the article → DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory      Flaviano Della Pia, Andrea Zen, Dario Alfè, and Angelos Michaelides J. Chem. Phys. 157, 134701 (2022) Read the article → Atomistic characterization of the SiO2 high-density liquid/low-density liquid interface  Xin Zhang, Brian B. Laird, Hongtao Liang, Wenliang Lu, Zhiyong Yu, Xiangming Ma, Ya Cheng, and Yang Yang J. Chem. Phys. 157, 134703 (2022) Read the article → The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments  B. Smits, and M. F. Somers J. Chem. Phys. 157, 134704 (2022) Read the article → Computing contact angles for oil–water–rock systems via thermodynamic integration  Rohan Patel, Ravi Kumar Reddy Addula, Majeed Shaik, and Sudeep N. Punnathanam J. Chem. Phys. 157, 134705 (2022) Read the article → Regulating evaporation of a water nanofilm by applying a terahertz alternating electric field  Jianzhuo Zhu, Haosong Li, Xingyuan Li, and Jingyuan Li J. Chem. Phys. 157, 134707 (2022) Read the article → Simulation of the CO2 hydrate–water interfacial energy: The mold integration–guest methodology  Iván M. Zerón, José Manuel Míguez, Bruno Mendiboure, Jesús Algaba, and Felipe J. Blas J. Chem. Phys. 157, 134709 (2022) Read the article → Exciton–exciton annihilation in thin indium selenide layers  Zhangqiang Yang, Jiaxiang Zhang, Xingyu Ding, Ziqian Sheng, Kelvin H. L. Zhang, Lan Chen, and Ye Yang J. Chem. Phys. 157, 134710 (2022) Read the article → Structure and dynamics of tail-free discotic liquid crystals: Simulations of fluorinated triphenylene  M. Powers, R. J. Twieg, J. Portman, and B. Ellman J. Chem. Phys. 157, 134901 (2022) Read the article → Tailoring small-scale plasticity of nanotwined-copper micropillars via microstructures  Shaohua Yan, Zheng Zhong, and Qing. H. Qin Journal of Applied Physics 132, 135102 (2022) Read the article → "Genes" for material tailoring: Begin with the electron work function for MoC carbide modification—A first-principles study  Dong Zhang, Y. Q. Tang, R. L. Liu, D. Y. Li, Q. Y. Li, and Wei Li Journal of Applied Physics 132, 135106 (2022) Read the article → Molecular dynamics simulations to understand the mechanical behavior of functional gradient nano-gyroid structures  Rui Dai, Dawei Li, Wenhe Liao, Haofan Sun, Yunlong Tang, and Qiong Nian Journal of Applied Physics 132, 135109 (2022) Read the article → Composition-dependent phase transformation path involving 4O martensite in Ni–Mn–Sn magnetic shape memory alloys  Yansong Li, Jing Bai, Shaodong Sun, Miao Jin, Yu Zhang, Xinzeng Liang, Jianglong Gu, Yudong Zhang, Claude Esling, Xiang Zhao, and Liang Zuo Journal of Applied Physics 132, 135110 (2022) Read the article → A first-principles investigation of point defect structure and energetics in ThO2  Maniesha Singh, Tomohisa Kumagai, and Anter El-Azab Journal of Applied Physics 132, 135111 (2022) Read the article → Thermoelectric properties of Rashba compounds KSnX (X = Sb, Bi)  Niharendu Barman, Md. Matin, Arabinda Barman, and Prabir Kumar Haldar Journal of Applied Physics 132, 135112 (2022) Read the article → Interfacial band parameters of ultrathin ALD–Al2O3, ALD–HfO2, and PEALD–AlN/ALD–Al2O3 on c-plane, Ga-face GaN through XPS measurements  Jiarui Gong, Zheyang Zheng, Daniel Vincent, Jie Zhou, Jisoo Kim, Donghyeok Kim, Tien Khee Ng, Boon S. Ooi, Kevin J. Chen, and Zhenqiang Ma Journal of Applied Physics 132, 135302 (2022) Read the article → Publisher's Note: "Triple electron–electron–proton excitations and second-order approximations in nuclear–electronic orbital coupled cluster methods" [J. Chem. Phys. 157, 074104 (2022)]  Fabijan Pavošević, and Sharon Hammes-Schiffer J. Chem. Phys. 157, 139901 (2022) Read the article → Erratum: "Electron and hole mobilities of GaN with bulk, quantum well and HEMT structures" [J. Appl. Phys. 130, 125701 (2021)]  Chihiro Hamaguchi Journal of Applied Physics 132, 139903 (2022) Read the article → Enhancement of visible light detection for indium–gallium–zinc oxide-based transparent phototransistor via application of porous-structured polytetrafluoroethylene  Hyukjoon Yoo, Kyungmoon Kwak, I. Sak Lee, Dongwoo Kim, Kyungho Park, Min Seong Kim, Jae Seong Han, Sujin Lee, Tae Sang Kim, Jun Hyung Lim, and Hyun Jae Kim Appl. Phys. Lett. 121, 141105 (2022) Read the article → Titanium dioxide surface energy levels tuning by self-assembled monolayers  T. Zhu, S. Olthof, and Th. Pauporté Appl. Phys. Lett. 121, 141602 (2022) Read the article → High-performance electron mobility and photoabsorption in Bi2O2Se nanoribbons  Xiaoyu Huang, Chun-Yao Niu, Aihua Wang, Yuling Song, and Yu Jia Appl. Phys. Lett. 121, 141902 (2022) Read the article → Interlayer coupling-induced controllable negative differential thermal resistance in graphene/h-BN van der Waals heterostructure  Xue-Kun Chen, Jia-Ling Tan, Min Pang, Zhong-Xiang Xie, Wu-Xing Zhou, and Jun Liu Appl. Phys. Lett. 121, 142203 (2022) Read the article → Chern insulators and high Curie temperature Dirac half-metal in two-dimensional metal–organic frameworks      Cui-Qun Chen, Xiao-Sheng Ni, Dao-Xin Yao, and Yusheng Hou Appl. Phys. Lett. 121, 142401 (2022) Read the article → Spin filtering effect in intrinsic 2D magnetic semiconductor Cr2Ge2Te6  Honglei Feng, Gang Shi, Dayu Yan, Yong Li, Youguo Shi, Yang Xu, Peng Xiong, and Yongqing Li Appl. Phys. Lett. 121, 142402 (2022) Read the article → Large out-of-plane piezoelectricity of VIA group functionalized MXenes thin films for MEMS  He-Na Zhang, Chunhua Yang, Yun-Qin Li, Shi-Yu Zhu, Xin-Yu Wang, Qi-Wen He, Dai-Song Tang, and Xiao-Chun Wang Appl. Phys. Lett. 121, 143504 (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.