Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  January 2026 Topic Alert ALL ARTICLES > Design and controlled vdW epitaxy of WSe2/PbI2 heterostructure for robust momentum-direct interlayer exciton emission at room temperature Chang Lu,Meili Long,Huan Liu,Haixia Zhu,Zhihui Chen,Zhenqing Li,Jiong Yang,Xutao Zhang,Jun He,Xiaoming Yuan READ MORE > A numerical perspective on moiré superlattices: From single-particle properties to many-body physics Xin Lu,Bo Xie,Jianpeng Liu READ MORE > Continuum modeling of nanoconfined fluid transport governed by intermolecular potentials Hong Pang,Tong Wu,Zuorong Chen,Zhejun Pan READ MORE > Molecular dynamics investigation on the influence of surface characteristics on ultrasonic cavitation Dongwei Zhang,Erfa Cui,Erhui Jiang,Jin'e Liu,Songzhen Tang,Chao Shen,Lin Wang,Zhanwei Wang,Songxuan Chen,Hao Wang,Bing Ni READ MORE > Path integral molecular dynamics: A high-fidelity approach to quantum dynamics of electrons I. Pagiazitis,N. R. Shaffer,S. X. Hu READ MORE > Mixed stochastic-deterministic density functional theoretic decomposition of Kubo–Greenwood conductivities in the projector augmented wave formalism Vidushi Sharma,Lee A. Collins,Alexander J. White READ MORE > Pullback exponential attractors for hyperbolic equations with delays and nonlocal damping Wenjuan Zhang,Chengfei Ai,Xinyu Mei,Kuisheng Zhao,Kaixuan Zhu READ MORE > A liquid-phase high-order harmonic generation apparatus for investigating ultrafast dynamics in liquids Wenchao Zhao,Zepeng Qian,Yuanjie Pan,Jinkai Zhang,Menglong Zhao,Gefei Li,Tien-Dat Tran,Tran Trung Luu,Pengju Zhang READ MORE > Uniaxial strain engineering in monolayer SnO double-gate FETs: First-principles calculations Yaoyu He,Xiaoyu Dou,Xiaopeng Li,Pengpeng Sang,Xuepeng Zhan,Jixuan Wu,Jiezhi Chen READ MORE > Three types of non-Fermi-liquid fixed points for a triplet quantum impurity in a cubic metal Anna I. Tóth READ MORE > CO2–water/brine interfacial tension: Widom-line based two-regime correlations and thermodynamics consistency Jia-Xin Jin (金佳鑫),金佳鑫,Xiao-Dong Wang (王晓东),王晓东,Duu-Jong Lee (李笃中),李笃中 READ MORE > Chemisorption of tetrakis(dimethylamido)hafnium on hydroxylated HfO2: A comparative theoretical study with Zr and Ti precursors Yong R. Sriwijaya,Khabib Khumaini,Hye-Lee Kim,Won-Jun Lee READ MORE > "Ensemblization" of density functional theory Tim Gould,Leeor Kronik,Stefano Pittalis READ MORE > Fine-tuning universal machine-learned interatomic potentials: A Tutorial on methods and applications Xiaoqing Liu,Kehan Zeng,Zedong Luo,Yangshuai Wang,Teng Zhao,Zhenli Xu READ MORE > Quantum anomalous Hall state and Weyl nodal line semimetal state in room-temperature magnetic VTiCF2 monolayer Jiahui Li,Yinong Liu,Yuqing Mao,Jie Li,Lijuan Meng,Xiaojing Yao,Ailei He,Xiuyun Zhang READ MORE > Role of Rashba spin–orbit coupling for voltage-controlled magnetic anisotropy at magnetic tunnel junction interface Fe/MgO Y.-N. Apriati,M. Tsuchida,K. Nawa,K. Nakamura READ MORE > Effect of doping on the ferroelectric properties of wurtzite Al1−xYxN Yulin Zhao,Yulu Zhou,Yifang Ouyang,Xiaoma Tao READ MORE > Ferroelectrically reversible PL-AHE in multiferroic heterostructures of rare-earth iodides Yan Sun,Chaobo Luo,Chunxiao Zhang,Chaoyu He,Chao Tang READ MORE > The manipulations of light-induced chiral edge states in monolayer noncollinear antiferromagnet Sc3C6O6 Haoyue Bai,Yuqian Jiang,Wenpeng Wang,Yuping Tian,Shaozhi Li,Xiangru Kong,Yan Liu READ MORE > Engineering band topology of Dirac semimetal films via in-plane magnetic fields Gang Wang READ MORE > Atomistic mechanisms of opposite threshold voltage shift induced by La and Al doping in HfO2-based gate stacks: First-principles insights Xiaochen Zhang,Shuqi Tang,Kang Wang,Menglin Huang,Shiyou Chen READ MORE > The cooperative cation–π interaction in two-dimensional THD-C as a high-capacity anode material for Li-ion batteries Zihao Wang,Haoxuan Chen,Zhenjie Zhao,Huadong Zeng,Xinlu Cheng READ MORE > The quality of transition current densities derived from Gaussian basis sets Chou-Hsun Yang,Yao-Wen Chang,Liang-Yan Hsu,Chao-Ping Hsu READ MORE > Vertical excitation energies of embedded systems: The vertical excitation model (VEM) within polarizable QM/MM Chiara Sepali,Piero Lafiosca,Linda Goletto,Tommaso Giovannini,Chiara Cappelli READ MORE > Length vs velocity gauge formulation of the frequency-dependent polarizability for 1D periodic systems at coupled cluster with single and double excitations level Taylor Parsons,Marco Caricato READ MORE > Nudged elastic band method in the CRYSTAL code: Theory and Applications Andreha Gelli,Silvia Casassa,Albert Rimola,Chiara Ribaldone READ MORE > Nuclear–electronic orbital second-order coupled cluster for excited states Jonathan H. Fetherolf,Fabijan Pavošević,Sharon Hammes-Schiffer READ MORE > Analytic G0W0 gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment Marios-Petros Kitsaras,Johannes Tölle,Pierre-François Loos READ MORE > Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry Vishikh Athavale,Maksim Kulichenko,Nikita Fedik,Sebastian Fernandez-Alberti,Anders M. N. Niklasson,Sergei Tretiak READ MORE > Computational design of a ferroelectric framework material based on dipolar rotors Thomas Bergler,Sabuhi Badalov,Achim Wixforth,Dirk Volkmer,Harald Oberhofer READ MORE > Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions Susana Blanco,Juan Carlos López,Arturo Alcorta-Sánchez,José Elguero,Maxime Ferrer,Ibon Alkorta READ MORE > Spin–charge transport in chirally induced spin selectivity Valeria Bedoya,Horacio M. Pastawski,Lucas J. Fernández-Alcázar,Ernesto Medina READ MORE > Tuning thermodynamics and electronic properties of 1-hexyl-3-methylimidazolium based organic ionic liquids with iron porphyrin Sudip Kumar Das,Jindal K. Shah READ MORE > Ab initio characterization of C2H4N2 isomers: Structures, electronic energies, spectroscopic parameters, and formation pathways Oko Emmanuel Godwin,Natalia Inostroza,Diego Mardones,Luca Bizzocchi,Edgar Mendoza,María Luisa Senent,Miguel Carvajal READ MORE > 3D N and O co-doping hierarchical porous carbon with ultrahigh surface area as cathode material for high-performance zinc-ion hybrid capacitor Yuxuan Wang,Yirun Zhu,Hang Liu,Haoran Fan,Pengjun Ma,Xu Zhang,Juan Yang,Cuiying Lu,Hongtao Xue,Jiangtao Chen,Bingjun Yang,Xingbin Yan READ MORE > Chemical repair of oxidized aromatic amino acids by monohydroxylated 2-pyridones Leonardo Muñoz-Rugeles,Juan Raúl Alvarez-Idaboy,Nicolás Espinosa Rincón,Enrique Mejía-Ospino READ MORE > Follow us on social media   Copyright © 2026 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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