Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  August 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 > Molecular dynamics study of the tribological properties of TiAlTaSiN-based coatings Andrey I. Dmitriev,Anton Yu. Nikonov READ MORE > The transformative role of machine learning in advancing MOF membranes for gas separations Pelin Sezgin,Seda Keskin READ MORE > Rotational dynamics in crystalline molecular machines: A novel paradigm for tuning solid-state photophysical properties Ryunosuke Tomita,Pingyu Jiang,Mingoo Jin READ MORE > Predicting dynamic spin splitting in 2D hybrid organic-inorganic perovskites via machine learning model Sampreeti Bhattacharya,Aidan J. Thomas,Yosuke Kanai READ MORE > Chemical potential shift in doped Mott-insulators for energy storage applications Chutchawan Jaisuk,Tanawat Sawasdee,Warakorn Jindata,Thanundon Kongnok,Sirichok Jungthawan,Atsushi Fujimori,Worawat Meevasana READ MORE > Direct evidence for electron-phonon interaction-driven phonon transport attenuation above ambient temperature Wentian Li,Shen Han,Shengnan Dai,Chenguang Fu,Jiong Yang,Wenqing Zhang,Tiejun Zhu READ MORE > High precision machine learning force field development for BaTiO3 phase transitions, amorphous, and liquid structures Po-Yen Chen,Kiyou Shibata,Teruyasu Mizoguchi READ MORE > Morphology prediction of Carbamazepine-Saccharin co-crystal in ethanolic solution using molecular simulation Mohammad Zikri Zahari,Saidatul Shima Jamari,Nornizar Anuar,Syarifah Abd Rahim READ MORE > Activation of N≡N bonds by CN4 tetrahedron leading to energetic carbon polynitrides under high pressure Guanghui Zhang,Wencai Yi,Yiqing Cao,Shengli Zhang,Xiaobing Liu READ MORE > Perspective: Topological photonics in nanoscaled systems with far-field radiation and polarization singularities G. Salerno READ MORE > The microcanonical Lindemann mechanism for unimolecular reactions David M. Leitner READ MORE > Carrier mobility in Janus WBAs S, Se, Te) governed by electron–phonon scattering: A first-principles study Tuan V. Vu,Le V. Hung,Chuong V. Nguyen,Nguyen T. Hiep,Kieu-My Bui,A. I. Kartamyshev,Nguyen N. Hieu READ MORE > Band alignment of MoS2/SiC heterojunctions with ultrahigh rectifying ratio and photovoltaic effect Binbin Ding,Qian Liu,Yu Zhou,Boyi Bai,Chao Han,Hao Yuan,Xiaoyan Tang,Qinglong Fang,Yuming Zhang,Lianbi Li,Qingwen Song READ MORE > Freestream disturbance measurement by porous Pitot probe in hypersonic wind tunnels Chuangchuang Li (李创创),李创创,Duolong Xu (许多龙),许多龙,Xueliang Li (李学良),李学良,Yahan Zhang (张亚寒),张亚寒,Jie Wu (吴杰),吴杰 READ MORE > Engineering polarization anisotropy in WSe2/CrOCl heterostructures via magnetic and strain effects Biqi Hu,Xing Xie,Junying Chen,Shaofei Li,Jun He,Zongwen Liu,Jian-Tao Wang,Yanping Liu READ MORE > A semi-continuum model for fluid imbibition under nanoconfinement: Assessing fluid velocity jumps and meniscus acceleration Luisa G. Cencha,Raul Urteaga,Claudio L. A. Berli READ MORE > Molecular dynamics simulation of a nanofluidic memristor based on deoxyribonucleic acid origami deformation emulates synaptic functions Honglin Lv (吕虹霖),吕虹霖,Yin Zhang (章寅),章寅 READ MORE > Finite-size effect on self-diffusion Meysam E. Arampour,Hanhui Jin (金晗辉),金晗辉,Lihua Chen (陈丽华),陈丽华,Jianren Fan (樊建人),樊建人 READ MORE > A Lagrangian particle method to simulate supercooled large droplet impact and freezing on curved hydrophilic/hydrophobic surfaces Qixin Liu (刘启新),刘启新,Zhongguo Sun (孙中国),孙中国,Delin Chai (柴得林),柴得林,Guang Xi (席光),席光 READ MORE > Coupled modeling of hyporheic exchange and nutrient transport with log jam-induced riverbed deformation Linlin Li (李林林),李林林,Hang Li (李行),李行,Genguang Zhang (张根广),张根广,Defu Liu (刘德富),刘德富,Lihua Li (李丽华),李丽华,Yao Xiao (肖瑶),肖瑶,Jiadong He (何家栋),何家栋 READ MORE > Tunneling magnetoresistance in altermagnetic tunnel junctions with the half-metal electrode Yingmei Zhu,Shiqi Liu,Qirui Cui,Jiawei Jiang,Hongxin Yang,Tiejun Zhou,Bo Liu READ MORE > Direct linking of interfacial and interlayer chiral exchange coupling observed through interface tuning Xi-Wei Lu,Chi-Feng Pai READ MORE > Formation of W+ ions in collisions of low-energy H+, D+, T+ ions with tungsten atoms in the ITER near-wall plasma Inga Yu. Tolstikhina,V. P. Shevelko READ MORE > Microscale studying and machine learning of polymer wetting behavior in direct ink writing under different gravitational intensity Mujib Ur Rahman,Zilu Liu,Dongjie Liu,Jinjia Wei READ MORE > Microrheology with rotational Brownian motion Yasuya Nakayama READ MORE > Constrained nuclear–electronic orbital method for periodic density functional theory: Application to H2 chemisorption on Si(001) surfaces Songrui Liu,Jianhang Xu,Yosuke Kanai READ MORE > Explicit core-hole single-particle methods for L- and M-edge x-ray absorption and electron energy-loss spectra Esther A. B. Johnsen,Naoki Horiuchi,Toma Susi,Michael Walter READ MORE > Predicting energetic and entropic driving forces with coarse-grained models Lucus M. Mussi,W. G. Noid READ MORE > Levels of symmetry-adapted perturbation theory (SAPT). II. Convergence of interaction energy components Jeffrey B. Schriber,Austin M. Wallace,Daniel L. Cheney,C. David Sherrill READ MORE > The construction of spin eigenfunctions for fermion systems using modular tensor diagram Guohua Tao READ MORE > Analyzing energy transfer with density-functional theory in real time: Time scales for the energy transfer between B850 bacteriochlorophylls I. Schelter,J. M. Foerster,R. Richter,N. Schild,S. Kümmel READ MORE > Partitioning the electronic wave function using deep variational Monte Carlo Matěj Mezera,Paolo A. Erdman,Zeno Schätzle,P. Bernát Szabó,Frank Noé READ MORE > Optimizing machine learning interatomic potentials for hydroxide transport: Surprising efficiency of single-concentration training Jonas Hänseroth,Christian Dreßler READ MORE > Incorporating local step-size adaptivity into the no-U-turn sampler using Gibbs self-tuning Nawaf Bou-Rabee,Bob Carpenter,Tore Selland Kleppe,Milo Marsden READ MORE > Extended line list for the B2Σ+–X2Σ+ band system of CaF for use in laser-induced plasma studies Ziqiang Zhao,Shilin Hou,Yang Zhao,Pingsai Chu,Ye Tian READ MORE > Terahertz spectroscopy study of the confining potential for methane in the endofullerene CH4@C60 Tanzeeha Jafari,Anna Shugai,Urmas Nagel,Elizabeth S. Marsden,Sally Bloodworth,Gabriela Hoffman,George R. Bacanu,Mark C. Walkey,Malcolm H. Levitt,Richard J. Whitby,Toomas Rõõm READ MORE > Single-atom catalysts based on one-dimensional metal porphyrin chains toward oxygen reduction reactions Chen Liang,Haiyang Gao,Chuncai Kong,Zhimao Yang,Tao Yang READ MORE > Intersystem crossing in the molecular channel of ammonia photodissociation manipulated by an external laser field Chris Avanessian READ MORE > Influence of vibrational motion and temperature on interatomic Coulombic electron capture Elena M. Jahr,Jan Šenk,Jan P. Drennhaus,Přemysl Kolorenč,Nicolas Sisourat,Elke Fasshauer READ MORE > The graphene intercalation in realizing giant tunneling electroresistance in HfO2 ferroelectric tunnel junctions Ming Yu,Xiaoyan Liu,Fei Liu READ MORE > Connecting shear thinning and dynamic heterogeneity in supercooled liquids by localized elasticity Ke-Qi Zeng,Dong-Xu Yu,Zhe Wang READ MORE > Computational screening of single-atom catalysts supported on triazine-based graphite carbon nitride for 1,2-dichloroethane dechlorination Huanglan Xue,Yu Huang,Yi Li,Yongfan Zhang,Wei Lin READ MORE > Ab initio study of electromigration in liquid GeAsSe alloys for selector devices Matteo Cobelli,Dario Baratella,Paolo Fantini,Marco Bernasconi READ MORE > A density functional theory study of thermally activated water splitting on the CuWO4 (010) surface Xuan Chu,Nora H. de Leeuw READ MORE > Maximizing nanoparticle light absorption: Size, geometry, and a prospect for metal alloys M. Bubaš,J. Sancho-Parramon READ MORE > The coadsorption of chlorine and oxygen on Ag(111): Detection of electrophilic oxygen in the ClO and ClO3 quasimolecules Boris V. Andryushechkin,Vladimir M. Shevlyuga,Nikita S. Komarov,Tatiana V. Pavlova,Konstantin N. Eltsov,Valerii I. Bukhtiyarov READ MORE > Analyzing the internal interface in localized high-concentration electrolytes Anne Hockmann,Monika Schönhoff,Diddo Diddens READ MORE > Water under hydrophobic confinement: entropy and diffusion Lorenzo Agosta,Yong Wang,Kersti Hermansson,Mikhail Dzugutov READ MORE > Effects of cyano-substitutions on the energy storage and optoelectronic properties of hydrazone photoisomerization switch Derrick Manain Mbigah,Olivier Holtomo,David Afungchui 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. 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