Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert September 2022 Quantum Chemistry My Settings Space pirates: A pursuit curve problem involving retarded time  Thales Azevedo, and Anderson Pelluso American Journal of Physics 90, 730 (2022) Read the article → The target of SARS-CoV-2: Analysis of N3 ligand binding energy vs. natural compounds (curcumin) using molecular dynamics of force fields CHARMM  Riyan Hidayat, Lutfi Rohman, and Artoto Arkundato AIP Conference Proceedings 2663, 030001 (2022) Read the article → Lennard-Jones and Morse potential comparison for studying the liquid lead corrosion  Hildayatul Karimah, Artoto Arkundato, Ratna Dewi Syarifah, Abu Khalid Rivai, and Fiber Monado AIP Conference Proceedings 2663, 030002 (2022) Read the article → Effect of nitrogen and argon as iron corrosion inhibitors in Pb-Mg eutectic  Umi Sa'adah, Artoto Arkundato, and Moh. Hasan AIP Conference Proceedings 2663, 030006 (2022) Read the article → Cuprous oxide photocathodes for solar water splitting      Jinshui Cheng, Linxiao Wu, and Jingshan Luo Chem. Phys. Rev. 3, 031306 (2022) Read the article → The reason why aurum is more noble than argentum according to density functional theory calculations  Eduardus Oldi Kristianto, Samuel Eka Putra Payong Masan, Febdian Rusydi, Andi Hamim Zaidan, and Herri Trilaksana AIP Conference Proceedings 2663, 070001 (2022) Read the article → Progress and prospects in the quantum anomalous Hall effect    Hang Chi, and Jagadeesh S. Moodera APL Materials 10, 090903 (2022) Read the article → Boron arsenate and its pressure-dependent auxetic properties    James N. Grima-Cornish, Liana Vella-Żarb, Joseph N. Grima, and Kenneth E. Evans APL Materials 10, 091109 (2022) Read the article → Uniaxial strain induced anisotropic bandgap engineering in freestanding BiFeO3 films    Xingyu Jiang, Yiren Liu, Yipeng Zang, Yuwei Liu, Tianyi Gao, Ningchong Zheng, Zhengbin Gu, Yurong Yang, Di Wu, and Yuefeng Nie APL Materials 10, 091110 (2022) Read the article → Growth of PdCoO2 films with controlled termination by molecular-beam epitaxy and determination of their electronic structure by angle-resolved photoemission spectroscopy    Qi Song, Jiaxin Sun, Christopher T. Parzyck, Ludi Miao, Qing Xu, Felix V. E. Hensling, Matthew R. Barone, Cheng Hu, Jinkwon Kim, Brendan D. Faeth, Hanjong Paik, Phil D. C. King, Kyle M. Shen, and Darrell G. Schlom APL Materials 10, 091113 (2022) Read the article → Two-electron wavefunctions are matrix product states with bond dimension three  Gero Friesecke, and Benedikt R. Graswald J. Math. Phys. 63, 091901 (2022) Read the article → Large-scale geometry obstructs localization  Matthias Ludewig, and Guo Chuan Thiang J. Math. Phys. 63, 091902 (2022) Read the article → Bi-exponential decay model of electron in Al2O3/Au NCs/Al2O3 structure    Jinhyeok Choi, Jinhong Park, Sang Hyeok Park, Yong Jun Park, Jeongwan Lee, Gonzalo Murillo, Misuk Kim, Kyu-Tae Lee, and Minbaek Lee AIP Advances 12, 095220 (2022) Read the article → Insights on modulating electronic and transport properties of the sawtooth–sawtooth penta-SiC2 nanoribbons under uniaxial small strain by first-principles calculations    Vo Van On, Pham Thi Bich Thao, Le Nhat Thanh, and Nguyen Thanh Tien AIP Advances 12, 095318 (2022) Read the article → Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple  Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen, and Trond Saue J. Chem. Phys. 157, 114106 (2022) Read the article → Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state  Emerson P. Lyra, and Luís F. M. Franco J. Chem. Phys. 157, 114107 (2022) Read the article → Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional  Javier Carmona-Espíndola, Anaid Flores, José L. Gázquez, Alberto Vela, and S. B. Trickey J. Chem. Phys. 157, 114109 (2022) Read the article → Imaginary-time open-chain path-integral approach for two-state time correlation functions and applications in charge transfer  Zengkui Liu, Wen Xu, Mark E. Tuckerman, and Xiang Sun J. Chem. Phys. 157, 114111 (2022) Read the article → Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMgn (n=2–12) clusters  Ben-Chao Zhu, Lei Bao, Ping-Ji Deng, Lu Zeng, Wen-Bin Kang, and Jia Guo J. Chem. Phys. 157, 114303 (2022) Read the article → Electronic states and transitions of PrO and PrO+ probed by threshold ionization spectroscopy and spin–orbit multiconfiguration perturbation theory  Yuchen Zhang, Taiji Nakamura, Lu Wu, Wenjin Cao, George Schoendorff, Mark S. Gordon, and Dong-Sheng Yang J. Chem. Phys. 157, 114304 (2022) Read the article → The dynamics of metal nanoparticles on a supporting interacting substrate  Gazi Mahmud, Hao Zhang, and Jack F. Douglas J. Chem. Phys. 157, 114505 (2022) Read the article → Correlation between ordering and shear thinning in confined OMCTS liquids  Yusei Kobayashi, Noriyoshi Arai, and Kenji Yasuoka J. Chem. Phys. 157, 114506 (2022) Read the article → Interaction confinement and electronic screening in two-dimensional nanofluidic channels    Nikita Kavokine, Paul Robin, and Lydéric Bocquet J. Chem. Phys. 157, 114703 (2022) Read the article → Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms  Yaqian Le, Changgeng Wei, Weichao Xue, Yi Li, Yongfan Zhang, and Wei Lin J. Chem. Phys. 157, 114704 (2022) Read the article → GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations  Zheyong Fan, Yanzhou Wang, Penghua Ying, Keke Song, Junjie Wang, Yong Wang, Zezhu Zeng, Ke Xu, Eric Lindgren, J. Magnus Rahm, Alexander J. Gabourie, Jiahui Liu, Haikuan Dong, Jianyang Wu, Yue Chen, Zheng Zhong, Jian Sun, Paul Erhart, Yanjing Su, and Tapio Ala-Nissila J. Chem. Phys. 157, 114801 (2022) Read the article → Well-tempered metadynamics applied to field-theoretic simulations of diblock copolymer melts  Thomas M. Beardsley, and Mark W. Matsen J. Chem. Phys. 157, 114902 (2022) Read the article → Impacts of various interfacial nanostructures on spectral phonon thermal boundary conductance  Rui Xie, Janak Tiwari, and Tianli Feng Journal of Applied Physics 132, 115108 (2022) Read the article → Understanding the switching mechanism of oxygen-doped Sb phase-change material: Insights from first principles  Yuemei Sun, Li Yuan, Xiaoqin Zhu, Weihua Wu, Yifeng Hu, and Zhitang Song Journal of Applied Physics 132, 115110 (2022) Read the article → Size-dependent ferroic phase transformations in GeSe nanoribbons  Yang Yang, Hongxiang Zong, Xiangdong Ding, and Jun Sun Appl. Phys. Lett. 121, 122903 (2022) Read the article → Temperature-sensitive hybridization of propagating and localized surface phonon polaritons in polar 4H-SiC nano-resonators  Tianhao Fei, Tao Cheng, Huanhuan Zhao, Xuejian Xie, Lei Zhang, Zhiwei Fu, Jia-Yue Yang, and Linhua Liu Journal of Applied Physics 132, 123101 (2022) Read the article → Two dimensional LiMgAs: A topological quantum catalyst for hydrogen evolution reaction  Raghottam M. Sattigeri, Prafulla K. Jha, Piotr Śpiewak, and Krzysztof J. Kurzydłowski Appl. Phys. Lett. 121, 123101 (2022) Read the article → High dimensionless figure of merit of the ZrI2 monolayer identified based on intrinsic carrier concentration and bipolar effect  Ming Jia, Chuan-Lu Yang, Mei-Shan Wang, and Xiao-Guang Ma Appl. Phys. Lett. 121, 123903 (2022) Read the article → Correction of residual errors in configuration interaction electronic structure calculations  Jerry L. Whitten J. Chem. Phys. 157, 124101 (2022) Read the article → Prediction of correlation energies using variational subspace valence bond  Graham D. Fletcher, Colleen Bertoni, Murat Keceli, and Michael J. D'Mello J. Chem. Phys. 157, 124104 (2022) Read the article → Pore formation in MoS2 monolayer under irradiation by swift heavy ions: A molecular dynamics study  A. Kolesnikova, and V. Osipov Journal of Applied Physics 132, 124301 (2022) Read the article → Quantitative dynamics of paradigmatic SN2 reaction OH− + CH3F on accurate full-dimensional potential energy surface  Jie Qin, Yang Liu, and Jun Li J. Chem. Phys. 157, 124301 (2022) Read the article → Chemical bonding between thorium and novel BN nanomaterials  U. N. Kurelchuk, A. V. Nikolaev, P. V. Borisyuk, and E. V. Tkalya Journal of Applied Physics 132, 124302 (2022) Read the article → Structural prediction of anion thiolate protected gold clusters of [Au28+7n(SR)17+3n]− (n = 0–4)  Endong Wang, Junxia Ding, Wenhua Han, and Shixia Luan J. Chem. Phys. 157, 124303 (2022) Read the article → Effect of nitrogen molecules on the growth kinetics at the interface between a (111) plane of cubic ice and water  Hiroki Nada J. Chem. Phys. 157, 124701 (2022) Read the article → Interfacial properties of binary azeotropic mixtures of simple fluids: Molecular dynamics simulation and density gradient theory      Jens Staubach, and Simon Stephan J. Chem. Phys. 157, 124702 (2022) Read the article → Configurational entropy, transition rates, and optimal interactions for rapid folding in coarse-grained model proteins  Margarita Colberg, and Jeremy Schofield J. Chem. Phys. 157, 125101 (2022) Read the article → Effect of atomic types and concentration on the mechanical properties of CoNi-based concentrated solid-solution alloys  Chao Zhang, Xinxin Wang, Shuai Chen, and Yong-Wei Zhang Journal of Applied Physics 132, 125101 (2022) Read the article → Atomic isotropic hyperfine properties for second row elements (Al–Cl)  David Feller, John F. Stanton, and Ernest R. Davidson J. Chem. Phys. 157, 126101 (2022) Read the article → Turning solar energy into Hydrogen with cuprous oxide  Cuprous oxide photocathode application in solar water splitting reviewed. Alane Lim Scilight 2022, 391104 (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.