Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert September 2021 Quantum Chemistry My Settings Controlling metalation reaction of phthalocyanine with cobalt at single-molecule level on Au(111) surface  Liang Zhu, Bin Li, Lei Dong, Wei Feng, Ai-di Zhao, and Bing Wang Chinese Journal of Chemical Physics 34, 419 (2021) Read the article → Rate coefficients and kinetic isotope effects of Cl+XCl→XCl+Cl (X=H, D, Mu) reactions from ring polymer molecular dynamics  Jun-hua Fang, Wen-bin Fan, Hui Yang, Jia-ning Song, and Yong-le Li Chinese Journal of Chemical Physics 34, 453 (2021) Read the article → Effect of protein dimerization on ion conductivity of gramicidin a channel studied using polarizable force field  Jun-ben Weng, Chen-yi Liao, Yan Li, Ding-lin Zhang, Guo-hui Li, and An-hui Wang Chinese Journal of Chemical Physics 34, 471 (2021) Read the article → Choice of force fields and water models for sampling solution conformations of bacteriophage T4 lysozyme  Xin-zheng Du, Xin-fan Hua, and Zhi-yong Zhang Chinese Journal of Chemical Physics 34, 487 (2021) Read the article → In this issue: October 2021  Joseph Amato, Tyler Engstrom, John Essick, Harvey Gould, Claire A. Marrache-Kikuchi, Raina Olsen, Beth Parks, and Jan Tobochnik American Journal of Physics 89, 905 (2021) Read the article → Molecular dynamics simulation of synchronization of a driven particle  Tiare Guerrero, and Danielle McDermott American Journal of Physics 89, 975 (2021) Read the article → Comparison of methods for elliptic flow measurements at NICA energies  Vinh Ba Luong, Dim Idrisov, Petr Parfenov, Arkadiy Taranenko, and Alexander Demanov AIP Conference Proceedings 2377, 030011 (2021) Read the article → Recommended Correlations for the Surface Tension of 80 Esters  A. Mulero, I. Cachadiña, and A. Vegas Journal of Physical and Chemical Reference Data 50, 033106 (2021) Read the article → Synthesis and DFT calculation of novel pyrazole derivatives  S. Priyanka, S. Sivapriya, D. Sivakumar, M. Gopalakrishnan, M. Seenivasan, and H. Manikandan AIP Conference Proceedings 2364, 040001 (2021) Read the article → Experimental and optimized studies of some pyrimidine derivatives  S. Sivapriya, S. Priyanka, D. Sivakumar, M. Gopalakrishnan, M. Seenivasan, and H. Manikandan AIP Conference Proceedings 2364, 040002 (2021) Read the article → The production of fall armyworm bioinsecticide from Durian mesocarpium waste using ultrasonic-assisted extraction method  Dinda Wulan Alindi, Rita Arbianti, and Tania Surya Utami AIP Conference Proceedings 2376, 040006 (2021) Read the article → Molecular docking bioactive compound from Strobilanthes crispus to decrease cholesterol levels  Rita Arbianti, Amalia Larasati, Tania Surya Utami, Yuswan Muharam, and Slamet AIP Conference Proceedings 2376, 050001 (2021) Read the article → Molecular docking study of Keji Beling leave compound as protein 1J4X inhibitor to cervical cancer cell  Rita Arbianti, Fauzul Fadli, Tania Surya Utami, Yuswan Muharam, and Slamet AIP Conference Proceedings 2376, 060004 (2021) Read the article → Stoichiometry tuning of TaN films through ion treatment: Molecular dynamics study  Jaipal Methary, Rajesh Sathiyanarayanan, Rui Li, and Phillip J. Stout Journal of Vacuum Science & Technology A 39, 062601 (2021) Read the article → Hard x-ray photoelectron spectroscopy at a soft x-ray source: Present and future perspectives of hard x-ray photoelectron spectroscopy at BESSY II    Roberto Félix, Mihaela Gorgoi, Regan G. Wilks, and Marcus Bär Journal of Vacuum Science & Technology A 39, 063208 (2021) Read the article → Advanced analysis of laser-driven pulsed magnetic diffusion based on quantum molecular dynamics simulation      Hiroki Morita, Tadashi Ogitsu, Frank R. Graziani, and Shinsuke Fujioka Matter and Radiation at Extremes 6, 065901 (2021) Read the article → Electro-osmotic flow through nanochannel with different surface charge configurations: A molecular dynamics simulation study  Abhijit Gogoi, K. Anki Reddy, and Pranab Kumar Mondal Physics of Fluids 33, 092115 (2021) Read the article → Fabrication of spectroscopic characterization techniques using an optical fiber-based spectrometer  Satyanarayana Reddy S, Lokesha H. S, and Nagabhushana K. R Review of Scientific Instruments 92, 093104 (2021) Read the article → Resonant amplification of enzymatic chemical oscillations by oscillating flow  Oleg E. Shklyaev, and Anna C. Balazs Chaos 31, 093125 (2021) Read the article → Auditory closure with visual cues: Relationship with working memory and semantic memory    Naveen K. Nagaraj, Jing Yang, Tanner L. Robinson, and Beula M. Magimairaj JASA Express Letters 1, 095202 (2021) Read the article → Molecular simulation of flows in thermochemical non-equilibrium around a cylinder using ab initio potential energy surfaces for N2 + N and N2 + N2 interactions  Paolo Valentini, Maninder S. Grover, Nicholas Bisek, and Ashley Verhoff Physics of Fluids 33, 096108 (2021) Read the article → Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics  Chenyang Li, and Francesco A. Evangelista J. Chem. Phys. 155, 114111 (2021) Read the article → Vibronic dynamics resolved by global and target analysis of ultrafast transient absorption spectra    Ivo H. M. van Stokkum, Miroslav Kloz, Dario Polli, Daniele Viola, Jörn Weißenborn, Ebo Peerbooms, Giulio Cerullo, and John T. M. Kennis J. Chem. Phys. 155, 114113 (2021) Read the article → Charged dielectric spheres interacting in electrolytic solution: A linearized Poisson–Boltzmann equation model  Sergii V. Siryk, Artemi Bendandi, Alberto Diaspro, and Walter Rocchia J. Chem. Phys. 155, 114114 (2021) Read the article → A multiconfiguration pair-density functional theory-based approach to molecular junctions  Andrew M. Sand, Justin T. Malme, and Erik P. Hoy J. Chem. Phys. 155, 114115 (2021) Read the article → The curious case of DMSO: A CCSD(T)/CBS(aQ56+d) benchmark and DFT study  Laura N. Olive, Eric Van Dornshuld, and Charles Edwin Webster J. Chem. Phys. 155, 114304 (2021) Read the article → Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO---  Mark C. Babin, Martin DeWitt, Jessalyn A. DeVine, David C. McDonald, Shaun G. Ard, Nicholas S. Shuman, Albert A. Viggiano, Lan Cheng, and Daniel M. Neumark J. Chem. Phys. 155, 114305 (2021) Read the article → Relative energetics of CH3CH2O, CH3CHOH, and CH2CH2OH radical products from ethanol dehydrogenation  Ashley E. Williams, Nathan I. Hammer, and Gregory S. Tschumper J. Chem. Phys. 155, 114306 (2021) Read the article → Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO2 reduction  Stephen E. Weitzner, Sneha A. Akhade, Ajay R. Kashi, Zhen Qi, Aya K. Buckley, Ziyang Huo, Sichao Ma, Monika Biener, Brandon C. Wood, Kendra P. Kuhl, Joel B. Varley, and Juergen Biener J. Chem. Phys. 155, 114702 (2021) Read the article → An investigation of high entropy alloy conductivity using first-principles calculations  Vishnu Raghuraman, Yang Wang, and Michael Widom Appl. Phys. Lett. 119, 121903 (2021) Read the article → Role of local chemical fluctuations in the melting of medium entropy alloy CoCrNi  Wu-Rong Jian, Liang Wang, Wenbo Bi, Shuozhi Xu, and Irene J. Beyerlein Appl. Phys. Lett. 119, 121904 (2021) Read the article → An 8-nm-thick Sn-doped polycrystalline β-Ga2O3 MOSFET with a "normally off" operation  Youngbin Yoon, Min Ju Kim, Byung Jin Cho, Myunghun Shin, and Wan Sik Hwang Appl. Phys. Lett. 119, 122103 (2021) Read the article → Structural and transport properties of Y1-x(Dy)xPdBi (0 ≤ x ≤ 1) topological semi-metallic thin films  Vishal Bhardwaj, Niladri Banerjee, and Ratnamala Chatterjee Appl. Phys. Lett. 119, 122402 (2021) Read the article → Cesium polytungstate in sputtered solar control films. II. Electronic structure and water-induced defects  Satoshi Yoshio, Keiichi Sato, and Kenji Adachi Journal of Applied Physics 130, 123102 (2021) Read the article → Unveiling the ambipolar carrier transport property of SnO2−X for multiple-functional interlayers in perovskite solar cells  Zhenyi Ni, Zhenhua Yu, and Jinsong Huang Appl. Phys. Lett. 119, 123501 (2021) Read the article → Energy-dependent knock-on damage of organic–inorganic hybrid perovskites under electron beam irradiation: First-principles insights    Zenghua Cai, Yuning Wu, and Shiyou Chen Appl. Phys. Lett. 119, 123901 (2021) Read the article → Theoretical insights for CoNxC4-x-graphene (x = 0–4) materials as high performance low-cost electrocatalysts for oxygen reduction reactions  Lubing Li, Lei Zhang, Jinzhan Su, and Mingtao Li Appl. Phys. Lett. 119, 123904 (2021) Read the article → Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb2+  Jan Schnabel, Lan Cheng, and Andreas Köhn J. Chem. Phys. 155, 124101 (2021) Read the article → Property-optimized Gaussian basis sets for lanthanides  Dmitrij Rappoport J. Chem. Phys. 155, 124102 (2021) Read the article → High-order geometric integrators for representation-free Ehrenfest dynamics    Seonghoon Choi, and Jiří Vaníček J. Chem. Phys. 155, 124104 (2021) Read the article → Multi-state harmonic models with globally shared bath for nonadiabatic dynamics in the condensed phase  Zhubin Hu, Dominikus Brian, and Xiang Sun J. Chem. Phys. 155, 124105 (2021) Read the article → Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions  Hong-Zhou Ye, and Timothy C. Berkelbach J. Chem. Phys. 155, 124106 (2021) Read the article → The localization spread and polarizability of rings and periodic chains  Celestino Angeli, Gian Luigi Bendazzoli, Stefano Evangelisti, and J. Arjan Berger J. Chem. Phys. 155, 124107 (2021) Read the article → Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?  Robin Grotjahn, and Martin Kaupp J. Chem. Phys. 155, 124108 (2021) Read the article → Detailed quasiclassical dynamics of the F− + CH3Br reaction on an ab initio analytical potential energy surface  Viktor Tajti, Tibor Győri, and Gábor Czakó J. Chem. Phys. 155, 124301 (2021) Read the article → Mechanical behavior of single layer MoS2 sheets with aligned defects under uniaxial tension  Yekun Han, Peijian Chen, Jiaming Zhu, Hao Liu, and Yingying Zhang Journal of Applied Physics 130, 124302 (2021) Read the article → Reduction of g-factor due to Rashba effect in graphene  Amit Shrestha, Katsuhiko Higuchi, Shunsuke Yoshida, and Masahiko Higuchi Journal of Applied Physics 130, 124303 (2021) Read the article → Observation of a dipole-bound excited state in 4-ethynylphenoxide and comparison with the quadrupole-bound excited state in the isoelectronic 4-cyanophenoxide  Yue-Rou Zhang, Dao-Fu Yuan, Chen-Hui Qian, and Lai-Sheng Wang J. Chem. Phys. 155, 124305 (2021) Read the article → The microscopic mechanism of bulk melting of ice    Clemens Moritz, Phillip L. Geissler, and Christoph Dellago J. Chem. Phys. 155, 124501 (2021) Read the article → Liquid state properties of SEI components in dimethoxyethane  Ethan P. Kamphaus, and Perla B. Balbuena J. Chem. Phys. 155, 124701 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 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.