Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert February 2025 Quantum Chemistry MY SETTINGS > Machine learning of slow collective variables and enhanced sampling via spatial techniques  Tuğçe Gökdemir,Jakub Rydzewski Chem. Phys. Rev. 6, 011304 (2025) Read the article → Advanced theoretical modeling methodologies for electrocatalyst design in sustainable energy conversion    Tianyi Wang,Qilong Wu,Yun Han,Zhongyuan Guo,Jun Chen,Chuangwei Liu Appl. Phys. Rev. 12, 011316 (2025) Read the article → Unlocking high hole mobility in diamond over a wide temperature range via efficient shear strain  Jianshi Sun,Shouhang Li,Cheng Shao,Zhen Tong,Meng An,Yuhang Yao,Yue Hu,Xiongfei Zhu,Yifan Liu,Renzong Wang,Xiangjun Liu,Thomas Frauenheim Appl. Phys. Rev. 12, 011408 (2025) Read the article → Complex thermoelectric transport in Bi-Sb alloys  Rachel Orenstein,Kamil Ciesielski,Karol Synoradzki,Jiaxing Qu,Ferdaushi Alam Bipasha,Lídia C. Gomes,Jesse M. Adamczyk,Shannon Berger,Elif Ertekin,Eric S. Toberer Appl. Phys. Rev. 12, 011409 (2025) Read the article → Gate-voltage control of anisotropic bilinear magnetoresistance at Rashba interfaces  Meng Zhao,Jine Zhang,Furong Han,Yuansha Chen,Fengxia Hu,Baogen Shen,Weisheng Zhao,Jirong Sun,Yue Zhang Appl. Phys. Rev. 12, 011410 (2025) Read the article → Josephson coupling in lanthanum-based cuprate superlattices    H. G. Ahmad,D. Massarottti,F. Tafuri,G. Logvenov,A. Bianconi,G. Campi APL Quantum 2, 016113 (2025) Read the article → AI-empowered digital design of zeolites: Progress, challenges, and perspectives    Mengfan Wu,Shiyi Zhang,Jie Ren APL Mater. 13, 020601 (2025) Read the article → An upscaling framework for predicting gas multiscale transport behavior in shale matrix-microfracture systems considering microscopic transport mechanisms  Ying Yin (殷英),殷英,Hui Wang (汪辉),汪辉,Hong Zuo (左鸿),左鸿,Tao Zhang (张涛),张涛 Physics of Fluids 37, 022002 (2025) Read the article → Statistical characteristics of heterogeneous ice nucleation temperature for sessile saltwater droplets on supercooled solid surfaces  Canjun Zhao (赵灿军),赵灿军,Zhifeng Hu (胡志峰),胡志峰,Yukai Lin (林煜凯),林煜凯,Xiaomin Wu (吴晓敏),吴晓敏,Linhuan Ma (马林欢),马林欢,Fuqiang Chu (褚福强),褚福强 Physics of Fluids 37, 022007 (2025) Read the article → Effect of silica nanofluid on coal wettability and its stability characterization  Jiajia Zhao (赵佳佳),赵佳佳,Shixiang Tian (田世祥),田世祥,Zebiao Jiang (江泽标),江泽标,Tengfei Ma (马腾飞),马腾飞,Qican Ran (冉启灿),冉启灿 Physics of Fluids 37, 022015 (2025) Read the article → Non-Fourier electrothermal fully coupled analysis of a 5 nm gate-all-around field-effect transistor based on density gradient theory  Zhe Liu (刘哲),刘哲,Bo Hua Sun (孙博华),孙博华,Hai Hang Cui (崔海航),崔海航,Kai Sun (孙锴),孙锴 Physics of Fluids 37, 022017 (2025) Read the article → Switchable nanochannel flow control through weak polyelectrolyte brushes  Jiaxing Yuan,Hajime Tanaka Physics of Fluids 37, 022019 (2025) Read the article → Mechanical–chemical coupling in gas–surface interaction: A study of strain effects on the catalytic properties of SiO2  Yue Gao (高越),高越,Songhe Meng (孟松鹤),孟松鹤,Qiang Yang (杨强),杨强,Zexuan Wang (王泽璇),王泽璇,Bo Gao (高博),高博,Fan Yang (杨帆),杨帆 Physics of Fluids 37, 022111 (2025) Read the article → Interfacial temperature difference driven water diffuse through nitrogen gas and nucleation on the nanostructured surfaces: Evolution of vapor condensation and theory prediction  Jun-Feng Shen,Chun-Mei Wu,Jia-Jia Yu,You-Rong Li Physics of Fluids 37, 022118 (2025) Read the article → Study on elementary gas-phase reaction kinetics and chemical vapor deposition modeling from methyltrichlorosilane  Botao Song,Bing Gao,Sheng Liu J. Vac. Sci. Technol. A 43, 022702 (2025) Read the article → Influence of cold electrons on the Alfvénic double layers in the Earth's magnetosphere    M. Shamir,Imran A. Khan,G. Murtaza,Kittipat Malakit Phys. Plasmas 32, 022901 (2025) Read the article → Compact in-vacuum gamma-ray spectrometer for high-repetition rate PW-class laser–matter interaction    G. Fauvel,K. Tangtartharakul,A. Arefiev,J. De Chant,S. Hakimi,O. Klimo,M. Manuel,A. McIlvenny,K. Nakamura,L. Obst-Huebl,P. Rubovic,S. Weber,F. P. Condamine Rev. Sci. Instrum. 96, 023102 (2025) Read the article → Vibrational resonance in the FitzHugh–Nagumo neuron model under state-dependent time delay  M. Siewe Siewe,S. Rajasekar,Mattia Coccolo,Miguel A. F. Sanjuán Chaos 35, 023109 (2025) Read the article → Three-phase flow induced vibration characteristics for mining riser in deep-sea natural gas hydrate extraction  Xiaoqiang Guo (郭晓强),郭晓强,Juxing Yang (杨巨星),杨巨星,Xinye Li (李欣业),李欣业,Xiuquan Liu (刘秀全),刘秀全,Yanlong Li (李彦龙),李彦龙 Physics of Fluids 37, 023329 (2025) Read the article → Incorporating memory into propagation of 1-electron reduced density matrices  Harish S. Bhat,Hardeep Bassi,Karnamohit Ranka,Christine M. Isborn J. Math. Phys. 66, 023503 (2025) Read the article → Micromagnetic simulation of Nd–Fe–B grain with a dysprosium-containing shell    Kai Li,Yingying Dai,Zhiming Dai,Zhenhua Wang,Da Li,Wei Liu,Zhidong Zhang AIP Advances 15, 025002 (2025) Read the article → Electronic and adsorption characteristics of hydrogen cyanide (HCN) and isocyanide (HNC) on intrinsic and doped phosphorene    A. Sahithi,K. Sumithra AIP Advances 15, 025005 (2025) Read the article → Geometric engineering of pinning arrays in superconductor tapes for critical current density enhancement using conformal transformation    Z. Owjifard,A. Tavana,M. Hosseini AIP Advances 15, 025008 (2025) Read the article → Investigating the nonlinear dynamics of acoustic waves by analyzing the Kadomtsev–Petviashvili equation in an unmagnetized plasma    Fowziyah Zaman,Sagar Barua,M. G. Hafez,S. A. Iqbal AIP Advances 15, 025009 (2025) Read the article → The temperature-dependent ESF of InGaAs well-cluster composite structure    Qingnan Yu,Shuting Yang,Mengjia Chen,Yaxin Wang,Yuxuan Wang,Xinyu Wang,Hongxu Li AIP Advances 15, 025014 (2025) Read the article → An elbow passive exoskeleton with controllable assistance: Design and experimental  Xuxu Yang,Jing Zhang,Cheng Shen,Chen Wang,Tao Che,Zilin Liang,Tong Cui Rev. Sci. Instrum. 96, 025101 (2025) Read the article → The impact of aging products on modified insulation oil–paper systems    Can Ding,Youzhi Liu,Qiankun Sun,Luotian Liu AIP Advances 15, 025103 (2025) Read the article → Strain-modulated gas sensing properties of As6/Sb6 lateral heterostructures by first-principles calculations    Anqi She,Shuangshuang Pu,Xiaohua Wang,Dengkui Wang,Dan Fang,Hao Yan,Jinhua Li,Xuan Fang AIP Advances 15, 025106 (2025) Read the article → Effect of electron–phonon coupling on thermal transport in metals: A Monte Carlo approach for solving the coupled electron–phonon Boltzmann transport equation    Jie Peng,W. Ryan Deskins,Maria Helena Braga,Anter El-Azab AIP Advances 15, 025108 (2025) Read the article → Highly efficient (31%) of rubidium-based halide perovskite solar cell using SCAPS-1D simulation    Nure Alam Sakib,Rezvi Ahammed,Md. Tarekuzzaman,Hmoud Al-Dmour,Md. Rasheduzzaman,Md. Nazmus Sakib,M. Moazzam Hossen,Md. Zahid Hasan AIP Advances 15, 025110 (2025) Read the article → Regulation of high-frequency vibrations via phononic crystal structure with zero Poisson's ratio    Bingxue Li,Xiongzhi Jiang,Yangbo Li,Yuefan Huang,Qiuju Zhang,Zhiqiang Tao,Yutao Hu,Xinting Liu AIP Advances 15, 025202 (2025) Read the article → Electronic structure and performance analysis of a pentagraphene based thermoelectric generator    Mulgeta Girma,Tadesse Lemma Wakjira,Kedir Hussien,Kumneger Tadele,Seyfan Kelil AIP Advances 15, 025204 (2025) Read the article → Tailoring the interaction between metal atoms and two-dimensional materials through surface functionalization    Yongqi Zhang,Yusheng Wang,Nahong Song,Qinglin Liu,Sen Wang,Bin Xu,Fei Wang AIP Advances 15, 025302 (2025) Read the article → First-principles study on structural and electronic properties of MPX3 (M = Zn, Cd; X = S, Se) compounds    Zeshan Zada,Yufeng Li,Ye Tao,Xujing Li,Kun Bu,Jian-Tao Wang AIP Advances 15, 025304 (2025) Read the article → Beam-driven electron-acoustic waves in auroral region of magnetosphere with superthermal trapped electrons  R. Jahangir,S. Ali,B. Eliasson Physics of Fluids 37, 027108 (2025) Read the article → A coupled two-dimensional–three-dimensional hydrodynamic model for simulating flood wave evolution in reservoirs and riverbeds  Hao Yuan (袁浩),袁浩,Yiyao Zou (邹翼遥),邹翼遥,Wei Diao (刁伟),刁伟,Yunfei Mao (毛云飞),毛云飞 Physics of Fluids 37, 027117 (2025) Read the article → A perspective on soft matter molecular simulations: Deformation and flow at mesoscopic timescales    Chi-Huan Tung,Kin Cheung,Yue Fan,Akihiro Kushima,Kang Pyo So,Wei-Ren Chen,Sidney Yip J. Appl. Phys. 137, 050902 (2025) Read the article → Mechanism of polymer molecular weight-dependent suppression and promotion of liquid–liquid phase separation of a protein solution by the addition of polymer  Yoshihiro Osaka,Ryuichi Okamoto,Tomonari Sumi,Kenichiro Koga,Hiroshi Imamura,Tsuyoshi Shirai,Yasuhiro Isogai J. Chem. Phys. 162, 051101 (2025) Read the article → Study of the electronic structure of NixTiSe2 by EMF method  A. Yu. Kuznetsova,E. A. Suslov,A. S. Shkvarin J. Chem. Phys. 162, 051102 (2025) Read the article → Resonance-enhanced multiphoton ionization detection of vibrationally excited O2  Itai S. Kallos,Kerim Benfreha,Kai Golibrzuch,Hao Zhao,Ilana Bar,Tim Schäfer,Igor Rahinov,Alec M. Wodtke,Joshua H. Baraban J. Chem. Phys. 162, 051103 (2025) Read the article → Landau levels induced by synthetic strain in plasmonic metasurface  Jie Chang,Zhixia Xu,Shunli Li,Hongxin Zhao,Xiaoxing Yin Appl. Phys. Lett. 126, 051702 (2025) Read the article → Construction of Ni–P/TiO2 Schottky heterojunction via photo-deposition to enhance photocatalytic hydrogen evolution activity  Yuxin Sun,Jinhua Li,Zhiying Wang,Lu Cai,Fengxue Tan Appl. Phys. Lett. 126, 052104 (2025) Read the article → Superionic conduit of alkaline earth metals confined by two-dimensional boron–carbon layers  Yang Lv,Jianfu Li,Zhaobin Zhang,Yanlei Geng,Yong Liu,Jianan Yuan,Qingyang Hu,Xiaoli Wang Appl. Phys. Lett. 126, 052201 (2025) Read the article → ML-MCTDH-Aid: An auxiliary package for multilayer multiconfiguration time-dependent Hartree calculations  Jie Zheng,Yu Xie,Jiawei Peng,Zhaohui Han,Zhenggang Lan J. Chem. Phys. 162, 052501 (2025) Read the article → ABFML: A problem-oriented package for rapidly creating, screening, and optimizing new machine learning force fields  Xingze Geng,Jianing Gu,Gaowu Qin,Lin-Wang Wang,Xiangying Meng J. Chem. Phys. 162, 052502 (2025) Read the article → Strain-engineering spin-valley locking effect in altermagnetic monolayer with multipiezo properties  Yuqian Jiang,Xinge Zhang,Haoyue Bai,Yuping Tian,Binyuan Zhang,Wei-Jiang Gong,Xiangru Kong Appl. Phys. Lett. 126, 053102 (2025) Read the article → Crystal structure manipulation to achieve better thermoelectric performance in Te-substituted GeSe  Srashti Vishvakarma,Soham Mandal,Ashutosh Srivastava,Abhishek Kumar Singh,Prabal K. Maiti,Ramesh Chandra Mallik Appl. Phys. Lett. 126, 053901 (2025) Read the article → RADE: A reduced approach to density-functional expansion    Yaoquan Tu,Aatto Laaksonen J. Chem. Phys. 162, 054101 (2025) Read the article → Automated search of minimum-energy conical intersections with projected metadynamics  Yangqiu Liu,Ganglong Cui,Wei-Hai Fang J. Chem. Phys. 162, 054102 (2025) Read the article → Transport properties of N + N, O + O, N + O, C + O, C+ + O, C + N, and C + C using an accurate treatment of nonzero spin and electronic angular momentum and including spin–orbit interaction  David W. Schwenke J. Chem. Phys. 162, 054103 (2025) 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. 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