Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  February 2026 Topic Alert ALL ARTICLES > Introduction to supervised machine learning for physics students Jan Tobochnik,Harvey Gould READ MORE > Modulating non-radiative recombination related to shallow traps in halide perovskites Dengyang Guo,Alan R. Bowman,Sebastian Gorgon,Changsoon Cho,Young-Kwang Jung,Jiashang Zhao,Linjie Dai,Jaewang Park,Kyung Mun Yeom,Satyawan Nagane,Stuart Macpherson,Weidong Xu,Jun Hong Noh,Sang Il Seok,Tom Savenije,Samuel D. Stranks READ MORE > Robust learning from literature data: Model generalizability and uncertainty for predicting conjugated polymer solution conformation Sina Dehghan-Toranposhti,Mohannad Alghamdi,Avery Smith,Martin Seifrid READ MORE > Global attractors for energy-damped waves on Mirelson M. Freitas,Vando Narciso READ MORE > Wave–particle interactions in a spin polarized plasma Benjamin Bakri,Nicolas Crouseilles,Paul-Antoine Hervieux,Giovanni Manfredi READ MORE > Preferred basis in coupled electron–nuclear dynamics Junhyeok Bang READ MORE > Nonequilibrium molecular dynamics study of thermal conductivity and interfacial thermal resistance in Li(Ni,Mn,Co)O2 cathodes and Li7La3Zr2O12 solid electrolytes Xuqi Sheng,Daosheng Tang READ MORE > Tuning intrinsic magnetic properties of Sm(Fe1−xCox)10V2 compounds with ThMn12-type structure Xing Zheng,Ping-Zhan Si,Baochao Zhang,Youngwoon Song,Chul-Jin Choi,Beom-Kyeong Park,Jihoon Park READ MORE > Effect of turbulence intensity on the capture behavior of different sizes bubbles within a confined vortex flow field Wenqing Shi,Hongji Chen,Xinhua Chen,Shihao Ding,Zhe Li,Xiahui Gui,Yijun Cao,Yaowen Xing READ MORE > Effects of in-plane magnetic fields and energy analysis during the control of antiskyrmion formation Yotaro Machida,Michiki Taniwaki,Masato Kotsugi READ MORE > First-principles investigation of the structural, electronic, thermal, and mechanical properties of radium-based halide perovskites: A DFT study Tashikur Rahman,Istiak Ahmed Ovi,S. M. Shamsuddoha,Shapnarup Bandhya READ MORE > Atomic understanding of Kelvin–Helmholtz instability at single-crystal copper interface with an initial corrugated disturbance under different tangential velocities Jianhao Shi,Xi Wang,Xiaomian Hu,Zihui Wu,Hao Pan READ MORE > Harnessing orbital angular momentum in solids from electrons to quasiparticles Liyang Liao,Yoshichika Otani READ MORE > Theoretical insights into -Ga2O3/diamond heterojunction interfaces: Surface selection, band alignment, and interfacial interaction Jiaren Feng,Wei Yu,E Zhou,Xi Tang,Jianbo Liang,Xing Li,Shaobo Cheng,Yuzheng Guo,John Robertson,Sheng Liu,Zhaofu Zhang READ MORE > Exchange bias effect in thin Fe3GeTe2 and Fe5GeTe2 flakes sensitive to oxidation and annealing methods A. M. Abdallah,H. Arisawa,Y. Nonaka,Y. Kasai,R. Fujikawa,E. Saitoh,J. Haruyama READ MORE > Ferroelectric control of magnetic properties in single metallocenes Yuwen Sun,Xinchun Du,Chengyan Liu,Jie Li READ MORE > SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations Xavier Andrade,Jacopo Simoni,Yuan Ping,Tadashi Ogitsu,Alfredo A. Correa READ MORE > sbml4md: A computational platform for system–bath modeling via molecular dynamics powered by machine learning Kwanghee Park,Seiji Ueno,Yoshitaka Tanimura READ MORE > Topological bands in helical magnetic metals Yu. B. Kudasov READ MORE > Spin-chirality-dependent modulation of topological gap, Chern number, and valley polarization in monolayer kagome lattice Cr3Se4 Wenzhe Zhou,Lu Liu,Guibo Zheng,Yating Li,Aolin Li,Fangping Ouyang READ MORE > Synchronous motion and end clogging prevention of skyrmion-chains in synthetic antiferromagnetic nanotracks Guangfu Zhang,Jiamin Xie,Zhiliang Huang,Tongguang Yang,Saiwen Zhang READ MORE > Topological properties of Au-based superconducting A15 compounds: Unveiling Dirac surface states and spin Hall effects Arka Bhowmick,Jaspreet Singh,Jonas Bekaert,G. Vaitheeswaran,V. Kanchana READ MORE > Introduction to modeling radical pair quantum spin dynamics with tensor networks Kentaro Hino,Damyan S. Frantzov,Yuki Kurashige,Lewis M. Antill READ MORE > The effect of charge carrier doping on electric polarization and mobility in bilayer NiCl2 Jiajun Zhu,Guangsheng Liu,Duohui Huang READ MORE > Low-lying excited correlated electronic states of cycloparaphenylene and cyclacene: An efficient symmetrized density matrix renormalization group study with periodic boundary condition Ramen Patra,Mridusmita Nath,Mousumi Das READ MORE > Representational power of selected neural network quantum states in second quantization Zhendong Li,Tong Zhao,Bohan Zhang READ MORE > Two-dimensional infrared spectroscopy of solute–solvent complexes from linear-scaling DFT and machine learning Michał Maj READ MORE > Corresponding orbitals in periodic frozen-density embedding: The case of alkaline-earth subnitrides, Ae2N, by the example of Ba2N David Hemker,Olaf Reckeweg,Richard Dronskowski READ MORE > Spectral finite-element formulation of the optimized effective potential method for atomic structure in the random phase approximation Shubhang Krishnakant Trivedi,Phanish Suryanarayana READ MORE > A bottom-up field-theoretic framework via hierarchical coarse-graining: Generalized mode theory Jaehyeok Jin,Yining Han,Gregory A. Voth READ MORE > Concerted proton–electron transfer via vibration correlation function approach with effective anharmonicity: Beyond classical approximation with Duschinsky effects Tsubasa Iino,Shion Sendo,Takeshi Yanai READ MORE > : An open Python platform for simulation and experimental trajectory data analysis Simone Martino,Matteo Becchi,Andrew Tarzia,Daniele Rapetti,Chiara Lionello,Giovanni M. Pavan READ MORE > Simulating quadrupolar NMR dynamics in solid electrolyte Li10GeP2S12 Tabea Huss,Federico Civaia,Simone S. Köcher,Karsten Reuter,Josef Granwehr,Christoph Scheurer READ MORE > Diffusion crossover of protein molecules: Two-step coarse-graining and oscillating memory Wen Bao,Rui Xing,Hai-Yan Wang,Jing-Dong Bao READ MORE > MD-BAX: A general-purpose Bayesian design framework for molecular dynamics simulations with input-dependent noise Tianhong Tan,Ting-Yeh Chen,Jacob R. Breese,Lisa M. Hall,Joel A. Paulson READ MORE > Nonadiabatic ImF instanton rate theory Rhiannon A. Zarotiadis,Jeremy O. Richardson READ MORE > Many roads to the seam: How conformational flexibility drives nonadiabatic relaxation in a prototypical tetrapyrrolic chromophore Kaiyi Tong,Eleftherios Mainas,Elisa Pieri READ MORE > On the importance of numerical integration details for homogeneous flow simulation Stephen Sanderson,Debra J. Searles READ MORE > Regional chemical potential analysis for material surfaces Masahiro Fukuda,Masato Senami,Yoshiaki Sugimoto,Taisuke Ozaki READ MORE > A microscopic understanding of the magnetism in Fe3GeTe2 with mono-atomic vacancies Shaoxi Duan,Jingmin Liao,Shuangzan Lu,Hongxing Li,Wei-Bing Zhang READ MORE > State-to-state collision integrals and transport coefficients in oxygen mixtures Y. Yun,Q. Hong,E. Kustova READ MORE > Accelerating global search of gold–silver clusters using equivariant graph neural network Beiran Du,Linwei Sai,Li Fu,Jijun Zhao READ MORE > Ground and low-lying excited state potential energy surfaces of diiodomethane in four dimensions Yijue Ding READ MORE > Capillary fluctuation method applied to moving solid–liquid interfaces: Temperature dependence of interfacial properties in pure aluminum Kaisei Urashima,Yasushi Shibuta,Munekazu Ohno READ MORE > Branching ratios and mechanisms of the reactions of Ar+ with CH4 and C2H4 at cryogenic temperatures Elliot Ogden,Rafael Alejandro Jara-Toro,Sándor Demes,Ahmad Mortada,Baptiste Joalland,François Lique,Abdessamad Benidar,Sophie Carles,Ludovic Biennier READ MORE > Revealing the microhydration mechanisms of α-hydroxy carboxylic acids: Identification of large-amplitude torsional and librational motion M. Øie Bischoff,L. Bigom-Eriksen,D. Mihrin,R. Wugt Larsen READ MORE > Ultrafast radiation chemistry of glycine in aqueous solution Mathilde Goullieux,Anthony Ferté,Ana Martinez Gutierrez,Ludger Inhester,Robin Santra READ MORE > Thermodynamics of hard-sphere plus square-well trimer fluids. A small mystery Fernando del Río,Eduardo Cerón-García,Luis D. Vargas,Gustavo A. Chapela,Orlando Guzmán READ MORE > Quantum dynamics study of photodissociation in phenol–water clusters Barry P. Mant,Thierry Tran,Sandra Gómez,Léon L. E. Cigrang,Graham A. Worth READ MORE > Overcoming fading in passive dosimetry: A combined persistent-luminescence and residual-thermoluminescence method J. M. Kalita,Manash Kalita,M. L. Chithambo 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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