Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2024 Quantum Chemistry MY SETTINGS > Chemistry Nobel honors protein design and modeling  Alex Lopatka Physics Today 77, 17–18 (2024) Read the article → The Lambert diffuse reflection model revisited  U. Peter Svensson,Lauri Savioja J. Acoust. Soc. Am. 156, 3788–3796 (2024) Read the article → Chemical mechanism for nucleation enhancement in atomic layer deposition of Pt by surface functionalization  Sujin Kwon,Bonggeun Shong J. Vac. Sci. Technol. A 43, 012401 (2025) Read the article → First-principles study of the electronic structure, Z2 invariant, and quantum oscillation in the kagome material CsV3Sb5    Shalika R. Bhandari,Mohd Zeeshan,Vivek Gusain,Keshav Shrestha,D. P. Rai APL Quantum 1, 046118 (2024) Read the article → Thin films as practical quantum materials: A status quo and beyond    Chaehyeong Ha,Yoon Jang Chung APL Mater. 12, 120901 (2024) Read the article → Observation of field-free spin–orbit torque switching in a single crystalline (Ga,Mn)(As,P) ferromagnetic film with perpendicular anisotropy    Kyung Jae Lee,Sanghoon Lee,Xinyu Liu,Margaret Dobrowolska,Jacek K. Furdyna APL Mater. 12, 121108 (2024) Read the article → The role of the dopant in the electronic structure of erbium-doped TiO2 for quantum emitters    J. B. Martins,G. Grant,D. Haskel,G. E. Sterbinsky,I. Masiulionis,K. E. Sautter,E. Karapetrova,S. Guha,J. W. Freeland APL Mater. 12, 121110 (2024) Read the article → Effect of grain boundaries on thermal transport in bi-layer graphene nano-ribbons    Temitope Boriwaye,Jihong Ma APL Mater. 12, 121112 (2024) Read the article → Molecular dynamics simulation on the density distribution and multilayer adsorption of methane in nanopores  Rui Zhang (张锐),张锐,Yao Tang (唐耀),唐耀 Physics of Fluids 36, 122001 (2024) Read the article → Instability and collapse mechanisms of O2 and N2 nanobubble gas–liquid interfaces: A molecular dynamics simulation study  Xuesong Zhang (张雪松),张雪松,Zhenzhong Fan (范振忠),范振忠,Li Cai (才力),才力,Yuanfeng Fu (付沅峰),付沅峰,Jingang Liu (刘金刚),刘金刚,Qilei Tong (仝其雷),仝其雷,Sanyuan Qiao (乔三原),乔三原,Ao Sun (孙傲),孙傲 Physics of Fluids 36, 122003 (2024) Read the article → Behavior of sodium dodecyl sulfate at the gas–liquid interface based on the coupling of temperature and calcium chloride concentration  Yurun Yang (杨雨润),杨雨润,Zhiguo Guo (郭志国),郭志国,Yi Lu (鲁义),鲁义,Lingjian Zhou (周令剑),周令剑,Biaohua Zheng (郑彪华),郑彪华,Wenhao Ye (叶文浩),叶文浩 Physics of Fluids 36, 122009 (2024) Read the article → Influence of initial relative positions on the square dual-particle sedimentation under free-release conditions  Tao Guo (郭涛),郭涛,Xue-jie Hu (虎雪洁),虎雪洁,Bang Yan (岩棒),岩棒,Zhu-mei Luo (罗竹梅),罗竹梅 Physics of Fluids 36, 123306 (2024) Read the article → Dual-frequency excited combination resonance and global stability of an oscillating cylindrical bubble  Jiaxin Yu (于佳鑫),于佳鑫,Jinxin Luo (罗锦昕),罗锦昕,Xiangqing Zhang (张湘晴),张湘晴,Yuning Zhang (张宇宁),张宇宁,Zhanhui Lu (卢占会),卢占会,Yuning Zhang (张宇宁),张宇宁 Physics of Fluids 36, 123312 (2024) Read the article → Analysis of electroosmotic flow in a symmetric wavy channel containing anisotropic porous material with varying zeta potential  Neelima Ghiya (नीलिमा घीया),नीलिमा घीया,Ashish Tiwari (आशीष तिवारी),आशीष तिवारी Physics of Fluids 36, 123606 (2024) Read the article → Black-box optimization technique for investigation of surface phase diagram    Makoto Urushihara,Kenji Yamaguchi,Ryo Tamura AIP Advances 14, 125008 (2024) Read the article → Arbitrary amplitude electron-acoustic solitary waves in magnetoplasma with Kaniadakis distributed electrons    Albandari W. Alrowaily,Muhammad Khalid,Abdul Kabir,Rasool Shah,C. G. L. Tiofack,Weaam Alhejaili,S. A. El-Tantawy AIP Advances 14, 125010 (2024) Read the article → 3D phononic Stiefel–Whitney insulator: A case study of 3D 3,42T32-type carbon allotrope (3,42T32-CA)    Yang Li AIP Advances 14, 125101 (2024) Read the article → Bandgap opening of ferric chloride intercalated graphene by applying small electric field    M. K. Indika Senevirathna,Duminda K. Samarakoon,Rosi Gunasinghe,Xiao-Qian Wang,Michael D. Williams AIP Advances 14, 125107 (2024) Read the article → Large eddy simulations and experimental studies of the influence of equivalence ratio on the combustion characteristics of turbulent NH3–CH4 premixed flames  Ping Wang (王平),王平,Zeyu Zhang (张泽雨),张泽雨,Kang Cheng (程康),程康,Weijia Qian (钱伟佳),钱伟佳,Ruiyang Shuai (帅瑞洋),帅瑞洋,Kailun Dai (戴凯论),戴凯论,Antonio Ferrante,Haotian Qi (祁浩天),祁浩天 Physics of Fluids 36, 125131 (2024) Read the article → DFT insights into the structural, mechanical, electronic, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases carbides    Md. Nurul Amin,Abdulla Al Faysal,Ahmed Azzouz-Rached,Faisal Islam Chowdhury,Jamal Uddin,Join Uddin,Jahidul Islam,Ali Reza Piyal,Anjan Kumar Chowdhury,A. K. M. Rezaur Rahman AIP Advances 14, 125302 (2024) Read the article → Chemical reaction simulator on quantum computers by first quantization—Basic treatment: Theoretical    Tatsuya Tomaru,Hideo Takahashi,Toshiyuki Hirano,Saisei Tahara,Fumitoshi Sato AIP Advances 14, 125306 (2024) Read the article → Fractal characterization on methane adsorption in coal molecular structure  Zhen Zhang,Gaofeng Liu,Huan Liu,Xiaoming Wang,Jia Lin,George Barakos,Ping Chang Physics of Fluids 36, 126611 (2024) Read the article → Electrophoretic velocity of ion-releasing colloidal particles  Evgeny S. Asmolov (Евгений С. Асмолов),Евгений С. Асмолов,Victoria A. Vasileva (Виктория А. Васильева),Виктория А. Васильева,Olga I. Vinogradova (Ольга И. Виноградова),Ольга И. Виноградова Physics of Fluids 36, 127128 (2024) Read the article → Guidance on surface cyclization reactions through coordination structures  Qing Wang,Xiaoqing Liu,Tianming Lu,Mingming Fu,Mingzhi Zhang,Tao Wang,Longnan Yu,Li Wang,Zhongping Wang J. Chem. Phys. 161, 211101 (2024) Read the article → relentless: Transparent, reproducible molecular dynamics simulations for optimization  Adithya N Sreenivasan,C. Levi Petix,Zachary M. Sherman,Michael P. Howard J. Chem. Phys. 161, 212502 (2024) Read the article → Multiscale modeling of short pulse laser induced amorphization of silicon    Miao He,Leonid V. Zhigilei J. Appl. Phys. 136, 213103 (2024) Read the article → Magnon valley Hall effect and tunable chiral edge transport in AB-stacked kagome lattices    Yuheng Xing,Hao Fu,Mengyao Li,Wenjuan Qiu,Chunwei Zhang,Haiyang Zhang,Ning Xu J. Appl. Phys. 136, 213901 (2024) Read the article → Emergent local negative electrostriction induced by oxygen vacancy in BaHfO3: Defect engineering    Yoshitaka Ikeda,Susumu Minami,Takahiro Shimada J. Appl. Phys. 136, 214101 (2024) Read the article → Combining real-space and local range separation—The MH24 locally range-separated local hybrid functional    Toni M. Maier J. Chem. Phys. 161, 214103 (2024) Read the article → Time-dependent quantum/continuum modeling of plasmon-enhanced electronic circular dichroism  L. Biancorosso,P. D'Antoni,S. Corni,M. Stener,E. Coccia J. Chem. Phys. 161, 214104 (2024) Read the article → Convergence of the many-body expansion with respect to distance cutoffs in crystals of polar molecules: Acetic acid, formamide, and imidazole  Philip M. Nelson,C. David Sherrill J. Chem. Phys. 161, 214105 (2024) Read the article → Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems    Souvik Mitra,Clara Zens,Stephan Kupfer,Diddo Diddens J. Chem. Phys. 161, 214106 (2024) Read the article → Interplay between classical and quantum dissipation in light–matter dynamics  Facundo Tarasi,Tchavdar N. Todorov,Carlos M. Bustamante,Esteban D. Gadea,Lorenzo Stella,Tzveta Apostolova,Damián A. Scherlis J. Chem. Phys. 161, 214107 (2024) Read the article → Thermal mean-field theories  Pinhao Gu,So Hirata J. Chem. Phys. 161, 214108 (2024) Read the article → Thermal quasiparticle theory  So Hirata J. Chem. Phys. 161, 214109 (2024) Read the article → A windowed mean trajectory approximation for condensed phase dynamics  Kritanjan Polley J. Chem. Phys. 161, 214110 (2024) Read the article → Fast and spectrally accurate construction of adaptive diagonal basis sets for electronic structure  Michael Lindsey,Sandeep Sharma J. Chem. Phys. 161, 214111 (2024) Read the article → Recasting the wobbling-in-a-cone model for the rotational anisotropy of phenylselenocyanate in poly(methyl methacrylate): Effect of internal bond rotation and polymer segmental motion  Sourav Palchowdhury,Saptarsi Mondal,Kyungwon Kwak,Minhaeng Cho J. Chem. Phys. 161, 214112 (2024) Read the article → Data-assimilated crystal growth simulation for multiple crystalline phases  Yuuki Kubo,Ryuhei Sato,Yuansheng Zhao,Takahiro Ishikawa,Shinji Tsuneyuki J. Chem. Phys. 161, 214113 (2024) Read the article → Critical Casimir levitation of colloids above a bull's-eye pattern  Piotr Nowakowski,Nima Farahmad Bafi,Giovanni Volpe,Svyatoslav Kondrat,S. Dietrich J. Chem. Phys. 161, 214114 (2024) Read the article → Coherent IR-hyper-Raman four wave mixing spectroscopy  Ryan P. McDonnell,Daniel D. Kohler,John C. Wright J. Chem. Phys. 161, 214201 (2024) Read the article → High-field SABRE pulse sequence design for chemically non-equivalent spin systems  Danil A. Markelov,Vitaly P. Kozinenko,Alexey S. Kiryutin,Alexandra V. Yurkovskaya J. Chem. Phys. 161, 214203 (2024) Read the article → Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields  Liang-Ting Wu,Santhanamoorthi Nachimuthu,Jiří Kaleta,Jyh-Chiang Jiang J. Chem. Phys. 161, 214301 (2024) Read the article → Insights into polymer electrolyte stability and reaction pathways: A first-principle calculations study  Kazem Zhour,Andreas Heuer,Diddo Diddens J. Chem. Phys. 161, 214302 (2024) Read the article → Effect of a single water molecule on the conformational preferences of a capped Pro–Gly dipeptide in the gas phase  Sourav Mandal,Arsene Kossov,Pierre Carcabal,Aloke Das J. Chem. Phys. 161, 214304 (2024) Read the article → Exploring direct photodetachment and photodissociation–photodetachment dynamics of platinum iodide anions (PtIn−, n = 2–5) using cryogenic photoelectron spectroscopy  Qixu Zhao,Jian Zhang,Xueying Li,Peng Tang,Fan Yang,Junyang Ma,Zhubin Hu,Haitao Sun,Xue-Bin Wang,Zhenrong Sun,Yan Yang J. Chem. Phys. 161, 214305 (2024) Read the article → Preparation of temperature-stable 0.8MgTiO3–0.2Mg2SiO4–0.06CaTiO3 microwave dielectric ceramics for unilateral radiating dielectric resonator antenna without ground plane    Chao Du,Zhiji Wang,Hetuo Chen,Guohong Zhou,Shaofei Wang,Song Xia,Di Zhou J. Appl. Phys. 136, 214501 (2024) Read the article → On the phase behaviors of CH4–CO2 binary clathrate hydrates: Equilibrium with aqueous phase  Hideki Tanaka,Masakazu Matsumoto,Takuma Yagasaki J. Chem. Phys. 161, 214503 (2024) Read the article → Density-based long-range electrostatic descriptors for machine learning force fields    Carolin Faller,Merzuk Kaltak,Georg Kresse J. Chem. Phys. 161, 214701 (2024) Read the article → Effects of irradiation-induced voids on confined layer slips in metallic nanolaminates  Mahshad Fani,Luis Cervantes,Anshu Raj,Shuozhi Xu J. Chem. Phys. 161, 214702 (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.