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 Structure–property correlations for analysis of heterogeneous electrocatalysts    Elif Pınar Alsaç, Nataraju Bodappa, Alexander W. H. Whittingham, Yutong Liu, Adriana de Lazzari, and Rodney D. L. Smith Chem. Phys. Rev. 2, 031306 (2021) Read the article → Substitutional Co-mediated island-edge decoration in Co/Cu(001): A kinetic Monte Carlo study  Marvin A. Albao Journal of Vacuum Science & Technology A 39, 063201 (2021) Read the article → Comment on "Underlying simplicity of 5f unoccupied electronic structure" [J. Vac. Sci. Technol. A 39, 043205 (2021)]  J. G. Tobin, S. Nowak, S.-W. Yu, P. Roussel, R. Alonso-Mori, T. Kroll, D. Nordlund, T.-C. Weng, and D. Sokaras Journal of Vacuum Science & Technology A 39, 066001 (2021) Read the article → A comparison of three DFT exchange–correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycine  Ying Yuan, and Feng Wang J. Chem. Phys. 155, 094104 (2021) Read the article → Geometry optimization speedup through a geodesic approach to internal coordinates  Eric D. Hermes, Khachik Sargsyan, Habib N. Najm, and Judit Zádor J. Chem. Phys. 155, 094105 (2021) Read the article → Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, and grand canonical and canonical ensembles  So Hirata J. Chem. Phys. 155, 094106 (2021) Read the article → Solvent-scaling as an alternative to coarse-graining in adaptive-resolution simulations: The adaptive solvent-scaling (AdSoS) scheme      Alžbeta Kubincová, Sereina Riniker, and Philippe H. Hünenberger J. Chem. Phys. 155, 094107 (2021) Read the article → Behavior of Li-ion on the surface of Ti3C2–T (T = O, S, Se, F, Cl, Br) MXene: Diffusion barrier and conductive pathways  Konstantina A. Papadopoulou, David Parfitt, Alexander Chroneos, and Stavros-Richard G. Christopoulos Journal of Applied Physics 130, 095101 (2021) Read the article → Thickness-dependent Raman active modes of SnS thin films        Itsuki Yonemori, Sudipta Dutta, Kosuke Nagashio, and Katsunori Wakabayashi AIP Advances 11, 095106 (2021) Read the article → Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation    Christopher Shepard, Ruiyi Zhou, Dillon C. Yost, Yi Yao, and Yosuke Kanai J. Chem. Phys. 155, 100901 (2021) Read the article → Strain effect on oxygen evolution reaction of the SrTiO3 (0 0 1) surface  Linyuan Wen, Mingtao Li, Jinwen Shi, Yingzhe Liu, Tao Yu, Maochang Liu, and Zhaohui Zhou Appl. Phys. Lett. 119, 101601 (2021) Read the article → Strain-tunable phase transition and doping-induced magnetism in iodinene  Pengyu Liu, Guangbiao Zhang, Yuli Yan, Guanwei Jia, Chang Liu, Bing Wang, and Huabing Yin Appl. Phys. Lett. 119, 102403 (2021) Read the article → Acoustophoretic patterning of microparticles in a microfluidic chamber driven by standing Lamb waves  Jin-Chen Hsu, and Chih-Lei Chao Appl. Phys. Lett. 119, 103504 (2021) Read the article → Piezoelectric effect and polarization switching in Al1−xScxN    Haochen Wang, Nicholas Adamski, Sai Mu, and Chris G. Van de Walle Journal of Applied Physics 130, 104101 (2021) Read the article → Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals    Fabien Tran, Jan Doumont, Leila Kalantari, Peter Blaha, Tomáš Rauch, Pedro Borlido, Silvana Botti, Miguel A. L. Marques, Abhilash Patra, Subrata Jana, and Prasanjit Samal J. Chem. Phys. 155, 104103 (2021) Read the article → Constant potential simulations on a mesh    Ludwig J. V. Ahrens-Iwers, and Robert H. Meißner J. Chem. Phys. 155, 104104 (2021) Read the article → Variational coupled cluster for ground and excited states    Antoine Marie, Fábris Kossoski, and Pierre-François Loos J. Chem. Phys. 155, 104105 (2021) Read the article → Optimal radial basis for density-based atomic representations  Alexander Goscinski, Félix Musil, Sergey Pozdnyakov, Jigyasa Nigam, and Michele Ceriotti J. Chem. Phys. 155, 104106 (2021) Read the article → Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling  Thomas Plé, Simon Huppert, Fabio Finocchi, Philippe Depondt, and Sara Bonella J. Chem. Phys. 155, 104108 (2021) Read the article → Heterometallic rhodium clusters as electron reservoirs: Chemical, electrochemical, and theoretical studies of the centered-icosahedral [Rh12E(CO)27]n− atomically precise carbonyl compounds  Cristiana Cesari, Cristina Femoni, Tiziana Funaioli, Maria Carmela Iapalucci, Ivan Rivalta, Silvia Ruggieri, and Stefano Zacchini J. Chem. Phys. 155, 104301 (2021) Read the article → Robust nuclear hyperpolarization driven by strongly coupled nitrogen vacancy centers      Ralf Wunderlich, Robert Staacke, Wolfgang Knolle, Bernd Abel, Jürgen Haase, and Jan Meijer Journal of Applied Physics 130, 104301 (2021) Read the article → Breakdown of the Stokes–Einstein relationship and rapid structural ordering in CuZrAl metallic glass-forming liquids  F. Z. Chen, N. A. Mauro, S. M. Bertrand, P. McGrath, L. Zimmer, and K. F. Kelton J. Chem. Phys. 155, 104501 (2021) Read the article → Monte Carlo analysis of the influence of surface charges on GaN asymmetric nanochannels: Bias and temperature dependence  E. Pérez-Martín, I. Íñiguez-de-la-Torre, C. Gaquière, T. González, and J. Mateos Journal of Applied Physics 130, 104501 (2021) Read the article → Segregation on the nanoscale coupled to liquid water polyamorphism in supercooled aqueous ionic-liquid solution  Laura Zanetti-Polzi, Andrea Amadei, and Isabella Daidone J. Chem. Phys. 155, 104502 (2021) Read the article → Water molecules in CNT–Si3N4 membrane: Properties and the separation effect for water–alcohol solution  Winarto, Eiji Yamamoto, and Kenji Yasuoka J. Chem. Phys. 155, 104701 (2021) Read the article → Stepping closer to transparent, flexible electronics with new calculation methods  Theoretically investigating Raman modes of tin sulfide, a promising material for transparent electronics. Alane Lim Scilight 2021, 371102 (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.