Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  May 2025 Topic Alert ALL ARTICLES > Unveiling the effects of Mn doping on magnetic and photoelectric properties of Cs4PbBr6 crystals Jiaqian Sun,Jingteng Ma,Shudi Lu,Keqian Dong,Jing Zhao,Runkang Lin,Kaige Huang,Kong Liu,Shizhong Yue,Zhijie Wang,Zhanwei Shen,Shengchun Qu READ MORE > Superlubric sliding ferroelectricity Zihao Yang,Menghao Wu READ MORE > Effect of reactive ion etching on the photoluminescence intensity of nitrogen-vacancy color centers in microwave plasma chemical vapor deposition diamond films Yuan Liu,Feng Xu,Chenxukun Lou,Yue Yan,Xianqing Shi,Wenxuan Zhao,Wang Ma,Hailong Zhang,Dunwen Zuo READ MORE > Spintronic FitzHugh–Nagumo spiking neuron device for spiking neural networks Aijaz H. Lone,Daniel N. Rahimi,Meng Tang,Divyanshu Divyanshu,Selma Amara,Gianluca Setti READ MORE > Thermal transport in ion-beam-exfoliated β-Ga2O3 nanomembranes Azat Abdullaev,Lyazzat Mukhangaliyeva,Kairolla Sekerbayev,Duarte M. Esteves,Miguel C. Pedro,Luis C. Alves,Katharina Lorenz,Marco Peres,Zhandos Utegulov READ MORE > Analysis of the impact of shafting angle misalignment on the vibration characteristics of centrifugal pumps Yuqin Wang (王玉勤),王玉勤,Jian Luo (罗健),罗健 READ MORE > Model-free Rayleigh weight from x-ray Thomson scattering measurements T. Dornheim,H. M. Bellenbaum,M. Bethkenhagen,S. B. Hansen,M. P. Böhme,T. Döppner,L. B. Fletcher,T. Gawne,D. O. Gericke,S. Hamel,D. Kraus,M. J. MacDonald,Zh. A. Moldabekov,T. R. Preston,R. Redmer,M. Schörner,S. Schwalbe,P. Tolias,J. Vorberger READ MORE > The primary resonance of cylindrical bubbles excited by the square wave Dechao Li (李德超),李德超,Yuning Zhang (张宇宁),张宇宁 READ MORE > Raman spectroscopic features of protective rusts found in world heritage: New development of Albrecht's vibronic theory Shinichi Satoh,Satoshi Takaya READ MORE > Establishment and detection of a new S flow model in the pipe of oil–gas lubrication systems Xiaopeng Xie,Yijun Xiong READ MORE > EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides Young Choon Park,Ajith Perera,Hyunsik Kim,Rodney J. Bartlett READ MORE > Mechanism of nitrous oxide (HONO) formation in D-layer of ionosphere Hiroto Tachikawa READ MORE > Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition M. Mirakhory,A. Majumdar,M. Ihme,A. C. T. van Duin READ MORE > Quantitative relations between nearest-neighbor persistence and slow heterogeneous dynamics in supercooled liquids Katrianna S. Sarkar,Kevin A. Interiano-Alberto,Jack F. Douglas,Robert S. Hoy READ MORE > Understanding pathway complexity in assembly mechanisms of hydrophobic peptides in water: Insights from atomistic simulations via event tracking Argha Chakraborty,Rumela Adhikary,Sangeeta Das,Avisek Das READ MORE > Heterostructure engineering for wurtzite LaN A. J. E. Rowberg,S. Mu,C. G. Van de Walle READ MORE > A compartmentalized model of multiphase chemical kinetics Alexander M. Prophet,Kevin R. Wilson READ MORE > H-BN/Cellulose insulation paper with high thermal conductivity, excellent mechanical strength, and electrical properties: Experimental and molecular dynamics study Zuhao Wang,Xiong Liu,Qian Wang,Ruoyu Li,Yanhe Deng,Chao Tang READ MORE > Ultrafast charge transfer in two-dimensional black phosphorus/SiS van der Waals heterostructure for photoconversion Leyao Wang,Shunfang Li,Lili Zhang READ MORE > HB-CUFIX: Force field for accurate RNA simulations Akshaya Kumar Das,Mark E. Tuckerman,Serdal Kirmizialtin READ MORE > Diffusive dynamics of charge-regulated macro-ion solutions Bin Zheng,Shigeyuki Komura,David Andelman,Rudolf Podgornik READ MORE > Carbon in GaN as a nonradiative recombination center Fangzhou Zhao,Hongyi Guan,Mark E. Turiansky,Chris G. Van de Walle READ MORE > Enhancing spintronic and optoelectronic properties of 2D and quasi-2D CsPbBr3 perovskite via lithium doping Safieh Nazari,Fatemeh Mohammad Dezashibi,Nadia Babaei Bidmeshki READ MORE > Oxygen diffusion in LaInO3 films grown by molecular beam epitaxy Simon Liedtke,Joe Kler,Caitlin Perkampus,Sonja Ambaum,Georg Hoffmann,Oliver Bierwagen,Roger A. De Souza READ MORE > Qubit properties of antisite defects in ZnSe Yifeng Wu,Kelsey J. Mirrielees,Douglas L. Irving READ MORE > High thermoelectric performance of monolayer Janus ZnAXTe ( S, Se) induced by large band degeneracy and low lattice thermal conductivity Haomai Yang,Changhao Ding,Zhifu Duan,Jiang Zeng,Li-Ming Tang,Nannan Luo,Ke-Qiu Chen READ MORE > Anomalously dominating four-phonon scattering in pressure-dependent thermal transport in beryllium oxide Xiaoyan Bi,Xinglei Zhang,J. O. Morales-Ferreiro,Zeyu Liu READ MORE > Anomalous thermal conductivity anisotropy in bulk hexagonal AlN induced by structural phase transition Yue Wang,Anping Liu,Xiaolong Yang,Xiaoyuan Zhou READ MORE > Engineering spin-wave dynamics in magnetic nanowires: The role of morphology and aspect ratio Eduardo Saavedra,Felipe Sarria,Andres Mejias,Alejandro Pereira,Juan Escrig READ MORE > Symmetry breaking induced nonrelativistic spin splitting and spontaneous valley polarization in altermagnetic Ca(CoN)2 bilayer Hui Zeng,Weijie Zhang,Chengyu Qiu,Da-Zhi Ding,Jun Zhao READ MORE > Anharmonic suppression of ultra-narrow graphene nanoribbons confined in carbon nanotubes through host–guest interactions Bingze Wu,Yuxiang Gao,Yaping Zhao,Xuan Li,Kunpeng Tang,Chunguang Zhai,Xianhong Fan,Lei Shi,Mingguang Yao READ MORE > Coexistence of superconductivity and topological phase in kagome metals CsTi3Te3X2 (X = Bi, Sb, Se, Sn): A first-principles investigation Boxun Han,Hong Zhang READ MORE > Machine learning coupled highly sensitive and robust polyvinylidene fluoride thin-film sensor for wearable motion recognition Qiaobang Xiang,Haofeng Qiu,Duo Yang,Wei Xue,Ningbo Liao READ MORE > Mechanism of magnetization enhancement at the Fe/LiF/MgO interface elucidated through the first-principles calculations of the interface structure Takuya Sekikawa,Kazuki Takada,Takeshi Kai,Yoshiaki Ōno READ MORE > Tailoring Pt nanoboxes with Bi atoms and SnO2 adatoms for efficient hydrogen evolution electrocatalysis Xianglong Liu,Shuiping Luo,Zhaojie Tan,Wen Chen,Jing-Li Luo,Long Zhang,Hui Wang READ MORE > Atomistic insight into enhanced ionic conductivity in mixed halide sodium ion conductor Na3YClxBr6−x Tae-Il Ri,Kum-Chol Ri,Il-Jin Kim,Ju-Ryong Hwang,Chol-Jun Yu READ MORE > The time-resolved photoelectron spectrum of trans-azobenzene and its relationship with the photoisomerization mechanism: A surface hopping simulation with determination of Dyson orbitals Davide Macis,Giovanni Granucci,Maurizio Persico READ MORE > Interplay between static and dynamic disorder: Contrasting effects on dark state population inside a cavity Robert F. Catuto,Hsing-Ta Chen READ MORE > On the estimation of center of mass in periodic systems Harry Richardson,Josh Dunn,Andrew R. McCluskey READ MORE > Diffusion and friction from force correlations Henrik Kiefer,Benjamin A. Dalton,Roland R. Netz READ MORE > Excited states of the uniform electron gas Pierre-François Loos READ MORE > Towards understanding the driving forces of the formation of multicomponent compounds: The case of complex oxides Dmitry Y. Novoselov,Dmitry M. Korotin,Mary A. Mazannikova,Vladimir I. Anisimov,Artem R. Oganov READ MORE > Deciphering σ-aromaticity and transition-metal-directed structural evolution in RuSi12−/RuSi12 clusters: Synergistic photoelectron spectroscopy and ab initio insights Sheng-Jie Lu READ MORE > Landau–Zener transitions with spin flipping in chiral structures Bo-Chen Zhou,Ran-Bo Yang,Chun-Yu Cai,Yue-Wen Wang,Zhi-Qing Li,Zi-Wu Wang READ MORE > Rate enhancing role of molybdenum chloride in molten KCl for methane activation Aditya Goyal,Baljit Singh,Horia Metiu,Vishal Agarwal READ MORE > Simulation of mechanical properties of two-dimensional silicon carbide film with stochastically distributed vacancy defects Aihua Ma,Jing Wang READ MORE > Phase diagrams for organic/metal interfaces: Significance of configurational and vibrational energies Christoph Wachter,Anna Werkovits,Oliver T. Hofmann READ MORE > Origins of NpO22+ XAS features: Hydrated compared to isolated NpO22+ Paul S. Bagus,Connie J. Nelin,Michael Trumm,Bianca Schacherl,Tonya Vitova READ MORE > Improved predictions of nonlinear uniaxial tensile stress in polymer melts by accounting for microscopic conformation and entanglement changes Ziwei Liu,Tingyu Xu,Fan Peng,Renkuan Cao,Hao Sun,Yunhan Zhang,Liangbin Li READ MORE > Fast lithium ion diffusion in brownmillerite LixSr2Co2O5 Xin Chen,Xixiang Zhang,Jie-Xiang Yu,Jiadong Zang 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 because you opted in to receive free content alerts from AIP Publishing. Please do not reply to this email, this email address is not monitored. If you no longer wish to receive emails from us then please unsubscribe or amend your settings. For technical assistance with this service, please contact help@aip.org. 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