Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  November 2025 Topic Alert ALL ARTICLES > Machine learning intermolecular electronic couplings: Opportunities and challenges Chun-I Wang,Aidan C. Lindsay,Nicholas E. Jackson READ MORE > Magnetic transport due to a translationally invariant potential obstacle Pavel Exner,David Spitzkopf READ MORE > Transition in the scaling laws of droplet-impact contact time Zhi-Hui Cai (蔡志辉),蔡志辉,Yi-Feng Wang (王一峰),王一峰,Shao-Fei Zheng (郑少飞),郑少飞,Cong-Liang Huang (黄丛亮),黄丛亮,Yan-Ru Yang (杨燕茹),杨燕茹,Bo Gao (高波),高波,Xiao-Dong Wang (王晓东),王晓东 READ MORE > A novel nanoparticle-enhanced magnetic fluid for low-temperature sealing application Xiao Liu (刘霄),刘霄,Weida Wang (王伟达),王伟达,Honglei Wang (王洪磊),王洪磊,Aisheng Song (宋爱生),宋爱生 READ MORE > Electrical wave propagation in memristive cardiac tissue under electric field Chunni Wang,Zixuan Zhang,Zhao Lei,Jun Ma READ MORE > Effect of non-uniform surface wettability on dynamics of a slender axisymmetric body during oblique water entry Jinyu Li (李金煜),李金煜,Jie Wu (吴杰),吴杰,Meixuan Li (李美萱),李美萱 READ MORE > Experimental study on the motion behavior of multi-sized bubbles in a continuous casting mold Ning Wang (王宁),王宁,Zhongqiu Liu (刘中秋),刘中秋,Yuze Wei (魏禹泽),魏禹泽,Tian-ao Jiang (姜天傲),姜天傲,Yuchao Yao (姚毓超),姚毓超,Shaodan Li (李少丹),李少丹,Baokuan Li (李宝宽),李宝宽 READ MORE > Shear viscosity of two-dimensional dusty plasma trapped in a parabolic electrostatic potential S. Z. Wei,W. Kong,F. Yang,S. F. Liu READ MORE > A high-flux and high-efficiency setup for magneto-infrared spectroscopy Zeping Shi,Wenbin Wu,Zhiwei Zhang,Yuhan Du,Chenyao Xu,Guangyi Wang,Mingsen Zhou,Congming Hao,Xianghao Meng,Xiangyu Jiang,Chunhui Pan,Wei Lu,Hao Shen,Haifeng Pan,Zhenrong Sun,Junhao Chu,Xiang Yuan READ MORE > Injection of a cyclopentane jet into a dense nitrogen environment by molecular dynamics Bertalan Polgar,Simon Homes,Jadran Vrabec READ MORE > Electrical resonances and power transfer mechanisms for time-varying circuits and systems Arkaprovo Das,Douglas H. Werner READ MORE > Study on real-time photoluminescence intensity change of InyGa1−yAs1−xNx alloys by CW-laser irradiation Zamil Sultan,Shuhei Yagi,Kengo Takamiya,Hiroyuki Yaguchi READ MORE > Finite element analysis of multi-level leaf spring systems combined with an MRE-based isolator Van Tuan Le,Xuan Bao Nguyen,Hoa Thi Truong,Minh Tien Nguyen,Van Van Luong READ MORE > Molecular dynamics simulations of interfacial nanomechanics in Al/Ni structures: Adhesion, friction, and tension Olanrewaju Aluko,Yasser Aboelkassem READ MORE > Phase-resolved wave prediction from radar observations based on a multi-scale Fourier neural operator Yaokun Zheng (郑尧坤),郑尧坤,Alistair G. L. Borthwick,Zhiliang Lin (林志良),林志良 READ MORE > An asymptotic solution of wave interaction with a spatially varying elastic plate Akshita Aggarwal (अक्षिता अग्रवाल),अक्षिता अग्रवाल,Koushik Kanti Barman (কৌশিক কান্তি বর্মন),কৌশিক কান্তি বর্মন,Subash Chandra Martha (सुबाष चंद्र मार्था),सुबाष चंद्र मार्था,Chia-Cheng Tsai (蔡加正),蔡加正 READ MORE > First-principles open quantum dynamics for solids based on density-matrix formalism Jacopo Simoni,Gabriele Riva,Yuan Ping READ MORE > Hydrodynamics in semidilute polyelectrolyte solutions and complex coacervates Shensheng Chen,Zhen-Gang Wang READ MORE > Stable direct dynamics with quantum potential: Lorentzian trajectory basis function is all you need Alexey V. Akimov READ MORE > A Python tutorial for 3DRISM solvation calculations of chemical and biological molecules Peter C. Swanson,Siqin Cao,Xuhui Huang READ MORE > Third-order nonlinear optical coefficients (n2, β, χ3) determined by Z-scan for MgSO4-doped 4-methoxy–4′-nitrostilbene hybrid crystal: Structural, spectroscopic, and photonic properties G. Sangeetha,S. Ramalingam READ MORE > A unified diagrammatic formulation of single-reference and multi-reference random phase approximations: The particle–hole and particle–particle channels Yuqi Wang,Wei-Hai Fang,Zhendong Li READ MORE > A multistate Landau–Zener surface hopping model for nonadiabatic dynamics of molecular scattering from metal surfaces Zhizhou Chen,Gang Meng,Bin Jiang READ MORE > Promising perovskite materials with robust piezoelectricity and dielectric constants: CaSnO3/BaTiO3 multilayered superlattices Xin Wang,Jucai Yang,Erjun Zhao,Ting Li,Zhenzhu Cao READ MORE > Qubit encodings for lattices of dipolar planar rotors Muhammad Shaeer Moeed,James Brown,Alexander Ibrahim,Estêvão V. B. de Oliveira,Pierre-Nicholas Roy READ MORE > Valence-state-dependent defect engineering in Mn-doped PbTiO3 ceramics: Enhancing electromechanical properties through tetragonal distortion and defect dipoles Haojie Yue,Yongsheng Li,Abdelhadi Kassiba,Chul-Hong Park,Liaoying Zheng,Guorong Li READ MORE > A charge-density machine-learning workflow for computing the infrared spectrum of molecules S. Hazra,U. Patil,S. Sanvito READ MORE > Block tensor decomposition: A dual-grid scheme with a formal O(N3) scale for THC decomposition of molecular systems Yueyang Zhang,Xuewei Xiong,Wei Wu,Peifeng Su READ MORE > Dissecting exciton-polariton transport in organic molecular crystals: Emerging conductivity assisted by intermolecular vibrational coupling Guangming Liu,Hsing-Ta Chen READ MORE > 2D-block geminals: Guidelines to choose effective excitations Patrick Cassam-Chenaï,Louis Jourdan READ MORE > Improvement of the density fitting approach for the Gaussian electrostatic model via the use of the discrete Picard condition in Tychonov regularization Arkanil Roy,G. Andrés Cisneros READ MORE > On the electronic path integral normal modes of the Meyer–Miller–Stock–Thoss representation of nonadiabatic dynamics Lauren E. Cook,Timothy J. H. Hele READ MORE > Accelerating energy minimization process in charged polymer–biomolecular systems: An enhanced nonlinear conjugate gradient method Hao Lin,Yang Yu,Enlong Shang,Shuyang Dai READ MORE > Virial equation of state of hard hyperspheroids Markus Kulossa,Joachim Wagner READ MORE > Automated bias potential optimization via position and variance control in umbrella sampling Yuki Mitsuta,Toshio Asada READ MORE > symmetry in nonlinear time-dependent electronic structure theories Filipp Furche,Guo P. Chen READ MORE > Voltage-dependent surface IR spectra of water at gold electrodes from machine-learned ab initio dipoles Zachary K. Goldsmith,Marcos F. Calegari Andrade,Annabella Selloni READ MORE > Engineering Berry curvature dipole and nonlinear Hall currents in CdTe monolayers for emerging memory applications Fathima I. S.,Shivam Sharma,Abir De Sarkar READ MORE > Intrinsic dimensionality of molecular properties Ali Banjafar,Guido Falk von Rudorff READ MORE > The reaction NH2 + CH2O: Kinetic measurements and computational studies Yide Gao,Paul Marshall READ MORE > Deep reinforcement learning for AgPd-based multimetallic nanoclusters: Accelerating global minimum discovery in high-entropy alloy systems Malik Ahmed Mubeen,Fuyi Chen READ MORE > Ground state quantum chemistry, excited state dynamics, and time-resolved x-ray absorption spectroscopy of substituted thiophenols Nicolas Jahn,Evgenii Titov,Peter Saalfrank READ MORE > Experimental and molecular dynamics simulation study on thermal rectification in multilayer PtSe2 Haibo Zhao,Xiao Yang,Yanan Shen,Chunyang Wang,Haisheng Chen,Ting Zhang,Xinghua Zheng READ MORE > Machine learning-enabled prediction of nonequilibrium reaction dynamics: A mixed Gaussian process regression–neural network framework for O + O2 state-to-state dissociation kinetics Shasha Yun,Jiawei Yang,Jun Li READ MORE > Intrinsic quantum anomalous Hall effect and layer-dependent topological state in two-dimensional single-atom-thick honeycomb-Kagome Ta2N6C3 Hairui Bao,Qirui Yu,Zheng Zhang,Yange Peng,Wenhu Liao READ MORE > Investigating the ultraviolet photodissociation of bromocyclopropane with ultrafast electron diffraction Jackson Lederer,J. Pedro F. Nunes,Conor D. Rankine,Andrew R. Attar,Kareem Hegazy,Fuhao Ji,Cuong Le,Ming-Fu Lin,Yusong Liu,Duan Luo,Andrew J. Orr-Ewing,Sajib Kumar Saha,Xiaozhe Shen,Xijie Wang,Matthew Ware,Stephen P. Weathersby,Kyle J. Wilkin,Thomas J. A. Wolf,Yanwei Xiong,Jie Yang,Martin Centurion READ MORE > The Widom line in two- and three-dimensional fluids: Similarities and differences Yu. D. Fomin,E. N. Tsiok,V. N. Ryzhov READ MORE > Crossover between solid-like and liquid-like behavior in supercooled liquids X. R. Tian,D. M. Zhang,B. Zhang,D. Y. Sun,X. G. Gong READ MORE > Relationship between structure and dynamics of an icosahedral quasicrystal using unsupervised machine learning Edwin A. Bedolla-Montiel,Susana Marín-Aguilar,Marjolein Dijkstra READ MORE > How does hydrofluoroether affect the liquid structure, transport properties, and electrochemistry of localized high-concentration electrolytes? Kousuke Takeshita,Ryoichi Tatara,Seiji Tsuzuki,Masashi Ishikawa,Kaoru Dokko 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. 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