Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  December 2025 Topic Alert ALL ARTICLES > Analyzing motion on a surface of revolution using the effective analogous potential energy function Todd K. Timberlake,Hayden McGuire,Robert Mbenoun Mahend READ MORE > Origin of chemical shifts in K 2p x-ray photoelectron spectra Elena A. Skryleva,Boris R. Senatulin,Tatiana S. Ilina,Sofia V. Torianik,Ulyana M. Matveyenka,Valery G. Smotrakov,Dmitry A. Kiselev,Yury N. Parkhomenko READ MORE > Theoretical insights into interfacial-layer control of Fermi-level depinning and dipole engineering for Schottky barrier height reduction in NiSi/Si systems Miaojia Yuan,Maokun Wu,Haobo Lin,Feng Lu,Wei-Hua Wang,Zhongming Liu,Sheng Ye,Runsheng Wang,Zhigang Ji READ MORE > Universal approach for determining multi-dimensional anharmonic vibrations from electronic quantum methods Kushantha P. K. Withanage,Jesús Pedroza-Montero,M. F. Islam,Koblar A. Jackson,Mark R. Pederson READ MORE > Projected-interacting configuration interaction: DFT-inspired wave function theory for huge active spaces Benjamin G. Janesko READ MORE > Pressure-induced high-energy-density and superhard Be–C–O compounds Jinming Zhu,Kuo Bao,Zhaoqing Wang,Yuan Qin,Hongyu Yu,Tian Cui READ MORE > Thermal conductivity limits of MoS2 and MoSe2: Revisiting high-order anharmonic lattice dynamics with machine learning potentials Tuğbey Kocabaş,Murat Keçeli,Tanju Gürel,Milorad V. Milošević,Cem Sevik READ MORE > Calculations of the electron–ion coupling factor using the Starrett and Saumon average-atom model A. A. Ovechkin,N. A. Smirnov,P. A. Loboda,A. L. Falkov READ MORE > Microstructure and superlattices of mesoscopically confined Yukawa solids Yi-Jie Pang,Yi-Cheng Zhao,Lin I READ MORE > Ab initio insights into Rb- and Cs-based SbPbH6 hydride double perovskites for thermoelectric performance and hydrogen storage Anuj Kumar,Kuldeep Kumar,Aman Kumar,Pawan Kumar Pathak READ MORE > First-principles study on the electronic structure and optical properties of O and Ti co-doped g-C3N4 Shaoxia Wang,Abduweli Abdukerim,Xiongwei Li,Weijing Kong,Shumin Yang READ MORE > Study on the effects and mechanism of temperature on the thermal decomposition characteristics of C4F7N/CO2/O2 mixed gas Hongshi Chen,Wei Guo,Hongyi Hu,Zehui Yao,Zhechun Cai,Xiaojing Zhao,Feng Zhang,Peiqiong Lin,Hui Zhu READ MORE > Quantum walk and fast protein-folding time Fei Wan,Li-Hua Lu,You-Quan Li READ MORE > Unveiling the CO2 hydrate phase diagram from computer simulation: Locating the hydrate–liquid–vapor coexistence and its upper quadruple point Jesús Algaba,Samuel Blazquez,Cristóbal Romero-Guzmán,Carlos Vega,María M. Conde,Felipe J. Blas READ MORE > Tutorial on quantifying and sampling biomolecular ensembles with ShapeGMM Subarna Sasmal,Martin McCullagh,Glen M. Hocky READ MORE > Femtosecond laser ablation mechanism of 4H-SiC by two-temperature model, molecular dynamic simulations, and pump–probe experiments Chenning Han,Liwei Han,Shuhong Dong,Feifei Wang,Junhua Zhao READ MORE > Complex-energy second-order approximate coupled-cluster methods for electronic resonances Cansu Utku,Garrette Pauley Paran,Thomas-C. Jagau READ MORE > A new reaction coordinate to study the translocation pathway of cell-penetrating peptides across lipid bilayers: The cases of transportan-10 and penetratin Anjana V. Mathath,Debashree Chakraborty READ MORE > On entropy driven spin crossover in pristine and fluorinated Fe(phenanthroline)2(NCS)2: Insight from DFT R. Pasquier,M. Alouani READ MORE > Representation of electron–nucleus cusps in Slater and Gaussian basis sets Conrad C. Moore,Viktor N. Staroverov READ MORE > From soup to structure: Simulating hydrated semi-crystalline proton exchange membranes Eddy Barraud,Séverine Humbert,Florent Moreau,Pierre Levitz,Véronique Lachet,David Pasquier,Carlos Nieto-Draghi READ MORE > First-principles study of the Sc2CF2/WS2 heterostructure: Electronic structure and strain effects Ze-Hua Wang,Meng-Yao Dai,Hua-Biao Yu,Yi-Neng Huang,Li-Li Zhang,Bo-Cheng Lei READ MORE > Jahn–Teller-driven electric field response in excited octupolar molecules Alexey E. Nazarov,Vyacheslav K. Ignatjev,Anatoly I. Ivanov READ MORE > Submersion of sodium clusters in helium nanodroplets and critical assessment of He–He pseudopotentials David A. Bonhommeau,Yannick Jeanvoine READ MORE > State-to-state dynamics of P(2D) + H2(X1Σg+) reactions based on the new neural network potential energy surface Lulu Zhang,Yiran Wang,Dong Liu,Yuzhi Song,Juan Zhao READ MORE > Titanium phosphate glasses: Beyond tetrahedral network structures Esther Girón Lange,Randall E. Youngman,Bruce G. Aitken,Laureano Ensuncho,Anita Zeidler,Kyle T. Hufziger,Sung Hoon Lee,Gabriel J. Cuello,Hellmut Eckert,Philip S. Salmon READ MORE > The liquidus curve of aqueous methanol mixtures. The high-alcohol concentration region at standard pressure M. Martínez-Jiménez,A. L. Benavides READ MORE > Local atomic structural descriptor and crystal field determined Ru1−xIrxO2 as oxygen evolution catalyst unifying stability and activity Guang-Qiang Yu,Meng-Die Wang,Jun-Zhe Li,Tian-Zhe Wan,Xi-Bo Li READ MORE > Role of optical phonon in fluoride-ion conductivity of LaF3 Alex Kutana,Verdad C. Agulto,Ryoji Asahi,Yuji Sugibayashi,Makoto Nakajima,Tsuyoshi Takami READ MORE > Carboxylic acid induced restructuring of the Fe3O4(001) surface José J. Ortiz-Garcia,Benjamin A. Jackson,Marcus A. Sharp,Peter S. Rice,Mal-Soon Lee,Zbynek Novotny,Zdenek Dohnálek READ MORE > Water induced redistribution of polarons in rutile TiO2(011)-(2 × 1) Yajie Gao,Kaiping Wang,Tianjun Wang,Shucai Xia,Zhiqiang Wang,Bo Wen,Li-Min Liu,Zefeng Ren,Xueming Yang,Chuanyao Zhou READ MORE > Diverse carbon units in high-pressure C–K system predicted from first-principles and machine-learning methods Qing Lu,Zhongwei Zhang,Yijie Zhu,Chi Ding,Xiaomeng Wang,Junjie Wang,Yu Han,Jian Sun READ MORE > Interfacial ion hydration and electrostatics govern salt precipitation and crystal morphology Adyant Agrawal,Simon Gravelle,Christian Holm,Alexander Schlaich READ MORE > Controlled synthesis of large-area monolayer Janus MoSSe nanostructures based on interface strain-induced strategy Kaiyi Wang,Ruoyan Xu,Yuehua Wei,Jing Wang,Yuan Zhang,Yulong Hao,Jie Zhou,Mengchun Qiu,Guolin Hao READ MORE > Mixed ionic–electronic conductor based on B16 framework Mengxin Lu,Jianfu Li,Mengyuan Zhu,Yong Liu,Jianan Yuan,Jiani Lin,Xiaoli Wang READ MORE > Stranski–Krastanov growth of disordered ScNx thin films on MgO(100): Influence of defect densities on electronic structure and transport properties Susmita Chowdhury,Rachana Gupta,Najnin Bano,Yogesh Kumar,Shashi Prakash,Dinesh Kumar Shukla,Vasant G. Sathe,Mukul Gupta READ MORE > The guide and focus of heat flow in nanoporous silicon membrane at room temperature: A molecular dynamics study Song-Nam Hong,Ryong-Jin Kim,Un-Gi Jong,Ju-Myong Han,Yu-Song Pak,Chol-Jun Yu READ MORE > Direct observation of atomic configuration of a highly oriented MoS2 film/α-Al2O3 (0001) using atomic resolution electron microscopy Emi Kano,Jun Nara,Koki Takenaka,Toshiki Yasuno,Keisuke Atsumi,Shuhong Li,Tomonori Nishimura,Kaito Kanahashi,Jun Uzuhashi,Kosuke Nagashio,Yoshiki Sakuma,Nobuyuki Ikarashi READ MORE > Uncovering enhanced ferroelectricity: Substituent-driven design of wurtzite ZnO materials Jinhao Su,Anyang Wang,Rong Han,Wei Yu,John Robertson,Xu Li,Zhaofu Zhang,Ruyue Cao,Yuzheng Guo READ MORE > Coherent phonon tunneling-driven ultralow and non-monotonic thermal conductivity in quasi-0D Cs3Cu2I5 Sixue Tao,Xianyong Ding,Kunya Yang,Wen Liu,Nan Li,Xiaoya Ding,Xiaoyuan Zhou,Mingquan He,Zhou Yang,Xiaolong Yang READ MORE > Robust local dipole and weak inter-dipole coupling in two-dimensional ferroelectric CuInP2S6 monolayers Xiao-Ying Zhou,Xiao-Feng Luo,Li-Bin Wan,Jin-Zhu Zhao READ MORE > Zitterbewegung effect and quantum geometry in non-Hermitian exciton-polariton systems Y.-M. Robin Hu,Elena A. Ostrovskaya,Eliezer Estrecho 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