Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert August 2023 Quantum Chemistry MY SETTINGS > A neural network-based method for spruce tonewood characterization  David Giuseppe Badiane,Sebastian Gonzalez,Raffaele Malvermi,Fabio Antonacci,Augusto Sarti J Acoust Soc Am 154, 730–738 (2023) Read the article → Computational quantum chemistry of metal–organic frameworks  Indrani Choudhuri,Jingyun Ye,Donald G. Truhlar Chem. Phys. Rev. 4, 031304 (2023) Read the article → Mechanism of residue formation on Ge-rich germanium antimony tellurium alloys after plasma etching  Benjamin Fontaine,Christelle Boixaderas,Jérôme Dubois,Pascal Gouraud,Arnaud Rival,Nicolas Posseme Journal of Vacuum Science & Technology A 41, 053005 (2023) Read the article → Erratum: "Electronic structure of InSb (001), (110), and (111)B surfaces" [J. Vac. Sci. Technol. B 41, 032808 (2023)]  Jason T. Dong,Hadass S. Inbar,Mihir Pendharkar,Teun A. J. van Schijndel,Elliot C. Young,Connor P. Dempsey,Christopher J. Palmstrøm Journal of Vacuum Science & Technology B 41, 053401 (2023) Read the article → A first principles study of the in-plane strain effects on the dielectric constant of high-κ Be0.25Mg0.75O superlattice  Seungjae Yoon,Gyuseung Han,Kun Hee Ye,Taeyoung Jeong,Cheol Seong Hwang,Jung-Hae Choi Journal of Applied Physics 134, 054102 (2023) Read the article → Topological analysis of information-theoretic quantities in density functional theory  Xin He,Tian Lu,Chunying Rong,Shubin Liu,Paul W. Ayers,Wenjian Liu J. Chem. Phys. 159, 054112 (2023) Read the article → N-representability violations in truncated equation-of-motion coupled-cluster methods  Stephen H. Yuwono,A. Eugene DePrince, III J. Chem. Phys. 159, 054113 (2023) Read the article → Effect of static electric fields on liquid water, its structure, dynamics, and hydrogen bond asymmetry: A molecular dynamics simulation study of TIP4P/2005 water model  Mahabir Prasad,Niall J. English,Somendra Nath Chakraborty J. Chem. Phys. 159, 054504 (2023) Read the article → Toward more accurate surface properties of ceria using many-body perturbation theory  Ziyang Wei,George Yan,Philippe Sautet J. Chem. Phys. 159, 054708 (2023) Read the article → Engineering the electro-optic effect in HfO2 and ZrO2 through strain and polarization control  Francesco Delodovici,Cassidy Atkinson,Ran Xu,Pierre-Eymeric Janolin,S. Pamir Alpay,Charles Paillard Journal of Applied Physics 134, 055108 (2023) Read the article → Optical properties and electronic structures of intrinsic gapped metals: Inverse materials design principles for transparent conductors  Muhammad Rizwan Khan,Harshan Reddy Gopidi,Oleksandr I. Malyi Appl. Phys. Lett. 123, 061101 (2023) Read the article → Excitons dynamic modulation by tailoring size of high-entropy Mo0.64W0.36S2 alloy  Jianlong Kang,Yiduo Wang,Li Zhou,Omar A. Al-Hartomy,S. Wageh,Yingwei Wang,Han Zhang,Si Xiao,Jun He Appl. Phys. Lett. 123, 061107 (2023) Read the article → Ice adhesion mechanism on the patterned surface of aluminum matrix and array graphene based on molecular dynamics simulations  Lingfeng Zhao,Weilan Liu,Yizhou Shen,Yangjiangshan Xu,Biao Jiang,Jie Tao Appl. Phys. Lett. 123, 061602 (2023) Read the article → Suppressing the pancake bouncing induced secondary contact on superhydrophobic surfaces via jet splash  Lei Liu,Chunfang Guo,Rui Yang,Jiangtao Lu,Senyun Liu Appl. Phys. Lett. 123, 061603 (2023) Read the article → Effects of lattice distortion and amount of d electrons on the pressure-driven structural phase transition in ZnO: A comparative study of V-, Mn-, and Co-doped ZnO  Chih-Ming Lin,Yu-Chin Tseng,Yi-Jia Tsai,Yu-Sheng Lin,Sheng-Rui Jian,Yu-Chun Chuang,Jenh-Yih Juang Appl. Phys. Lett. 123, 062101 (2023) Read the article → Tuning donor level of nitrogen-doped diamond by deep strain engineering—An ab initio study  Limin Yang,Rong Fan,Alice Hu,Junzhang Ma,Yingxia Liu,Yang Lu Appl. Phys. Lett. 123, 062105 (2023) Read the article → Deformation insensitive thermal conductance of the designed Si metamaterial  Lina Yang,Quan Zhang,Gengkai Hu,Nuo Yang Appl. Phys. Lett. 123, 062201 (2023) Read the article → Enhancing performance of blue ZnTeSe-based quantum dot light-emitting diodes through dual dipole layers engineering  Qiuyan Li,Sheng Cao,Yuhe Bi,Peng Yu,Ke Xing,Yusheng Song,Zhentao Du,Bingsuo Zou,Jialong Zhao Appl. Phys. Lett. 123, 063302 (2023) Read the article → Interfacial coupling and dopant-induced electronic modulation enabling Mn–CoP/MXene heterostructures to reduce alkaline HER energy barriers  Manman Guo,You Lian,Yuxi Yuan,Ting Yu,Yaohui Qu,Cailei Yuan Appl. Phys. Lett. 123, 063903 (2023) Read the article → Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes  Abhilash Patra,Anna I. Krylov,Shaama Mallikarjun Sharada J. Chem. Phys. 159, 064101 (2023) Read the article → On the specialization of Gaussian basis sets for core-dependent properties  Robbie T. Ireland,Laura K. McKemmish J. Chem. Phys. 159, 064102 (2023) Read the article → Graph neural networks classify molecular geometry and design novel order parameters of crystal and liquid  Satoki Ishiai,Katsuhiro Endo,Kenji Yasuoka J. Chem. Phys. 159, 064103 (2023) Read the article → Non-Markov models of single-molecule dynamics from information-theoretical analysis of trajectories  Kevin Song,Raymond Park,Atanu Das,Dmitrii E. Makarov,Etienne Vouga J. Chem. Phys. 159, 064104 (2023) Read the article → Photodissociation dynamics of methylamine in the blue edge of the A-band. II. The NH2 + CH3 channel  Javier Cachón,Pedro Recio,Alexandre Zanchet,Sonia Marggi Poullain,Luis Bañares J. Chem. Phys. 159, 064302 (2023) Read the article → Fluorine and related complexes in α-Al2O3  Minseok Choi,Chris G. Van de Walle Journal of Applied Physics 134, 064501 (2023) Read the article → Growth rate of CO2 and CH4 hydrates by means of molecular dynamics simulations  S. Blazquez,M. M. Conde,C. Vega,E. Sanz J. Chem. Phys. 159, 064503 (2023) Read the article → Local structure, thermodynamics, and melting of boron phosphide at high pressures by deep learning-driven ab initio simulations  N. M. Chtchelkatchev,R. E. Ryltsev,M. V. Magnitskaya,S. M. Gorbunov,K. A. Cherednichenko,V. L. Solozhenko,V. V. Brazhkin J. Chem. Phys. 159, 064507 (2023) Read the article → Structural relaxation of water during rapid cooling from ambient temperatures  Loni Kringle,Bruce D. Kay,Greg A. Kimmel J. Chem. Phys. 159, 064509 (2023) Read the article → Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level    Philipp Pracht,John W. R. Morgan,David J. Wales J. Chem. Phys. 159, 064801 (2023) Read the article → Pyrovskite: A software package for the high-throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems  Robert Stanton,Dhara J. Trivedi J. Chem. Phys. 159, 064803 (2023) Read the article → Effects of sequence-dependent non-native interactions in equilibrium and kinetic folding properties of knotted proteins  João N. C. Especial,Patrícia F. N. Faísca J. Chem. Phys. 159, 065101 (2023) Read the article → Effect of intrinsic vacancies on the electromagnetic properties of half-doped Sm0.5Ca0.5MnO3 manganites studied by positron annihilation  S. J. Huang,J. D. Liu,Z. W. Pan,H. J. Zhang,B. J. Ye Journal of Applied Physics 134, 065104 (2023) Read the article → An optimized growth model for Fe/Pt heteroepitaxy by computational and structural studies  Dimitrios Karfaridis,Stefanos Giaremis,Thomas Kehagias,Joseph Kioseoglou,Evangelos Th. Papaioannou,George Vourlias Journal of Applied Physics 134, 065301 (2023) Read the article → Erratum: "A new generation of diagonal self-energies for the calculation of electron removal energies" [J. Chem. Phys 155, 204107 (2021)]  Ernest Opoku,Filip Pawłowski,J. V. Ortiz J. Chem. Phys. 159, 069901 (2023) Read the article → Perspective on imaging antiferromagnetic domains in thin films with the magneto-optical birefringence effect    Chao Zhou,Jia Xu,Tong Wu,Yizheng Wu APL Mater 11, 080902 (2023) Read the article → Transient flow modeling in viscoelastic pipes: A comprehensive review of literature and analysis  Vincent Tjuatja,Alireza Keramat,Bin Pan (彬 潘),彬 潘,Huan-Feng Duan (焕丰 段),焕丰 段,Bruno Brunone,Silvia Meniconi Physics of Fluids 35, 081302 (2023) Read the article → Morphology evolution and dynamics of sliding nanodroplets under external forces: A molecular dynamics study  Wenbin Liu (刘文斌),刘文斌,Jianguo Zhang (张建国),张建国,Hong Liu (刘鸿),刘鸿 Physics of Fluids 35, 082010 (2023) Read the article → A novel diagnostic for dust particle size in a low-pressure nanodusty plasma based on the decay of the electron density released by laser-induced photodetachment    T. J. M. Donders,T. J. A. Staps,J. Beckers Physics of Plasmas 30, 083703 (2023) Read the article → Dynamical property and triadic interaction of Beltrami-type rotating waves  Rafael González,Gustavo Sarasua,Carlos D. Vigh Physics of Fluids 35, 084108 (2023) Read the article → Bidirectional motion characteristics of resonant inertial impact rotating piezoelectric motor based on self-clamping structure  Liangguo He,Zhikai Wan,Kun Li,Liang Huang,Chengliang Pan,Xinfang Ge,Xukang Yue,An Qian Rev Sci Instrum 94, 085003 (2023) Read the article → Solving quantum billiard eigenvalue problems with physics-informed machine learning    Elliott G. Holliday,John F. Lindner,William L. Ditto AIP Advances 13, 085013 (2023) Read the article → Excited dipole bound electronic states of potassium iodide anions: A theoretical perspective    Yi Lian,Lidan Xiao,Lulu Li,Lili Bian,Haifeng Xu,Bing Yan AIP Advances 13, 085208 (2023) Read the article → Adsorption of DNA nucleobases on single-layer Ti3C2 MXene and graphene: vdW-corrected DFT and NEGF studies    Benjamin O. Tayo,Michael A. Walkup,Serkan Caliskan AIP Advances 13, 085213 (2023) Read the article → Adsorption study of SF6 molecules on Pt-doped two-dimensional material Ti3C2Tx Mxene    Xiangyu Wang (王相宇),王相宇,Fuping Zeng (曾福平),曾福平,Hao Qiu (邱浩),邱浩,Xinnuo Guo (郭欣诺),郭欣诺,Qiang Yao (姚强),姚强,Long Li (李龙),李龙,Ju Tang (唐炬),唐炬 AIP Advances 13, 085217 (2023) Read the article → The effect of electric field on the pyrolysis of transformer insulation oil–paper based on molecular dynamics    Xiaoxing Zhang,Fujin Cai,Shuo Jin,Hui Lin,Rui Fang,Yunjian Wu AIP Advances 13, 085307 (2023) Read the article → Molecular dynamics simulation and experiment on analyzing mechanical properties of PMMA/SiO2 composites based on interfacial interaction    Linan Zhang,Tongzhou Shen,Liqun Wu,Hongcheng Wang,Hongying Liu AIP Advances 13, 085311 (2023) Read the article → High-order mode interface states of surface water waves based on non-Bragg resonances    Yue Gao,Lin-Ge Wang,Liu-Wei Qian,Ya-Xian Fan,Zhi-Yong Tao AIP Advances 13, 085314 (2023) Read the article → Computational methodologies hunt for elusive metal-organic frameworks  While this class of materials is renowned for their versatility, finding exactly the right properties can be challenging without powerful analysis techniques. Avery Thompson Scilight 2023, 321101 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 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.