Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  September 2025 Topic Alert ALL ARTICLES > Leveraging AI for Rapid Generation of Physics Simulations in Education: Building Your Own Virtual Lab Yossi Ben-Zion,Roi Einhorn Zarzecki,Joshua Glazer,Noah D. Finkelstein READ MORE > Influence of the character of filling the electron shells of central atoms in the structure of granular high-temperature superconductors of 1:2:3 type on phase transitions N. A. Azarenkov,Tatyana V. Sukhareva,Marat S. Sungurov,Yuri N. Shakhov READ MORE > The effect of the substitution site on the macroscopic and spectroscopic properties of bromo-substituted benzophenones J. Baran,N. A. Davydova,M. Drozd,E. A. Ponezha READ MORE > Hidden negative dc conductivity induced by cyclotron resonance excitation in a 2D electron gas on liquid helium Yu. P. Monarkha READ MORE > First-principles study on structural, magnetic and electronic properties of EuFe2–xNixAs2 solid solutions Vinh Hung Tran,Thi Ly Mai,Mane Sahakyan,Zbigniew Bukowski READ MORE > Organic electrochemical transistors (OECT) based on PEDOT and functionalized methylimidazolium-imide electrolytes Jan Blahut,Michal Michalec,Oldrich Zmeskal,Premysl Mencik,Petr Svoboda,Jan Pospisil READ MORE > Organic field effect transistor (OFET) based on nanofibrous PVDF-MOF gate insulator Jana Holečková,Oldřich Zmeškal,Jan Pospíšil,Tatiana Pisarenko,Nikola Papež,Dinara Sobola READ MORE > Anomalous Maxwell-Garnett theory for photonic time crystals Zheng Gong,Ruoxi Chen,Hongsheng Chen,Xiao Lin READ MORE > R. B. Bird International Polymer Colloquium special collection John E. Estela-García,Paula Hohoff,Tim A. Osswald READ MORE > Understanding the shape of chemistry data—Applications with persistent homology Joshua Bilsky,Aurora E. Clark READ MORE > Machine learning prediction of thermodynamic stability and electronic properties of 2D layered conductive metal–organic frameworks Zeyu Zhang,Yuliang Shi,Farnaz A. Shakib READ MORE > Analysis of influencing factors and the most probable transition pathway in the narrow escape problem for molecular systems based on deep learning method Jiangyan Liu,Ming Yi,Ting Gao,Xiaoli Chen READ MORE > Molecular beam epitaxy and electronic structures of rare-earth selenide EuSe thin films Xiaodong Qiu,Zhujuan Li,Can Wang,Yuyang Mu,Yaling Zhou,Zhenjie Fan,Lin Huang,Fan Yu,Qichao Tian,Qinghao Meng,Bin Yang,Di Wu,Junwei Liu,Fang-Sen Li,Yi Zhang READ MORE > A universal approach: Nanodiamond mediated reduction of Co nanoparticle exsolution from La0.7Sr0.2Fe0.8Co0.2O3 for enhanced oxygen evolution reaction Xin Hu,Wei Cheng,Zhuo Li,Xin Zhang,Shaoheng Cheng,Nan Gao,Hongdong Li READ MORE > Atomic-scale insights into ion migration-induced phase transition in halide perovskites Zhou Li,Ruirong Bai,Weiqi Gao,Sanxia Yin,Yaonan Xiong,Bowen Chen,Xin Zhang,Pan Xu,Junlei Qi,Jinhua Hong,Yiliu Wang,Yu-Ning Wu,Chao Ma,Shulin Chen READ MORE > Study of the influence of pore size on the occurrence characteristics and interphase microscopic mechanisms of fluid under the confined effect of nanopores He Xu,Fengjiao Wang,Honghui Quan,Yikun Liu,Xianghao Meng,Lvchaofan Liu,Wenbin Jia READ MORE > Multi-scale simulation of relative permeability of pore network in tight reservoir with boundary slip and wettability effect Jingru Wang (王靖茹),王靖茹,Yuetian Liu (刘月田),刘月田,Yang Song (宋扬),宋扬,Ziyu Lin (林子愉),林子愉,Liang Xue (薛亮),薛亮,Rukuan Chai (柴汝宽),柴汝宽 READ MORE > Perturbations of embedded eigenvalues of asymptotically periodic magnetic Schrödinger operators on a cylinder Jonas Jansen,Sara Maad Sasane,Wilhelm Treschow READ MORE > Stability of ultra-intense laser pulse propagation in a transversely perturbed plasma channel Rong-An Tang,Jin-Xia Lv,Xue-Ren Hong,Li-Ru Yin,Xiao-Bo Zhang,Ji-Ming Gao,Fang-Qi Hu,Ju-Kui Xue READ MORE > Pronounced visible luminescence in GaN by high-temperature anion implantation Aadil Waseem,Xihang Wu,Clarence Chan,Yujie Liu,Zhongjie Ren,Zhengwei Ye,Emmanouil Kioupakis,Zetian Mi,Xiuling Li READ MORE > Study on the free motion mechanism and influencing factors of acidic gas in porous media Bai Yujie (白玉杰),白玉杰,Yiming Yang (杨翼铭),杨翼铭,Guangsheng Cao (曹广胜),曹广胜,Jian Wang (王健),王健,Yifei Sun (孙艺飞),孙艺飞,Haodong Wei (蔚浩东),蔚浩东,Hengye Liu (刘恒晔),刘恒晔,Mingxing Bai (柏明星),柏明星 READ MORE > Free-carrier screening unlocks high electron mobility in ultrawide bandgap semiconductor CaSnO3 Jiayi Gong,Chuanyu Zhang,Wenjie Hu,Jin-Jian Zhou READ MORE > Multi-model-driven prediction of magnetic phase transitions and magnetocaloric effects in NiMnFeCoBP high-entropy amorphous alloys Yichuan Tang,Silong Li,Shaopeng Liu,Ruonan Ma,Peinan Li,Pengwei Lin,Kun Wang,Chao Zhou,Kaiyan Cao,Sen Yang,Minxia Fang,Yin Zhang READ MORE > Control of magnetic transition, metal–semiconductor transition, and magnetic anisotropy in noncentrosymmetric monolayer Cr2Ge2Se3Te3 Rui-Qi Wang,Tengfei Cao,Tian-Min Lei,Xie Zhang,Yue-Wen Fang READ MORE > Tunable d0 topological magnetic states in multiferroic monolayer In2NO2 Fei Wang,Li Deng,Yanzhao Wu,Xiang Yin,Junwei Tong,Xianmin Zhang READ MORE > Flow characteristics of CO2 hydrate-containing fluids in nanopores: Insights from molecular dynamics Yongcheng Luo,Zijian Zhang,Ya Li,Ying Mu,Daoyi Chen,Zhenyuan Yin READ MORE > Continuously tunable uniaxial strain engineering of two-dimensional materials under scanning probe microscopy Ze Zhang,Jiawei Huang,Yiqi Zhang,Kehui Wu READ MORE > Temporal evolution of harmonic characteristics in atmospheric pressure pulsed RF discharges Man-Qiang Du,Wen-Fu Wei,Zhen-Feng Ding,Liang-Wen Qi,Xiao-Dong Wen,Guang-Qing Xia,Bin Sun READ MORE > A machine learning framework for scattering kernel derivation using molecular dynamics data in very low Earth orbit M. Schütte,S. Hocker,H. Lipp,J. Roth,S. Fasoulas,M. Pfeiffer READ MORE > Magnetic properties and regulation of layered material MnSiTe3 Yan Li,Huailiang Fu,Xiaoshan Wu,Chonggui Zhong READ MORE > Synergistically stabilized O3-type layered oxide cathodes via phase regulation of multi-cation doping enable high-performance sodium-ion batteries Zibo Zhu,Yuxi Zou,Xiaoguang Fu,Ruiyan Fang,Zhibo Zhao,Wenxi Guo,Yifei Sun,Shuo Zhai,Meidan Ye READ MORE > Quantum master equations for systems off-diagonally driven by a time-dependent external field Callie Wilson,Zongwei Huang,Eitan Geva READ MORE > Modeling water using multipole response tensors fitted to the monomer geometry Jonatan Öström,Lars G. M. Pettersson READ MORE > Vibrational asymmetry across heptad positions in coiled-coil IR spectra: A simulation study of isotope-labeled amide I modes Seungsoo Hahn READ MORE > Local nonequilibrium thermodynamics of polymer collapse dynamics Yunjae Park,Lee Jinwoo,Kyungwoo Song,Janghee Hong,Rakwoo Chang READ MORE > An excitation matched local correlation approach to excited state specific perturbation theory Rachel Clune,Eric Neuscamman READ MORE > Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes Sarah Pak,Muhammed A. Dada,Niranjan Govind,Daniel R. Nascimento READ MORE > Spin-adapted spin-flip-down time-dependent density functional theory Chima S. Chibueze,Lucas Visscher READ MORE > Structural evolution and photoluminescence tuning of Bi3+/Sb3+ doped zero-dimensional perovskite [(CH3)3S]2SnCl6 under pressure Hong Tian,Fang Li,Kun Chen,Qianpeng Zhang,Pei Zuo READ MORE > Globally accurate neural network potential energy surface and state-to-state quantum dynamics calculations on Ne(2S) + H2+/D2+ → NeH+/NeD+ + H/D reactions Zijiang Yang,Wenwen Li,Tao Xue,Ye Mao READ MORE > Strain-tunable magnetism in monolayer puckered pentagonal VTe2 Xuanfeng Lv,Yuhang Wang,Ming Luo,Dong Wei,Heng Yu,Yaqiang Ma,Yanan Tang,Shaoqian Yin,Xiaoxin Sun,Xianqi Dai READ MORE > Effects of phonon confinement on electron transport in Si nanowire and armchair-edge graphene nanoribbon transistors: A dissipative quantum-transport study Bimin Cai,Maarten L. Van de Put,Massimo V. Fischetti READ MORE > Propargyl (∙C3H3) and butadienyl (∙i-C4H5) radical–radical reactions well-skipping to vinylcyclopentadienyl radical and toluene: A theoretical and kinetic modeling study Jiao Gao,Yanbo Li,Yanlei Shang,Yuxin Liu,Bingzhi Liu,Jiwen Guan,Zhandong Wang,Yongjun Hu READ MORE > Superatomic 1S orbital-mediated ethylene activation on Agn− clusters Zhiyan Qiao,Jin Hu,Qiuying Du,Lei Li,Xiaopeng Xing,Yongjun Cao,Jijun Zhao READ MORE > A first-principles investigation of halogen doped diamond and its application to quantum technologies Petros-Panagis Filippatos,Alexander Chroneos,Nikolaos Kelaidis READ MORE > Predicting the shapes of Au55 and Au147: Force fields vs density-functional theory Shuiyi Zhang,William L. Robinson,Kristen A. Fichthorn READ MORE > Hexagonal ice density dependence on interatomic distance changes due to nuclear quantum effects Lucas T. S. de Miranda,Márcio S. Gomes-Filho,Mariana Rossi,Luana S. Pedroza,Alexandre R. Rocha READ MORE > Ion association and hydrogen bonding in potassium dihydrogen phosphate solutions: Insights from molecular dynamics simulations Aradhana Jaya Anil,Peter G. Kusalik READ MORE > A quantitative theory and atomistic simulation study on the soft-sphere crystal-melt interfacial properties. II. Interfacial free energies Ya-Shen Wang,Zun Liang,Brian B. Laird,Yang Yang READ MORE > A refined atomistic model of functionalized self-assembled monolayers on gold: Assessment of force field parameters Cauê P. Souza,Alexey V. Verkhovtsev,Nigel J. Mason,Andrey V. Solov'yov,Felipe Fantuzzi 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 email because you have opted-in to receive alerts from us. To guarantee delivery of this email please add alerts@aip-info.org to your address book and safe senders list. If you no longer wish to receive emails from us then please unsubscribe or amend your settings. Privacy Policy