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 > Evolution of electronic and magnetic properties in Mn- and Co-alloyed ferromagnetic kagome metal Fe3Sn2 Prajwal M. Laxmeesha,Rajesh Dutta,Rajeev Kumar Rai,Sharup Sheikh,Michael F. DiScala,Uditha M. Jayathilake,Alexander Velič,Tarush Tandon,Tessa D. Tucker,Christoph Klewe,Haile Ambaye,Timothy Charlton,Tien-Lin Lee,Eric A. Stach,Kemp W. Plumb,Alexander X. Gray,Steven J. May READ MORE > Investigation of coupled factors influencing nanobubble collapse and the evolution mechanisms of material erosion Fuzhu Li (李富柱),李富柱,Haijun Zhang (张海军),张海军,Changtao Pang (庞长涛),庞长涛,Yuqin Guo (郭玉琴),郭玉琴,Ziang Lu (鲁子昂),鲁子昂,Jibin Pu (蒲吉斌),蒲吉斌 READ MORE > On the slip correction for micro- and nano-particles in gas flows Ning-Ning Liu,Bing-Yang Cao,Sergei S. Sazhin READ MORE > Hydrodynamic characteristics of undular tidal bores over varying topography based on a non-hydrostatic wave model X. Wang (王旭),王旭,C. Z. Du (杜川子),杜川子 READ MORE > Progress in the application of multiscale simulation methods in cavitation and cavitation erosion research Zhouyi Li,Shengpeng Zhan,Haitao Duan,Dan Jia,Lixin Ma,Jinming Ma READ MORE > Theoretical study of the shock-induced jet flow for non-spherical voids Yao Long,Jun Chen READ MORE > Assessment of electronic structure, optical properties, and performance of bismuth telluride (Bi2Te3) based thermoelectric generators Kedir Hussien Kawo,Tadesse Lemma Wakjira,Kumneger Tadele,Gashaw Beyene Kassahun,Dereje Gelanu Dadi,Mulgeta Girma READ MORE > Spin wave theory for the triaxial magnetic anisotropy 2D van der Waals antiferromagnet CrSBr Sergio M. Rezende,Byron Freelon,Roberto L. Rodríguez-Suárez READ MORE > Full-inorganic metal halide perovskites ATX3 as promising candidate materials for future photovoltaics and optospintronics applications M. Musa Saad H.-E.,A. M. Alshmssan,M. N. Alolayan READ MORE > First-principles investigation of the thermoelectric characteristics of aluminum-doped graphene Gang Wang,Ningning Su,Junqiang Wang,Yuqiang Li,Mengwei Li READ MORE > Mesoscopic correlations in aqueous alkylamine mixtures between molecular and micro emulsions Aurélien Perera READ MORE > Semi-analytical investigation on hydrodynamics and loads of wave energy converter system integrating fully submerged heaving buoy and perforated breakwater Can Yang (杨璨),杨璨,Jinshuo Yu (于金硕),于金硕,Zhenye Lu (卢镇业),卢镇业,Ruijia Jin (金瑞佳),金瑞佳,Hailong Chen (陈海龙),陈海龙 READ MORE > Valence band momentum imaging of NiTe2 by two-photon photoemission momentum microscopy Mukesh Singh,Prabesh Bista,Yu-Chan Lin,Chia-Nung Kuo,Yu-Jhen Chuang,Maximilian Paleschke,Chen-Bin Huang,Ming-Chiang Chung,Chin Shan Lue,Cheng-Tien Chiang READ MORE > Optimizing optical properties of bilayer PtSe2: The role of twist angle and hydrostatic pressure P. Jureczko,Z. Dendzik,M. Kurpas READ MORE > Interfacial-interaction-modulated topological Hall effect in manganite/iridate heterostructures Yao Li,Hao Tian,Sheng Cheng,Tao Zhu,Zhongnan Xi,Pengxiang Hou,Hengxing Bao,Yang Wu,Yu Deng,Yurong Yang,Di Wu READ MORE > An incremental strategy for tunable anisotropic piezoelectricity in 2D materials Xikui Ma,Juan Wang,Hongxia Bu,Yiyi Guo,Mingwen Zhao READ MORE > Using Landau quantization to probe disorder in semiconductor heterostructures Asser Elsayed,Davide Costa,Lucas E. A. Stehouwer,Alberto Tosato,Mario Lodari,Brian Paquelet Wuetz,Davide Degli Esposti,Giordano Scappucci READ MORE > Universal role of dopant-VGa complexes induced carrier suppression in Si/Ge/Sn/Zr-doped β-Ga2O3 Taiqiao Liu,Xinglin Liu,Ziqian Sheng,E Zhou,Tongtong Wang,Qijun Wang,Yao Lu,Biao Meng,Kelvin - HL Zhang,Feng Ren,Lei Ye,Qiangmin Wei,Yuzheng Guo,Sheng Liu,John Robertson,Zhaofu Zhang READ MORE > AlScN ferroelectric modulates quantum transport in AlGaN/GaN two-dimensional electron gas Mingrui Liu,Shuai Wang,Hang Zang,Yuping Jia,Ke Jiang,Rui Sun,Xiaojuan Sun,Dabing Li READ MORE > Interlayer interaction controllable multiple anomalous Hall effect in bilayer Janus structures Shu Wang,Jie Li,Licheng Wang,Lijuan Meng,Ailei He,Xiuyun Zhang READ MORE > Engineering neuromorphic phase-change memory: Carbon-doped GeSbTe with high thermal stability and low resistance drift Hengyi Hu,Shaojie Yuan,Siqi Tang,Qundao Xu,Meng Xu,Qiang He,Hao Tong,Songyou Wang,Cai-Zhuang Wang,Xiangshui Miao,Ming Xu READ MORE > Multiparametric sensing with the nitrogen-vacancy color center in diamond Leon Advena,Tofianme Sorgwe,Florian Sledz,Mario Agio,Assegid Mengistu Flatae READ MORE > Enhanced negative capacitance in La-doped Pb(Zr0.4Ti0.6)O3 ferroelectric capacitor from tuning of bias voltage pulse Ganga S. Kumar,Sudipta Goswami,Subhashree Chatterjee,Dilruba Hasina,Miral Verma,Devajyoti Mukherjee,Chandan Kumar Ghosh,Dipten Bhattacharya READ MORE > Theoretical analysis of the electron paramagnetic resonance spectra of the moderately coupled chromophore-radical conjugate Yuri E. Kandrashkin READ MORE > A third-order relativistic algebraic diagrammatic construction method for double ionization potentials: Theory, implementation, and benchmark Sujan Mandal,Achintya Kumar Dutta READ MORE > Enhancing NMR shielding predictions of atoms-in-molecules machine learning models with neighborhood-informed representations Surajit Das,Raghunathan Ramakrishnan READ MORE > Excited states in auxiliary field quantum Monte Carlo Ankit Mahajan,Sandeep Sharma,Shiwei Zhang,David R. Reichman READ MORE > A perturbative triples correction scheme to relativistic quadratic unitary coupled cluster method: Theory, implementation and benchmarking Kamal Majee,Ján Šimunek,Jozef Noga,Achintya Kumar Dutta READ MORE > Chlorine–sulfur oxides in the Venusian atmosphere: Benchmark data from computational spectroscopy Luigi Crisci,Tarek Trabelsi,Joseph S. Francisco,Vincenzo Barone READ MORE > Visualizing the energy landscape for a molecular dynamics trajectory Vilmos Neuman,Patryk A. Wesołowski,Krzysztof K. Bojarski,Diksha Dewan,Moritz Schäffler,Pamela Smardz,David J. Wales READ MORE > Electronic and thermal spin transport in single-molecule junctions based on a spin-crossover Fe(II) complex Yujie Hu,Jing Huang,Xia Bao,Xingxing Li,Qunxiang Li READ MORE > Isotopologues of the NeHCl complex observed by chirped pulse Fourier transform microwave spectroscopy Muhammad Qasim Ali,Arun Bhujel,Salma Akter,Surendra Sharma,Fan Xie,Melanie Schnell,Luis A. Rivera-Rivera,G. Barratt Park READ MORE > Toward rational understandings of the oxygen reduction reaction on Fe–N–C single-atom catalysts Hai-Yang Yu,Chun-Tong Lin,Xin Wei,Tong-Tong Wang,Jian Zheng,Fei Han,Yi-Shi Zhang,Ke Jin,Da-Jun Shu READ MORE > Hot-electron capture at the TiO2/O2 interface: The role of functional dependence and interfacial dynamics Jinhong Xu,Qijing Zheng,Jin Zhao READ MORE > 2D self-assembly of phosphorus allotropes on Bi(111) Xiao-Tian Yang,Xing-Xing Dong,Ting-Ting Zhang,Min-Long Tao,Kai Sun,Ji-Yong Yang,Gang Yao,Hu Xu,Jun-Zhong Wang READ MORE > An improved united-atom potential for molecular dynamics simulation of saturated properties of n-alkanes Wazih Tausif,Jordan Hartfield,Alex George,Zhi Liang READ MORE > Supramolecular cooperativity through the lens of enhanced sampling molecular dynamics A. Cardellini,D. Polino,C. Perego READ MORE > Surface reconstruction of AgPd alloy catalysts via PPO-based deep reinforcement learning Haibin Wei,Fuyi Chen READ MORE > Dynamic compression and spallation behavior of NbTaTiVZr high-entropy alloy Jesse G. Callanan,Marco J. Echeverria,Bernard Gaskey,Daniel T. Martinez,Christopher W. Mathews,David R. Jones,Saryu J. Fensin READ MORE > Erratum: "Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules" [J. Chem. Phys. 161, 064307 (2024)] Karol Kozioł,I. Agustín Aucar,Konstantin Gaul,Robert Berger,Gustavo A. Aucar 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. 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