Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert October 2021 Quantum Chemistry My Settings Metal cations drive carbon dioxide's chemical reduction  Experimental evidence confirms one long-standing hypothesis: Positively charged metal ions stabilize the reaction's intermediate molecules. Alex Lopatka Physics Today 74, 20 (2021) Read the article → The first 30 years of computer simulation  Christoph Dellago Physics Today 74, 62 (2021) Read the article → Electronic spectra, topological states, and impurity effects in graphene nanoribbons  Yu. G. Pogorelov, D. Kochan, and V. M. Loktev Low Temperature Physics 47, 754 (2021) Read the article → Phenomenological description of spin dynamics in antiferromagnets: Short history and modern development  E. G. Galkina, and B. A. Ivanov Low Temperature Physics 47, 765 (2021) Read the article → Magnetic vortices in media with spatially inhomogeneous exchange interaction  A. S. Kovalev Low Temperature Physics 47, 774 (2021) Read the article → Molecular dopants: Tools to control the electronic structure of metal halide perovskite interfaces      Fengyu Zhang, Hannah L. Smith, and Antoine Kahn Applied Physics Reviews 8, 041301 (2021) Read the article → Emulsion formulation of curcumin in soybean oil with a combination surfactant of Tween-80 and lecithin using wet ball milling method  Miftakhul Jannah, Maria Lucia Ardhani Dwi Lestari, Ellya Indah Yanti, and Zubaidah Ningsih AIP Conference Proceedings 2360, 050005 (2021) Read the article → Molecular docking of synthetic flavone, flavanone and chalcone series with HER2 and CDK8 as anticancer candidate  Winarto Haryadi, Harno Dwi Pranowo, and Chairil Anwar AIP Conference Proceedings 2360, 050024 (2021) Read the article → In silico molecular docking study of gallic acid as inhibitor epidermal growth factor receptor and Bcl-2  Nuril Muhammad Zidni Amin, Sasangka Prasetyawan, and Arie Srihardyastutie AIP Conference Proceedings 2360, 050039 (2021) Read the article → DFT and molecular docking investigations anthocyanidin to the human epidermal receptor-2 receptor (HER-2) in breast cancer  Mirella Fonda Maahury, and Veliyana Londong Allo AIP Conference Proceedings 2360, 050044 (2021) Read the article → Investigating the magnetic and atomic interface configuration for a model Fe/CrN bilayer system  Khan Alam, Rodrigo Ponce-Pérez, Kai Sun, Andrew Foley, Noboru Takeuchi, and Arthur R. Smith Journal of Vacuum Science & Technology A 39, 063209 (2021) Read the article → Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium      Tingting Zhang, Yuechao Wang, Jiawei Xian, Shuaichuang Wang, Jun Fang, Suqing Duan, Xingyu Gao, Haifeng Song, and Haifeng Liu Matter and Radiation at Extremes 6, 068401 (2021) Read the article → Dynamic transition of nanosilicon from indirect to direct-like nature by strain-induced structural relaxation    Kevin Mantey, Huw Morgan, Jack Boparai, Zain Yamani, Ersin Bahceci, and Munir Hasan Nayfeh AIP Advances 11, 095319 (2021) Read the article → Micro-rheology of a particle in a nonlinear bath: Stochastic Prandtl–Tomlinson model  Rohit Jain, Félix Ginot, and Matthias Krüger Physics of Fluids 33, 103101 (2021) Read the article → Dyson's disordered linear chain from a random matrix theory viewpoint  Peter J. Forrester J. Math. Phys. 62, 103302 (2021) Read the article → Enhancing mechanical properties of NbZrMo alloy by maximizing configurational entropy from first-principles calculations      Mahdi Rizvandi, and Ali Sadeghi AIP Advances 11, 105001 (2021) Read the article → Structural, electronic, mechanical, thermal, and optical properties of UIr3 under pressure: A comprehensive DFT study      Wasif Abu Dujana, Arpon Podder, Ovijit Das, Md. Solayman, M. T. Nasir, M. A. Rashid, Md Saiduzzaman, and M. A. Hadi AIP Advances 11, 105205 (2021) Read the article → The superatomic state beyond conventional magic numbers: Ligated metal chalcogenide superatoms    Shiv N. Khanna, Arthur C. Reber, Dinesh Bista, Turbasu Sengupta, and Ryan Lambert J. Chem. Phys. 155, 120901 (2021) Read the article → Trapping of H2− in aluminum hydride, Al4H14−  Boggavarapu Kiran, Kit H. Bowen, and Anil K. Kandalam J. Chem. Phys. 155, 121101 (2021) Read the article → Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics  Mauricio J. del Razo, Manuel Dibak, Christof Schütte, and Frank Noé J. Chem. Phys. 155, 124109 (2021) Read the article → Prediction of multiple dry–wet transition pathways with a mesoscale variational approach  Shenggao Zhou, Yanan Zhang, Li-Tien Cheng, and Bo Li J. Chem. Phys. 155, 124110 (2021) Read the article → Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base    Xing Zhang, and John M. Herbert J. Chem. Phys. 155, 124111 (2021) Read the article → Statistical-law formulas for zero- to two-electron-transfer probabilities in proton–molecule and proton cancer therapy reactions from electron nuclear dynamics theory  Eivson D. Silva, Patrick M. McLaurin, and Jorge A. Morales J. Chem. Phys. 155, 124112 (2021) Read the article → Gas adsorption and separation in metal–organic frameworks by PC-SAFT based density functional theory  Jiarong Sang, Feng Wei, and Xinyan Dong J. Chem. Phys. 155, 124113 (2021) Read the article → Wigner localization in two and three dimensions: An ab initio approach  Miguel Escobar Azor, Estefania Alves, Stefano Evangelisti, and J. Arjan Berger J. Chem. Phys. 155, 124114 (2021) Read the article → An approximate coupled cluster theory via nonlinear dynamics and synergetics: The adiabatic decoupling conditions  Valay Agarawal, Chayan Patra, and Rahul Maitra J. Chem. Phys. 155, 124115 (2021) Read the article → The relevance of electronic perturbations in the warm dense electron gas    Zhandos Moldabekov, Tobias Dornheim, Maximilian Böhme, Jan Vorberger, and Attila Cangi J. Chem. Phys. 155, 124116 (2021) Read the article → From regular arrays of liquid metal nano-islands to single crystalline biatomic-layer gallium film: Molecular dynamics and first principle study  Xin Zhang, Haojie Zhang, Zewen Zong, Zhan Li, and Ximeng Chen Journal of Applied Physics 130, 124304 (2021) Read the article → Contacts between monolayer black phosphorene and metal electrodes: Ohmic, Schottky, and their regulating strategy  Kehua Zhong, Jiaxin Li, Guigui Xu, Yanmin Yang, Jian-Min Zhang, and Zhigao Huang Journal of Applied Physics 130, 124305 (2021) Read the article → Fully quantum calculations of O2–N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line  Maciej Gancewski, Hubert Jóźwiak, Ernesto Quintas-Sánchez, Richard Dawes, Franck Thibault, and Piotr Wcisło J. Chem. Phys. 155, 124307 (2021) Read the article → Emergent electronic properties in Co-deposited superatomic clusters  Holger Fiedler, Julia Schacht, Lukas Hammerschmidt, Vladimir Golovko, Nicola Gaston, and Jonathan E. Halpert J. Chem. Phys. 155, 124309 (2021) Read the article → Chemical transformations of [MAu8(PPh3)8]2+ (M = Pt, Pd) and [Au9(PPh3)8]3+ in methanol induced by irradiation of atmospheric pressure plasma  Sojiro Emori, Shinjiro Takano, Kiichirou Koyasu, and Tatsuya Tsukuda J. Chem. Phys. 155, 124312 (2021) Read the article → Salt dependent phase behavior of intrinsically disordered proteins from a coarse-grained model with explicit water and ions  Adiran Garaizar, and Jorge R. Espinosa J. Chem. Phys. 155, 125103 (2021) Read the article → Cavity-mediated cooperative shear transformation in metallic glasses  B. B. Fan, Y. Huang, and M. Z. Li Journal of Applied Physics 130, 125104 (2021) Read the article → Point defect formation near the epitaxial Ge(001) growth surface and the impact on phosphorus doping activation    Anurag Vohra, Geoffrey Pourtois, Roger Loo, and Wilfried Vandervorst Journal of Applied Physics 130, 125702 (2021) Read the article → M-center in 4H-SiC: Isothermal DLTS and first principles modeling studies  I. Capan, T. Brodar, R. Bernat, Ž. Pastuović, T. Makino, T. Ohshima, J. D. Gouveia, and J. Coutinho Journal of Applied Physics 130, 125703 (2021) Read the article → Vacancy-induced enhancement of electron–phonon coupling in cubic silicon carbide and its relationship to the two-temperature model  Salah Al Smairat, and Joseph Graham Journal of Applied Physics 130, 125902 (2021) Read the article → Multi-reference approach to the computation of double core-hole spectra  Bruno Nunes Cabral Tenorio, Piero Decleva, and Sonia Coriani J. Chem. Phys. 155, 131101 (2021) Read the article → Effect of short-range order on the mechanical behaviors of tensile and shear for NiCoFeCr  Xiaotao Liu, Hanyue Zhao, Hongsheng Ding, De-Ye Lin, and Fuyang Tian Appl. Phys. Lett. 119, 131904 (2021) Read the article → Cation-size mismatch as a predictive descriptor for structural distortion, configurational disorder, and valence-band splitting in II-IV-N2 semiconductors  Malhar Kute, Zihao Deng, Sieun Chae, and Emmanouil Kioupakis Appl. Phys. Lett. 119, 132104 (2021) Read the article → Oxygen-vacancy enhanced tunnel electroresistance in LaNiO3/BaTiO3/LaNiO3 ferroelectric tunnel junctions  Min Zhou, Xinyang Lu, Zewen Wu, Yiqun Xie, Yanxia Xing, and Yin Wang Appl. Phys. Lett. 119, 132903 (2021) Read the article → Effect of humidity on the microstructure and energy storage properties of polyetherimide  Mengjia Feng, Yu Feng, Zhijie Yang, Tiandong Zhang, Qingguo Chi, and Qingquan Lei Appl. Phys. Lett. 119, 132904 (2021) Read the article → Reversible modulation of metal–insulator transition in VO2 via chemically induced oxygen migration  Kun Han, Hanyu Wang, Liang Wu, Yu Cao, Dong-Chen Qi, Changjian Li, Zhen Huang, Xiao Li, and X. Renshaw Wang Appl. Phys. Lett. 119, 133102 (2021) Read the article → Gate-controlled quantum dots in monolayer WSe2  Justin Boddison-Chouinard, Alex Bogan, Norman Fong, Kenji Watanabe, Takashi Taniguchi, Sergei Studenikin, Andrew Sachrajda, Marek Korkusinski, Abdulmenaf Altintas, Maciej Bieniek, Pawel Hawrylak, Adina Luican-Mayer, and Louis Gaudreau Appl. Phys. Lett. 119, 133104 (2021) Read the article → Molecular dynamics study of the influence of microstructure on reaction front propagation in Al–Ni multilayers  Fabian Schwarz, and Ralph Spolenak Appl. Phys. Lett. 119, 133901 (2021) Read the article → The correlation between the covalent bonds and magnetocaloric properties of the Mn2−xFexPyGe1−yMz compounds      H. R. Zhang, D. M. Liu, Z. L. Zhang, S. B. Wang, M. Yue, Q. Z. Huang, and J. W. Lynn Journal of Applied Physics 130, 133901 (2021) Read the article → Ultralow thermal conductivity in tetrahydrofuran clathrate hydrate  Chengyang Yuan, Zhongyin Zhang, Jie Zhu, Jiafei Zhao, Lei Yang, Lunxiang Zhang, Yongchen Song, and Dawei Tang Appl. Phys. Lett. 119, 133902 (2021) Read the article → Hydrodynamic density functional theory for mixtures from a variational principle and its application to droplet coalescence  Rolf Stierle, and Joachim Gross J. Chem. Phys. 155, 134101 (2021) Read the article → Accurate full configuration interaction correlation energy estimates for five- and six-membered rings  Yann Damour, Mickaël Véril, Fábris Kossoski, Michel Caffarel, Denis Jacquemin, Anthony Scemama, and Pierre-François Loos J. Chem. Phys. 155, 134104 (2021) Read the article → Excited state dynamics in monolayer black phosphorus revisited: Accounting for many-body effects  Alexey V. Akimov J. Chem. Phys. 155, 134106 (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.