Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  October 2025 Topic Alert ALL ARTICLES > Quantum description of the asymmetric top using average and relative coordinates in an operator-based formalism E. Toprak,Dominika Zgid,J. K. Freericks READ MORE > What is the maximum radius of cold planets? David Garfinkle,Alberto G. Rojo READ MORE > Should it really be that hard to model the chirality induced spin selectivity effect? Jonas Fransson READ MORE > Spin-dependent excited-state calculations in plane wave linear-response time-dependent density functional theory: Implementation and benchmarking Xinhui Cui,Lingyun Wan,Jie Liu,Jinlong Yang,Wei Hu READ MORE > QuGStep: Refining step size selection in gradient estimation for variational quantum algorithms Senwei Liang,Linghua Zhu,Xiaosong Li,Chao Yang READ MORE > Active deep kernel learning of molecular properties from structural embeddings Ayana Ghosh,Maxim Ziatdinov,Sergei V. Kalinin READ MORE > Demonstration of AlGaAs/GeSn p-i-n diodes Yang Liu,Yiran Li,Sudip Acharya,Jie Zhou,Jiarui Gong,Qingxiao Wang,Alireza Abrand,Yi Lu,Daniel Vincent,Samuel Haessly,TienKhee Ng,Parsian K. Mohseni,Boon S. Ooi,Shui-Qing Yu,Zhenqiang Ma READ MORE > Anharmonic phonons in the high-temperature phase of KNiCl3 M. J. Gutmann,Kang Wang,Sun-Woo Kim,Bartomeu Monserrat,G. L. Pascut READ MORE > Kinetic effects of inverse bremsstrahlung absorption in the low-field limit S. T. Zhang,Qing Wang,D. J. Liu,R. J. Cheng,X. X. Li,S. Y. Lv,Z. M. Huang,Z. J. Chen,Z. Y. Xu,Qiang Wang,Z. J. Liu,L. H. Cao,C. Y. Zheng READ MORE > Research on component design strategy and anti-oxidation performance of high entropy carbide ultrahigh temperature ceramics Han Lin,Yu Yang,Lingqing Zhao,Ye Chen READ MORE > Controlling the p-type conductivity of α-SnO thin films by potassium doping Sieun Chae,Seungmin Lee,Anna Park,M. K. Indika Senevirathna,Yufan Feng,Venkanna Kanneboina,Viet-Anh Ha,Yaoqiao Hu,Chaojie Du,Matthew Barone,Vladimir Protasenko,Yilin Evan Li,Nikolas Podraza,Kedar Johnson,Debdeep Jena,Huili G. Xing,Xiaoqing Pan,Kyeongjae Cho,Feliciano Giustino,Michael D. Williams,Darrell G. Schlom READ MORE > Linear dispersive decay estimates for the water-wave system with fractional boundary operators Feng Huang,Jiaqi Yang,Meng Yuan READ MORE > Molecular dynamics study of bubble growth in pure water Fengbin Liu,Chong Wang,Zhaoliang Dou,Pengde He,Wenbin Chen READ MORE > Thermal rectifiers based on asymmetric van der Waals heteronanotubes Hang Yu,Lin Deng,Weicheng Fu,Yisen Wang,Liang Huang READ MORE > Shock wave bending around a dusty plasma void Sachin Sharma,Rauoof Wani,Prabhakar Srivastav,Meenakshee Sharma,Sayak Bose,Sanat Tiwari,Abhijit Sen READ MORE > Analysis of entropy wave effects on intrinsic thermoacoustic instabilities Jiayuan Tang (唐嘉元),唐嘉元,Xue Xing (邢雪),邢雪,Yang Liu (刘杨),刘杨,Jingtao Du (杜敬涛),杜敬涛,Qing Wang (王庆),王庆,Jingzhen Chen (陈京圳),陈京圳 READ MORE > The Raman spectra and optical properties of ternary layered boride Ti3AlB4, Zr3AlB4, Hf3AlB4: An ab initio study Shengzhao Wang,Jinfan Song,Lanli Chen READ MORE > Evolution of magnetic and electrical behavior in Mg-doped MnCr2O4: A combined experimental and theoretical study Deepak Kumar Yadav,S. Ravi READ MORE > The thermoelectric transport properties in strongly correlated single quantum dot with splitting spin Yuan Liao,YongXi Cheng,ZhenHua Li,JianHua Wei READ MORE > Steady-state free precession NMR in the presence of heteronuclear couplings and decoupling: More than meets the eye Sundaresan Jayanthi,Zuzana Osifová,Mark Shif,Adonis Lupulescu,Lucio Frydman READ MORE > Faraday rotation in antiferromagnetic silicene Muhammad Irfan Sarwar,Muzamil Shah,Mohsin Raza,Imtiaz Khan,Kashif Sabeeh READ MORE > Probing nuclear quantum effects in HCl clusters with high accuracy machine learning potentials Jing Shen,Zi-Yu Yu,Wenbin Fan,Qi Yu,Shuo Yang,Wei Fang,Dong H. Zhang READ MORE > Mode-specific low barrier tunneling dynamics in the state of formaldehyde: The ν1 fundamental and ν4 + ν5 combination levels Maayan Cohen,Nadav Genossar-Dan,P. Bryan Changala,Joshua H. Baraban READ MORE > Autobiography of Louis E. Brus Louis E. Brus READ MORE > Learning the bulk and interfacial physics of liquid–liquid phase separation with neural density functionals Silas Robitschko,Florian Sammüller,Matthias Schmidt,Robert Evans READ MORE > Hierarchical dynamics of hydronium ions in polymer electrolyte membranes revealed by all-atom molecular dynamics simulations Taketoshi Kitagawa,Yusuke Yasuda,Tetsuro Nagai,Kazushi Fujimoto READ MORE > Unphysical solutions in coupled-cluster-based random phase approximation and how to avoid them Ruiheng Song,Xiliang Gong,Hong-Zhou Ye READ MORE > Controllable synthesis of wafer-scale two-dimensional PdTe2/PdSe2 vertical heterostructure with broadband nonlinear optical response Meiqi Zhou,Yulong Hao,Meiqing Zeng,Huan Zhou,Jie Zhou,Aolin Peng,Yuehua Wei,Lili Miao,Guolin Hao READ MORE > Strain-engineered tunable negative Poisson's ratio and anisotropic mechanics in tellurene Defa Liu,Shihao He,Hongxuan Ma READ MORE > Stable localized excitons at room temperature via exciton–plasmon coupling in monolayer WSe2 Junying Chen,Xing Xie,Shaofei Li,Zongwen Liu,Jian-Tao Wang,Jun He,Yanping Liu READ MORE > Strain tuned spin excitations in Janus Cr2I3Cl3 monolayer Ken Chen,Shiqi Shao,Xinlong Yang,Haodong Yu,Wenjing Li,Jize Zhao,Fawei Zheng READ MORE > Spin–orbit fields induced by topological insulator in (Ga,Mn)As/Bi2Te3 heterostructures Taehee Lee,Apu K. Jana,Sanghoon Lee,Xinyu Liu,Jacek K. Furdyna READ MORE > First-principles prediction of quantum anomalous Hall effect in the O-functionalized TiVC MXene Yi Ding,Yanli Wang READ MORE > Self-powered 2D PbI2 Schottky photodetector for encrypted optical communication Huiru Sun,Wenzhe Dong,Zibin Huang,Sheng-Yu Chen,Yuan Pan,Longxing Su,Hongyu Chen READ MORE > High-photosensitivity optoelectronic synaptic transistors based on triple-cation perovskite for neuromorphic vision system Lu Chen,Ting Zhang,Qien Xu,Jian Li,Yuhan Zhang,Zhi David Chen,Shibin Li READ MORE > Active spin state-derived descriptor for hydrogen evolution activity in 2D transition metal dichalcogenides Yu Tan,Lei Li,Zi-Xuan Yang,Tao Huang,Qiao-Ling Wang,Tao Zhang,Jing-Chun Luo,Gui-Fang Huang,Wangyu Hu,Wei-Qing Huang READ MORE > Origin of ferromagnetism in Mn and Cr co-doped CdTe thin films: An experimental and theoretical study Pujarani Parida,Jayashree Patra,Vijay Raj Singh,Rijul Roychowdhury,Satyaban Bhunia,Basit Iqbal,Kingshuk Sarkar,Asokan Kandasami,Virendra Kumar Verma READ MORE > Role of Ta buffer layer in thickness-dependent Gilbert damping of sputtered FeAl thin films Sunayana Bhardwaj,Prashant Kumar,Ram Krishna Ghosh,Bijoy K. Kuanr READ MORE > Alchemical diastereomers from antisymmetric alchemical perturbations O. Anatole von Lilienfeld,Giorgio Domenichini READ MORE > Coupling all-electron full-potential density functional theory with grid-based continuum embeddings Jakob Filser,Edan Bainglass,Karsten Reuter,Oliviero Andreussi READ MORE > When dephasing fails: Thermodynamic consequences of decoherence models in quantum transport E. Erdogan,J. P. Bergfield READ MORE > Dual-sensitization mechanism in Pd–SnSe2/SnO2 heterostructures for humidity-resistant NO2 sensing at room temperature Yilin Chen,Wenyang Zheng,Xiao Chang,Xianghong Liu,Jun Zhang READ MORE > From DFT to compact non-local model: Accurate and efficient Hückel-based simulation of molecular electronic devices N. M. Shubin,M. N. Zhuravlev,Yu. A. Uspenskii,A. V. Emelianov,A. A. Gorbatsevich READ MORE > Quantitative structure–spectrum relationship in uranyl complexes: Density functional theory and Raman insights into sodium ions-modulated coordination evolution Ruiqi Xu,Zhiming Du,Chenxi Wan,Yu Zhu,Hongbo Jing,Baiqiang Liu,Shiheng Chen,Zhigang Wang READ MORE > When does a nanoparticle become a cluster? Sankhadeep Bose,Andrea Floris,Mangaiyarkarasi Rajendiran,Bruno D'Aguanno READ MORE > All you need is water: Converging ligand binding simulations with hydration collective variables Marc Schulze,Tetiana Khakhula,Nicola Piasentin,Simone Aureli,Valerio Rizzi,Francesco Luigi Gervasio READ MORE > Density dependent embedding potentials for piecewise exact densities Tomasz A. Wesolowski READ MORE > A kinetic model to simulate charge flow through an electro-chemical half-cell Diego Veloza-Diaz,Friederike Schmid,Robinson Cortes-Huerto,Pietro Ballone,Nancy C. Forero-Martinez READ MORE > Representing spherical tensors with scalar-based machine-learning models M. Domina,F. Bigi,P. Pegolo,M. Ceriotti READ MORE > Efficient evaluation of spin–orbit couplings in single-molecule magnets using DMRG within the DMET framework Xinyu Sun,Haibo Ma 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