Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  February 2025 Topic Alert ALL ARTICLES > Decoding the effects of mutation on protein interactions using machine learning Wang Xu,Anbang Li,Yunjie Zhao,Yunhui Peng READ MORE > A flexible phototransistor with simultaneous high mobility and detectivity Peng Xiao,Jianrong Lin,Yubu Zhou,Haixing Tan,Haojun Zhang,Ziqing Liu,Si Liu,Runfeng Wu,Guozheng Nie,Kar Wei Ng,Jianwen Chen,Yiping Zhang,Baiquan Liu READ MORE > Tuning the electronic properties of 2D lead-free hybrid perovskites Arramel Arramel,Muhammad Haris Mahyuddin,Lina Jaya Diguna,Irma Mulyani,Sri Hartati,Pramitha Yuniar Diah Maulida,Hanan Ibrahim,Djulia Onggo,Chi Sin Tang,Xinmao Yin,Caozheng Diao,Muhammad Danang Birowosuto,Andrew Thye Shen Wee,Andrivo Rusydi,Alfian Noviyanto,Nurul Taufiqu Rochman READ MORE > Thermodynamics and crystal structure analysis on melting of copper nanoparticle: A molecular dynamics study Riser Fahdiran,Anggara Budi Susila,Iwan Sugihartono,Erfan Handoko,Esmar Budi,Setia Budi READ MORE > Small-angle and wide-angle scattering analysis on melting of gold nanoparticle: Effect of particle size Riser Fahdiran,Anggara Budi Susila,Iwan Sugihartono,Erfan Handoko,Esmar Budi,Setia Budi READ MORE > QSPR model for predicting inhibition capacities of pyridazine-based corrosion inhibitors on mild steel Usman Sudibyo,Muhamad Akrom,Harun Al Azies,Novianto Nur Hidayat,Aprilyani Nur Safitri,T. Sutojo,Wahyu Aji Eko Prabowo,Supriadi Rustad READ MORE > Ffect of variation of ethylene glycol (EG) solution on physical characteristics of porous reduced graphene oxide (P-rGO)-based on coconut shell waste Samnur Samnur,Muchlis Muchlis,A. M. A. Saputra,N. Fadilla,B. D. Usman,Zurnansyah Zurnansyah,D. Zabrian,N. Azizah,E. H. Sujiono READ MORE > Time periodicity of global classical solution to one-dimensional rotating shallow water system Pu Gao,Jianli Liu,Wancheng Sheng READ MORE > Shear-induced orientation distribution in fibrinogen adsorption Xiao Wu (吴啸),吴啸,Kuiliang Chen (陈奎良),陈奎良,Xiwen Zhang (张锡文),张锡文,Ronghan Wei (卫荣汉),卫荣汉 READ MORE > Enhanced wicking dynamics of paper-based microfluidics by a nonporous wall Guan-Yu He (何冠郁),何冠郁,Heng-Kwong Tsao (曹恆光),曹恆光,Yu-Jane Sheng (諶玉真),諶玉真 READ MORE > Efficient enhancement of CO2 separation and capture of the T-C3N2 membranes with modulations of strain, charge, and their synergistic effect Qihua Hou,Wentao Guo,Zhiyong Liu,Yongliang Yong,Hongling Cui,Xinli Li,Xiaohong Li,Shaobo Huang READ MORE > Electrically tunable nonadiabatic quantum spin pumping in zigzag/bearded graphene nanoribbons Yingran Zhang,Jiaming Yu,Chongdan Ren,Hongyu Tian,Liang Xue,Jingguo Hu,Sake Wang READ MORE > Metallic molybdenum obtained by atomic layer deposition from Mo(CO)6 Kees van der Zouw,Bernhard Y. van der Wel,Jacobus M. Sturm,Antonius A. I. Aarnink,Rob A. M. Wolters,Dirk J. Gravesteijn,Alexey Y. Kovalgin READ MORE > The influence of solvent cage structure on ionic aggregate structure, and structural morphology in polyether-ester-sulfonate copolymer ionomers Jianchuan Liu (刘建川),刘建川,Yaoyi Zhang (张垚艺),张垚艺,Yijie Luo (罗依婕),罗依婕,Shuang Liu (刘双),刘双 READ MORE > Phase-locking characteristics and dynamics of the subharmonic entrainment of breathing temporal solitons Heng Dong,Xiankun Yao,Qian Zhang READ MORE > Tsunamis, rogue waves, lump waves, mixed lump strip solitons, rational solitons, breathers, and their interactions with kink waves Sarfaraz Ahmed,Muhammad Irslan Khalid,Jianbo Fei (费建波),费建波,Xiangsheng Chen (陈湘生),陈湘生 READ MORE > Dual-metal hybrid metasurface for liquid-tunable infrared polarization-selective perfect absorption Chenjie Dai,Qianqian Zhou,Tianyu Liu,Shanjun Chen,Shubo Cheng,Degao Xu,Tao Shui,Wen-xing Yang READ MORE > Quasi-homoepitaxy of hexagonal boron nitride on its own interfacial insertion monolayer Peng Shen,Maowei Yang,Yiwei Duo,Shini Yang,Lucheng Yu,Yaxiao Lou,Zekai Hu,Yimeng Wang,Feiya Xu,Na Gao,Xiaohong Chen,Shengrong Huang,Tongbo Wei,Duanjun Cai,Junyong Kang READ MORE > Interplay between magnetization compensation temperature and thickness in ferrimagnetic CoGd alloy films Junshuai Wang,Bingxin Li,Yipeng An,Guilin Song,Shuaikang Zhang READ MORE > Room-temperature ferromagnetism and photoluminescence in layer-conjugated 2D Cu-BDC Zhimin Mao,Xiaoliang Weng,Zelong Li,Wei Tang,Luyan Li,Hui Fang,Su-Yun Zhang,Yu-Jia Zeng READ MORE > Coexistence of topological nodal lines and Weyl nodes in a room-temperature half-metallic ferromagnet Cr3Si2Te6 Jia-wan Li,Cui-Qun Chen,Lin Zhuang,Dao-Xin Yao,Yusheng Hou READ MORE > Breaking the mold: Overcoming the time constraints of molecular dynamics on general-purpose hardware Danny Perez,Aidan Thompson,Stan Moore,Tomas Oppelstrup,Ilya Sharapov,Kylee Santos,Amirali Sharifian,Delyan Z. Kalchev,Robert Schreiber,Scott Pakin,Edgar A. Leon,James H. Laros, III,Michael James,Sivasankaran Rajamanickam READ MORE > First-principles insights into Bi2XO5 (X = Se, Te) monolayers as high-k gate dielectrics for 2D electronics Huan Liu,Lixiang Rao,Junjie Qi,Gang Tang READ MORE > Difference between dynamic and hydrostatic pressure-induced phase transition behaviors of ferroelectric ceramics Mingyue Ge,Qiu Feng,Zhengwei Xiong,Zhangyang Zhou,Zhipeng Gao READ MORE > Self-reassembly wearable thermoelectric generator using surface-modified TMDCs Yaocheng Yang,Huihui Huang READ MORE > Large magnetoresistance induced by monolayer ScV2S4 with interlayer antiferromagnetic coupling between two V atomic layers Qi Chen,Yuheng Liu,Hongyu Wang,Xiaoyan Guo,Xiufeng Han,Yu Yan READ MORE > Multi-center decomposition of molecular densities: A numerical perspective YingXing Cheng,Eric Cancès,Virginie Ehrlacher,Alston J. Misquitta,Benjamin Stamm READ MORE > Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation Prasanta Bandyopadhyay,Bienfait K. Isamura,Paul L. A. Popelier READ MORE > Probing the band structure and phonon dynamics in Fe mediated Cu2SnS3 for thermoelectric applications Parvathi Krishna,V. Vijay,C. Kanagaraj,J. Archana,S. Ponnusamy,M. Navaneethan READ MORE > Liouville-space response theory in the self-consistent field approximation Magnus Ringholm,Patrick Norman READ MORE > Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks Chi-Huan Tung,Lijie Ding,Ming-Ching Chang,Guan-Rong Huang,Lionel Porcar,Yangyang Wang,Jan-Michael Y. Carrillo,Bobby G. Sumpter,Yuya Shinohara,Changwoo Do,Wei-Ren Chen READ MORE > Hydrogen bonds vs RMSD: Geometric reaction coordinates for protein folding Y. Kasprzak,J. Rückert,N. Ludolph,C. G. Hübner,H. Paulsen READ MORE > Spin polarization generated by reversible doublet-quartet transitions in photoexcited chromophore-radical conjugates Yuri E. Kandrashkin,Art van der Est READ MORE > Polariton spectra under the collective coupling regime. II. 2D non-linear spectra M. Elious Mondal,A. Nickolas Vamivakas,Steven T. Cundiff,Todd D. Krauss,Pengfei Huo READ MORE > Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional Elisabeth Keller,Volker Blum,Karsten Reuter,Johannes T. Margraf READ MORE > On the complex hydrogen-bond network structural dynamics of liquid methanol: Chains, rings, bifurcations, and lifetimes Sebastian Blach,Harald Forbert,Dominik Marx READ MORE > The Manhattan exciton size: A physically tractable delocalization measure T. L. C. Jansen READ MORE > Large-scale sparse wave function circuit simulator for applications with the variational quantum eigensolver J. Wayne Mullinax,Norm M. Tubman READ MORE > Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment Junyan Wang,Xixi Hu,Hua Guo,Daiqian Xie READ MORE > Transient Raman observation and bond properties of a mixed dihalide radical anion in water Ireneusz Janik,Susmita Bhattacharya,G. N. R. Tripathi READ MORE > State-to-state integral cross sections for the Cl + CHD3 (vCH = 0,1) → HCl + CD3 reactions Shu Liu,Dong H. Zhang READ MORE > Characterizing the photodissociation dynamics of HPCO in the S1 band Jiayuan Li,Siting Hou,Changjian Xie READ MORE > Impact of disorder on the exciton dynamics of an open quantum battery Zohreh Khodadad,Jalal Tarabishi,Gabriel Hanna READ MORE > A new interaction potential for Cl−, Li+, Na+, and Ca+2 in methanol solutions using the scaled charges concept D. González-Salgado,C. Vega READ MORE > A NEMD approach to the melt-front evolution under gravity Mauro Ferrario,Giovanni Ciccotti,Daniela Mansutti,Antonio DiCarlo READ MORE > Temperature and pressure effects on the surface structure of liquid gallium Yi-Bin Fang,De-Yan Sun,Xin-Gao Gong READ MORE > Unstable instantaneous normal modes and diffusion in supercooled liquids T. Keyes READ MORE > Selective adsorption mechanism of a new combined collector on the surfaces of quartz and potassium feldspar Caixia Li,Yi Xu,Mingxuan Dou,Ruize Liu,Yijing Li,Yang Bai,Qianyu Sun,Wanzhong Yin READ MORE > Alloying and strain effect on the electron transport, mechanical, and optical properties of Ga2O3 monolayer: A first-principles investigation Xubo Jia,Yatian Ning,Jinying Yu,Yelong Wu READ MORE > The Zintl pnictides Yb10CdSb9 and Yb14CdSb11: New candidate thermoelectric materials Michael O. Ogunbunmi,Kowsik Ghosh,Connor Donnelly,Sviatoslav Baranets,Svilen Bobev READ MORE > Follow us on social media Copyright © 2025 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 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. If you no longer wish to receive emails from us then please unsubscribe or amend your settings. 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.