Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert November 2024 Quantum Chemistry MY SETTINGS > Chemistry Nobel honors protein design and modeling  Alex Lopatka Physics Today 77, 17–18 (2024) Read the article → Techniques for modeling ocean soundscapes: Detailed description for wind contributions    Martin Siderius,Michael A. Ainslie,John Gebbie,Alexandra Schäfke,N. Ross Chapman,Bruce Martin,Kay L. Gemba J. Acoust. Soc. Am. 156, 3446–3458 (2024) Read the article → A numerical comparison between the approximation and the estimation of the reversed hazard rate function for the inverted Kumaraswamy distribution  Sudad K. Abraheem,Amal A. Mohammed,Hawraa J. Kadhim AIP Conf. Proc. 3219, 040002 (2024) Read the article → Metal–metal oxide hybrid catalysts for electrocatalytic CO2 reduction reaction  Zuohuan Chen,Yifan Ye,Kun Jiang Chem. Phys. Rev. 5, 041302 (2024) Read the article → Metal-halide perovskites under pressure: Effect of anisotropic deformation on optoelectronic properties    Siyu Zhang,Mengyu Liu,Jie Su,Zhenhua Lin,Haidong Yuan,Lixin Guo,Yue Hao,Jingjing Chang APL Energy 2, 046102 (2024) Read the article → A high-throughput and data-driven computational framework for novel quantum materials    Srihari M. Kastuar,Christopher Rzepa,Srinivas Rangarajan,Chinedu E. Ekuma APL Mach. Learn. 2, 046108 (2024) Read the article → In silico design and prediction of metastable quaternary phases in Cu–Ni–Si–Cr alloys    Ángel Díaz Carral,Simon Gravelle,Maria Fyta APL Mach. Learn. 2, 046109 (2024) Read the article → Field-free spin–orbit torque devices for logic and neural network applications    Chun-Yi Lin,Jui-Yu Hsieh,Po-Chuan Wang,Chia-Chin Tsai,Chi-Feng Pai APL Mach. Learn. 2, 046110 (2024) Read the article → Role of sputtered atom and ion energy distribution in films deposited by physical vapor deposition: A molecular dynamics approach    Soumya Atmane,Alexandre Maroussiak,Amaël Caillard,Anne-Lise Thomann,Movaffaq Kateb,Jon Tomas Gudmundsson,Pascal Brault J. Vac. Sci. Technol. A 42, 060401 (2024) Read the article → Influence of polymorphism on the lattice thermal conductivity of Ga2O3    Haoran Sun,Gang Yang J. Vac. Sci. Technol. A 42, 062801 (2024) Read the article → Low-temperature etching of silicon oxide and silicon nitride with hydrogen fluoride  Thorsten Lill,Mingmei Wang,Dongjun Wu,Youn-Jin Oh,Tae Won Kim,Mark Wilcoxson,Harmeet Singh,Vahid Ghodsi,Steven M. George,Yuri Barsukov,Igor Kaganovich J. Vac. Sci. Technol. A 42, 063006 (2024) Read the article → Assessment of the free shear boundary condition in a capillary meniscus via molecular dynamics  Abdul Aziz Shuvo,C. Ulises Gonzalez-Valle,Xiang Yang,Bladimir Ramos-Alvarado Physics of Fluids 36, 112031 (2024) Read the article → Effect of three-dimensional surface roughness on CH4 adsorption and diffusion in coal nanopores  Xiaolei Wang (王小磊),王小磊,Xidong Du (都喜东),都喜东,Wenfeng Guang (光文峰),光文峰,Junping Zhou (周军平),周军平,Guangjin Wang (王光进),王光进,Dengfeng Zhang (张登峰),张登峰,Naeem Abbas,Yunzhong Jia (贾云中),贾云中,Yugang Cheng (程玉刚),程玉刚,Hui Wang (王辉),王辉,Mengru Zeng (曾梦茹),曾梦茹 Physics of Fluids 36, 112033 (2024) Read the article → Theoretical investigation of wave transmission and reflection in a 1D dusty plasma chain with impurities    Lan-Xin Shi,Lin Wei,Yang-Yang Yang,Lei Yang,Wen-Shan Duan Phys. Plasmas 31, 113701 (2024) Read the article → Non-inertia wave model approximation with stage-discharge relationship imposed at the downstream end and a space- and time-dependent lateral inflow  Shiva Kandpal (शिवा कांडपाल),शिवा कांडपाल,Swaroop Nandan Bora (স্বৰূপ নন্দন বৰা),স্বৰূপ নন্দন বৰা Physics of Fluids 36, 115188 (2024) Read the article → Strain tunable electronic properties of MoSi2N4/WSi2N4 heterostructure    Xuanhao Li,Jin Yu,Hongxia Zhong AIP Advances 14, 115219 (2024) Read the article → Investigation of electronic, optoelectronic, and mechanical properties of lead-free cubic perovskite compound using density functional theory    Nusrat Jahan Nisha,Md. Bayjid Hossain Parosh,Istiak Ahmed Ovi,Md. Jahirul Islam AIP Advances 14, 115226 (2024) Read the article → Dynamic response and failure analysis of nanoporous Al plate under compression and stretching    Gao Huang,Bo Wang,Jianli Shao,Shuangji Yao,Chengtian Song AIP Advances 14, 115227 (2024) Read the article → Research on the impact of grinding speed on surface/subsurface damage in monocrystalline silicon by workpiece rotational grinding    Xiaoqiu Zhang,Jiaheng Ma,Ziyuan Liu,Fujian Ma,Ziguang Wang,Shengfang Zhang AIP Advances 14, 115313 (2024) Read the article → Enhancing shale gas recovery and CO2 sequestration: Microscopic mechanisms of adsorption and diffusion in shale pores  Xin Chang (常鑫),常鑫,Shuangshuang Lin (林双双),林双双,Chunhe Yang (杨春和),杨春和,Yintong Guo (郭印同),郭印同,Xiulan Dai (戴秀兰),戴秀兰 Physics of Fluids 36, 116614 (2024) Read the article → Anisotropic magnetic critical behavior of van der Waals room-temperature ferromagnet Fe5GeTe2 identified by magnetocaloric measurements    Rui Liang,Liang Zhou,Jiawei Liu,Nujiang Tang J. Appl. Phys. 136, 193902 (2024) Read the article → Perturbative analysis of the coherent state transformation in ab initio cavity quantum electrodynamics    Peyton Roden,Jonathan J. Foley, IV J. Chem. Phys. 161, 194103 (2024) Read the article → Analysis of transition rates from variational flooding using analytical theory  David Cummins,Carter Longstreth,James McCarty J. Chem. Phys. 161, 194104 (2024) Read the article → Hybrid neMD/MC lipid swapping algorithm to equilibrate membrane simulation with thermodynamic reservoir  Florence Szczepaniak,François Dehez,Benoît Roux J. Chem. Phys. 161, 194106 (2024) Read the article → Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems  Jianhang Xu,Ruiyi Zhou,Tao E. Li,Sharon Hammes-Schiffer,Yosuke Kanai J. Chem. Phys. 161, 194109 (2024) Read the article → Machine-learning surrogate models for particle insertions and element substitutions  Ryosuke Jinnouchi J. Chem. Phys. 161, 194110 (2024) Read the article → Enzyme kinetics simulation at the scale of individual particles    Taylor Kearney,Mark B. Flegg J. Chem. Phys. 161, 194111 (2024) Read the article → Meijer-G and other resummation strategies for the Møller–Plesset perturbation series  Yilin Zhao,Wenbiao Zhang,Chunying Rong,Paul W. Ayers J. Chem. Phys. 161, 194112 (2024) Read the article → Strain gradient induced thermal rectification in graphene    Dheeraj Venkata Sai Kavuri,Sarith P. Sathian J. Appl. Phys. 136, 194301 (2024) Read the article → Automated potential energy surface development and quasi-classical dynamics for the F− + SiH3I system  Balázs J. Molnár,Attila Á. Dékány,Gábor Czakó J. Chem. Phys. 161, 194306 (2024) Read the article → Investigation of cross-association behavior in water–ethanol solutions: A combined computational-ATR spectroscopy study    Evangelos Drougkas,Carsten F. Frøstrup,Henrik G. Bohr,Michael Bache,Georgios M. Kontogeorgis,Xiaodong Liang J. Chem. Phys. 161, 194307 (2024) Read the article → An explicitly correlated potential energy surface for N2–OCS complex: Out-of-plane motion and tunneling dynamics  Rui Zheng,Tong Cheng,Tongyu Liu,Yanshan Tian J. Chem. Phys. 161, 194309 (2024) Read the article → Structural and bonding properties of Ta2Cn−/0 (n = 1–7) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations  Chao-Jiang Zhang,Hong-Guang Xu,Xi-Ling Xu,Wei-Jun Zheng J. Chem. Phys. 161, 194310 (2024) Read the article → Existence of a maximum flow rate in electro-osmotic systems  Sleeba Varghese,B. D. Todd,J. S. Hansen J. Chem. Phys. 161, 194502 (2024) Read the article → Is the mechanism of "fast sound" the same in liquids with long-range interactions and disparate mass metallic alloys?  Taras Bryk,Ari Paavo Seitsonen,Giancarlo Ruocco J. Chem. Phys. 161, 194503 (2024) Read the article → The role of conduction band electrons in promoting O2 adsorption to silicon interfaces  Marshall T. McNally,Agustin A. Pineda,Robert A. Walker J. Chem. Phys. 161, 194706 (2024) Read the article → Transferable performance of machine learning potentials across graphene–water systems of different sizes: Insights from numerical metrics and physical characteristics  Dongfei Liu,Jianzhong Wu,Diannan Lu J. Chem. Phys. 161, 194710 (2024) Read the article → Morphology- and crystal packing-dependent singlet fission and photodegradation in functionalized tetracene crystals and films  Winston T. Goldthwaite,Evan Lambertson,Madalyn Gragg,Dean Windemuller,John E. Anthony,Tim J. Zuehlsdorff,Oksana Ostroverkhova J. Chem. Phys. 161, 194712 (2024) Read the article → Second harmonic generation null angle polarization analysis for determining interfacial potential at charged interfaces  Celestine C. Egemba,Paul E. Ohno J. Chem. Phys. 161, 194713 (2024) Read the article → Fourier-space Monte Carlo simulations of two-dimensional nematic liquid crystals  Wentao Tang,Xiwen Chen,Rui Zhang J. Chem. Phys. 161, 194902 (2024) Read the article → Critical adsorption of polyelectrolytes onto highly oppositely charged surfaces: Effects of charge renormalization  Felipe Arantes Africo,Andrey G. Cherstvy,Sidney Jurado de Carvalho J. Chem. Phys. 161, 194905 (2024) Read the article → Effective phonon dispersion and low field transport in AlxGa1−xN alloys using supercells: An ab initio approach    Animesh Datta,Ankit Sharma,Matinehsadat Hosseinigheidari,Uttam Singisetti J. Appl. Phys. 136, 195701 (2024) Read the article → Unveiling the interactions between preexisting dislocations and displacement cascades in the refractory high-entropy alloy WTaCrV    Jie Li,Yaxin Zhu,Lv Zhao,Shuang Liang,Minsheng Huang,Zhenhuan Li J. Appl. Phys. 136, 195903 (2024) Read the article → Encapsulation-induced hypsochromic shift of emission properties from a cationic Ir(III) complex in a hydrogen-bonded organic cage: A theoretical study    Hiroki Uratani,Shinnosuke Horiuchi J. Chem. Phys. 161, 201101 (2024) Read the article → Atomistic-scale simulation of multilayer graphene etching induced by Hx+ (x = 1−3) ions irradiation in hydrogen plasma    M. Hatami,A. R. Niknam J. Appl. Phys. 136, 203301 (2024) Read the article → Acceleration of rovibrational spectrum calculations through sparsity techniques  Subhasish Das,Guntram Rauhut J. Chem. Phys. 161, 204101 (2024) Read the article → Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions    Bo Peng,Himadri Pathak,Ajay Panyala,Fernando D. Vila,John J. Rehr,Karol Kowalski J. Chem. Phys. 161, 204102 (2024) Read the article → Comparison of intermediate-range order in GeO2 glass: Molecular dynamics using machine-learning interatomic potential vs reverse Monte Carlo fitting to experimental data    Kenta Matsutani,Shusuke Kasamatsu,Takeshi Usuki J. Chem. Phys. 161, 204103 (2024) Read the article → Interband and intraband transitions, as well as charge mobility in driven two-band model with electron–phonon coupling  Yu Wang,Wenjie Dou J. Chem. Phys. 161, 204104 (2024) Read the article → Two-dimensional ice affects thermal transport at the graphene–water microscopic interface    Yue Yu,Xujun Xu,Shanchen Li,Yue Zhang,Junhua Zhao,Ning Wei J. Appl. Phys. 136, 204301 (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. 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