Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert July 2024 Quantum Chemistry MY SETTINGS > Synthesis and antibacterial activity test of aminoalkylated eugenol compounds in vitro and in silico  Jufrizal Syahri,Nurlaili,Anisa Aulia Rahim,Roma Dhony,Shinta Okka Zulya,Sri Wahyuningsih AIP Conf. Proc. 3027, 020008 (2024) Read the article → Whispering gallery mode sensing through the lens of quantum optics, artificial intelligence, and nanoscale catalysis    Ekaterina Zossimova,Callum Jones,Kulathunga Mudalige Kalani Perera,Srikanth Pedireddy,Michael Walter,Frank Vollmer Appl. Phys. Lett. 125, 030501 (2024) Read the article → THz generation by AlGaAs/GaAs heterostructured p-i-n diode  V. Trukhin,I. Mustafin,V. Malevich,X. Fan,V. Kalinovskii,E. Kontrosh,K. Prudchenko Appl. Phys. Lett. 125, 031101 (2024) Read the article → Effect of tensile and compressive strain on the gate leakage current and inverse piezoelectric effect in AlGaN/GaN HEMT devices  Yiqun Zhang,Hui Zhu,Xing Liu,Zhirang Zhang,Chao Xu,Keyu Ren,Chunsheng Guo,Yamin Zhang,Lixing Zhou,Shiwei Feng Appl. Phys. Lett. 125, 032101 (2024) Read the article → Manipulating the metal–insulator transitions and thermoelectric bi-functionality for correlated vanadium dioxide pellets  Xuanchi Zhou,Yongjie Jiao,Haifan Li Appl. Phys. Lett. 125, 032103 (2024) Read the article → Wafer-scale bonded GaN–AlN with high interface thermal conductance  Man Li,Kaicheng Pan,Yijun Ge,Kenny Huynh,Mark S. Goorsky,Timothy S. Fisher,Yongjie Hu Appl. Phys. Lett. 125, 032104 (2024) Read the article → STORMM: Structure and topology replica molecular mechanics for chemical simulations    David S. Cerutti,Rafal Wiewiora,Simon Boothroyd,Woody Sherman J. Chem. Phys. 161, 032501 (2024) Read the article → Spin Hall effect in doped ferroelectric HfO2  Qin Zhang,Xu Chen,Yue Yu,Huinan Li,Mingbo Dou,G. Gurung,Xianjie Wang,L. L. Tao Appl. Phys. Lett. 125, 032905 (2024) Read the article → 2D MnTiX2 (X = F/Cl/Br) monolayers: Robust valley-polarized quantum anomalous Hall insulators with high transition temperatures and wide bandgaps  Yuanyuan Duan,Xiaokang Xu,Yuqing Mao,Xianghong Niu,Huijie Lian,Xiaojing Yao,Jinlian Lu,Ailei He,Yongjun Liu,Xiuyun Zhang Appl. Phys. Lett. 125, 033101 (2024) Read the article → Symmetry-breaking-enhanced power conversion efficiency of 2D van der Waals heterostructures  Tao Huang,Zi-Xuan Yang,Lei Li,Hui Wan,Tao Zhang,Gui-Fang Huang,Wangyu Hu,Wei-Qing Huang Appl. Phys. Lett. 125, 033901 (2024) Read the article → Large magnetocaloric refrigeration performance near room temperature in monolayer transition metal dihalides  Weifeng Xie,Xiong Xu,Fangbiao Li,Guangwei Zhai,Yunliang Yue,Min Li,Hui Wang Appl. Phys. Lett. 125, 033903 (2024) Read the article → Catalyst–sulfur bidirectional stimulation to accelerate redox kinetics for high-performance cryogenic lithium-sulfur batteries  Yang Zhou,Siyi Qian,Jinqiu Zhou,Lifang Zhang,Yu Cheng,Jie Liu,Chenglin Yan,Tao Qian Appl. Phys. Lett. 125, 033905 (2024) Read the article → A reduced cost four-component relativistic unitary coupled cluster method for atoms and molecules  Kamal Majee,Sudipta Chakraborty,Tamoghna Mukhopadhyay,Malaya K. Nayak,Achintya Kumar Dutta J. Chem. Phys. 161, 034101 (2024) Read the article → Jahn–Teller effect driven dielectric anomaly and intrinsic magnetodielectric behaviors in nickel chromate    L. G. Wang,H. Cui,C. M. Zhu,R. Wang,G. B. Yu,X. F. Su,X. L. Jiang,Y. Jiang J. Appl. Phys. 136, 034102 (2024) Read the article → Quantum gate control of polar molecules with machine learning  Zuo-Yuan Zhang,Jie-Ru Hu,Yu-Yan Fang,Jin-Fang Li,Jin-Ming Liu,Xinning Huang,Zhaoxi Sun J. Chem. Phys. 161, 034102 (2024) Read the article → First-principles calculations on charge states and solubility of impurity defects in BaTiO3    Tomosato Kanagawa,Daisuke Hirai,Sakyo Hirose J. Appl. Phys. 136, 034103 (2024) Read the article → PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics  John P. Pederson,Jesse G. McDaniel J. Chem. Phys. 161, 034103 (2024) Read the article → Large-scale simulation of thermal conductivity in CaSiO3 perovskite with neuroevolution potential  Feiyang Xu,Dong Wang,Zhiguo Li,Hongxing Song,Lei Liu,Huayun Geng,Jianbo Hu,Xiangrong Chen Appl. Phys. Lett. 125, 034104 (2024) Read the article → Stochastically accelerated perturbative triples correction in coupled cluster calculations  Yann Damour,Alejandro Gallo,Anthony Scemama J. Chem. Phys. 161, 034104 (2024) Read the article → Ultrafast photochemistry and electron diffraction for cyclobutanone in the S2 state: Surface hopping with time-dependent density functional theory  Ericka Roy Miller,Sean J. Hoehn,Abhijith Kumar,Dehua Jiang,Shane M. Parker J. Chem. Phys. 161, 034105 (2024) Read the article → Trapping of particles diffusing in cylindrical cavity of arbitrary length and radius by two small absorbing disks on the cavity side wall: Narrow escape theory and beyond  Leonardo Dagdug,Alexander M. Berezhkovskii J. Chem. Phys. 161, 034107 (2024) Read the article → Screened optimally tuned range separated hybrid functional for solvated low bandgap molecular systems  Reinaldo V. Dantas Filho,Thiago B. de Queiroz J. Chem. Phys. 161, 034109 (2024) Read the article → Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures  Xiaoyu Wang,Bingqing Cheng J. Chem. Phys. 161, 034111 (2024) Read the article → Modeling temperature-dependent transport properties in dissipative particle dynamics: A top-down coarse-graining toward realistic dynamics at the mesoscale  N. Lauriello,M. Lísal,G. Boccardo,D. Marchisio,A. Buffo J. Chem. Phys. 161, 034112 (2024) Read the article → Theory for proton-coupled energy transfer  Kai Cui,Sharon Hammes-Schiffer J. Chem. Phys. 161, 034113 (2024) Read the article → Understanding dynamics in coarse-grained models. IV. Connection of fine-grained and coarse-grained dynamics with the Stokes–Einstein and Stokes–Einstein–Debye relations  Jaehyeok Jin,Gregory A. Voth J. Chem. Phys. 161, 034114 (2024) Read the article → Efficient spatial separation for chiral molecules via optically induced forces  Jian-Jian Cheng J. Chem. Phys. 161, 034115 (2024) Read the article → Toward a numerically efficient description of bulk-solvated anionic states  Matheus B. Kiataki,Kaline Coutinho,Márcio T. do N. Varella J. Chem. Phys. 161, 034301 (2024) Read the article → Thermodynamics and electronic structure of edges in monolayer MoSi2N4    Atharva S. Burte,Omar Abdelrahman,André R. Muniz,Ashwin Ramasubramaniam J. Appl. Phys. 136, 034302 (2024) Read the article → Fixed-node diffusion Monte Carlo shows promise for modeling reaction thermochemistry of hydrocarbon-based radicals  Timothy B. Huber,Ralph A. Wheeler J. Chem. Phys. 161, 034303 (2024) Read the article → Accurate ab initio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction  Zhao Tu,Jiaqi Li,Mingjuan Yang,Yizhuo Chen,Yan Wang,Hongwei Song J. Chem. Phys. 161, 034304 (2024) Read the article → Mutual synergistic regulation of chloride anion and cesium cation binding using a new designed macrocyclic multi-functional sites receptor: A case of DFT computational prediction  Kun Yuan,Qingqing Yao,Yanzhi Liu J. Chem. Phys. 161, 034305 (2024) Read the article → Cyanonaphthalene and cyanonaphthyl radicals: Vibrational structures via computed negative ion photoelectron spectra and thermochemistry of 1- and 2-cyanonaphthalene  Nolan J. White,Lucia A. Vargas,Wyatt W. Tunstall,Dushmantha N. Koku Hannadige Abeysooriya,Wilson K. Gichuhi J. Chem. Phys. 161, 034306 (2024) Read the article → The photochemical trans → cis and thermal cis → trans isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system  Dilawar Singh Sisodiya,Anjan Chattopadhyay J. Chem. Phys. 161, 034307 (2024) Read the article → The x-ray absorption spectrum of the tert-butyl radical: An experimental and computational investigation  Dorothee Schaffner,Theo Juncker von Buchwald,Emil Karaev,Michele Alagia,Robert Richter,Stefano Stranges,Sonia Coriani,Ingo Fischer J. Chem. Phys. 161, 034309 (2024) Read the article → Binary phase behavior of select organosulfur compounds in supercritical carbon dioxide: A Monte Carlo molecular simulation study  Derek K. DeMartinis,John M. Stubbs J. Chem. Phys. 161, 034501 (2024) Read the article → Photon-assisted electron depopulation of 4H-SiC/SiO2 interface states in n-channel 4H-SiC metal–oxide–semiconductor field effect transistors    M. Weger,J. Kuegler,M. Nelhiebel,M. Moser,M. Bockstedte,G. Pobegen J. Appl. Phys. 136, 034502 (2024) Read the article → Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study  Idney Brandão,Herbert C. Georg,Marcos A. Castro,Tertius L. Fonseca J. Chem. Phys. 161, 034503 (2024) Read the article → Early prediction of spinodal-like relaxation events in supercooled liquid water    Nico Di Fonte,Chiara Faccio,Laura Zanetti-Polzi,Isabella Daidone J. Chem. Phys. 161, 034505 (2024) Read the article → Uncovering the binding nature of thiocyanate in contact ion pairs with lithium ions  Samadhan H. Deshmukh,Ernest O. Nachaki,Daniel G. Kuroda J. Chem. Phys. 161, 034507 (2024) Read the article → Diffusionless rotator–crystal transitions in colloidal truncated cubes  Abhishek Kumar Sharma,Fernando A. Escobedo J. Chem. Phys. 161, 034509 (2024) Read the article → Resonance Raman intensity analysis of photoactive metal-organic frameworks  Joe Brennan,Tae Hoon Choi,Zoe M. Soilis,Nathaniel L. Rosi,J. Karl Johnson,Renee Frontiera J. Chem. Phys. 161, 034701 (2024) Read the article → Slow polymer dynamics in poly(3-hexylthiophene) probed by muon spin relaxation    S. Takeshita,K. Hori,M. Hiraishi,H. Okabe,A. Koda,D. Kawaguchi,K. Tanaka,R. Kadono J. Appl. Phys. 136, 034701 (2024) Read the article → First-principles investigation of positively charged and neutral oxygen vacancies in amorphous silica  Yuqi Wang,Yaolin Zhao,Zhongcun Chen,Ziqi Jia,Dayin Tong,Shaowei Nie,Zitong Han J. Chem. Phys. 161, 034705 (2024) Read the article → LaFeSi–LaFe13−xSix composites: Modulating magnetic and magnetocaloric properties through inherent stress manipulation    Tyler J. Del Rose,Rajiv K. Chouhan,Andrew Doyle,Arjun K. Pathak,Yaroslav Mudryk J. Appl. Phys. 136, 035101 (2024) Read the article → Unlocking the unfolded structure of ubiquitin: Combining time-resolved x-ray solution scattering and molecular dynamics to generate unfolded ensembles  Adam K. Nijhawan,Denis Leshchev,Darren J. Hsu,Arnold M. Chan,Dolev Rimmerman,Jiyun Hong,Irina Kosheleva,Robert Henning,Kevin L. Kohlstedt,Lin X. Chen J. Chem. Phys. 161, 035101 (2024) Read the article → Role of dislocations on martensitic transformation temperatures and microstructure: A molecular dynamics study    David Farache,Saswat Mishra,Shivam Tripathi,Alejandro Strachan J. Appl. Phys. 136, 035106 (2024) Read the article → Pressure-induced optical anisotropy of HfS2    Igor Antoniazzi,Tomasz Woźniak,Amit Pawbake,Natalia Zawadzka,Magdalena Grzeszczyk,Zahir Muhammad,Weisheng Zhao,Jordi Ibáñez,Clement Faugeras,Maciej R. Molas,Adam Babiński J. Appl. Phys. 136, 035901 (2024) Read the article → Desorption model of volatile Ru species induced by partial chlorination on Ru(0001) under an O2/Cl2-based plasma process  Masaya Imai,Miyako Matsui,Ryoko Sugano,Yohei Ishii,Makoto Miura,Kenichi Kuwahara J. Vac. Sci. Technol. B 42, 042209 (2024) Read the article → Plasmonic magnesium arrays with nanosphere lithography    Zeki Semih Pehlivan,Andrey Ten,Thomas M. R. Wayman,Emilie Ringe APL Photonics 9, 071302 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 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 AIP Publishing. 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@aip.org. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@aip.org or visit pubs.aip.org/advertising.