Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  July 2025 Topic Alert ALL ARTICLES > Quantum solutions for the delta ring and delta shell Luis F. Castillo-Sánchez,Julio C. Gutiérrez-Vega READ MORE > Formation of kondo lattice state at surface of CeCo2P2 revealed by point-contact spectroscopy Tsubasa Teramoto,Masanobu Shiga,Shujiro Takahashi,Takuya Takahashi,Akihiro Mitsuda,Tatsuya Kawae READ MORE > Anomalous behavior of the temperature dependences of the upper critical fields in Dy1–xErxRh3.8Ru0.2B4 (x = 0, 0.2, 0.4) A. V. Terekhov,A. P. Kazakov,P. M. Fesenko,V. M. Yarovyi,I. V. Zolochevskii,L. O. Ishchenko READ MORE > Spin dimer as a model of a "quantum ferrimagnet" A. A. Zvyagin,G. A. Zvyagina READ MORE > Transport properties of nanoconfined fluids: A review Haoxuan Li,Yuntao Du,Xinyi Ma,Runfeng Zhou,Zhixiang Zhao,Chengzhen Sun READ MORE > The lateral coupling effect in InAs/InGaAsP/InP quantum dash Gaowen Chen,Xiupu Zhang READ MORE > Evaluation of atomic absorption of laser-sustained argon plasma using a diode laser Homme Yamato,Seiichiro Takano,Yoshito Arakaki,Makoto Matsui READ MORE > Fully spin-polarized nodal-chain half-metal in transition metal nitrides An-Dong Fan,Yong-Kun Wang,Si Li READ MORE > Application of parametric equations of motion to study uracil anion Deepak Kumar,Ashish Kumar Gupta READ MORE > Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries Monika Narayan Angwani,Kaustubh Rane READ MORE > A better multi-reference Davidson correction for internally contracted and uncontracted multi-reference configuration interaction calculations David W. Schwenke READ MORE > Ions at electrochemical interfaces: From explicit to implicit molecular solvent descriptions Swetha Nair,Guillaume Jeanmairet,Benjamin Rotenberg READ MORE > Electron–vibrational resonance and optical lineshapes: Complex time-dependent Redfield theory vs vibronic picture Vladimir I. Novoderezhkin READ MORE > Jahn–Teller coupling effects on the lowest energy photoelectron spectrum of adamantane: A theoretical investigation Aishwarya Paul,Tanmoy Mondal READ MORE > Ternary recombination of excited Ar+(2P1/2) ions. II. Internal states of nascent and a novel view on the elementary recombination processes R. Kalus,M. Benhenni,F. X. Gadéa,M. Yousfi READ MORE > Detecting ion pairing in sodium fluoride solutions with dielectric spectroscopy Michael Woodcox,Sarah R. Evans,Aaron M. Hagerstrom,Rebecca A. Bone,Nicholas R. Jungwirth,Spencer Mattes,Avik Mahata,Nathan D. Orloff,Chris Muzny,James C. Booth,Kathleen A. Schwarz,Angela C. Stelson READ MORE > Site-selective reactivity modulation with intact reaction dynamics in H2 dissociation on single-atom alloy Au1/Ag(111) surface: Six dimensional quantum insights Kaixin Meng,Haiming Huang,Tianhui Liu READ MORE > Structural prediction and surface-induced short-range order in HfNbTaZr high-entropy alloy nanoparticles Krishna Queirolo,Alejandro Varas,Max Ramírez,Javier Rojas-Nunez,José Rogan,Felipe Valencia READ MORE > Reaction dynamics for the NH3+ + H2 → NH4+ + H reaction on a full-dimensional accurate potential energy surface Yongfa Zhu,Yanping Qi,Leilei Ping,Xiaoyin Xie READ MORE > Magnetic interactions between nanoscale domains in liquids Mohammadhasan Dinpajooh,Giovanna Ricchiuti,Andrew J. Ritchhart,Tao E. Li,Elias Nakouzi,Sebastian T. Mergelsberg,Venkateshkumar Prabhakaran,Jaehun Chun,Maria L. Sushko READ MORE > Extension of a hydrate model for structure H applied to multiparameter equations of state Felix Fiedler,Václav Vinš,Lan Nguyen Nhat,Andreas Jäger,Roland Span READ MORE > Synthesis, crystal structure, and physical properties of ThRuSn with a distorted kagome structure Tao Jia,Yusen Xiao,Hao Ni,Zhiwei Wen,Yong Li,Yajing Cui,Shulong Li,Yong Zhao,Yongliang Chen READ MORE > Are nonequilibrium effects relevant for chiral molecule discrimination? Federico Ravera,Leonardo Medrano Sandonas,Rafael Gutierrez,Mariagrazia Graziano,Gianaurelio Cuniberti READ MORE > Shock wave energy absorption via structural phase transition and bond breakage in metal–organic frameworks Kiettipong Banlusan READ MORE > Accelerating the exploration of material space for hydride double perovskite superconductors under ambient pressure through machine learning Jiajun Jiang,Yamin Xue,Zehui Xiong,Shunwei Yao,Zebang Cheng,Wenjing Hu,Duoduo Zhang,Guoliang Zhang,Renjie Zhu,Liliang Zha,Ziqiu Wang,Lin Peng,Tingting Shi,Yufeng Zhang,Jing Chen,Xiaolin Liu,Jia Lin READ MORE > Distal residues contribute to enzymatic catalysis in human phosphoglucose isomerase through modulation of dynamics and electrostatics Masoud Keramati,Lydia A. Ruffner,Shanadeen C. Begay,Penny J. Beuning,Mary Jo Ondrechen READ MORE > Revisiting the stability, mechanical, and thermal properties of Au–Ni brazing filler metal alloys at finite temperatures via first-principles calculations Hongfei Sun,Wei Yu,Ping Song,Yang Lin,Haijun Wu,Yan Wei,Xing-Jun Liu,Jing Feng,Xiaoyu Chong READ MORE > Formation of defects in garnet-type solid-state electrolyte Li7La3Zr2O12 Trivanni Yadav,Sanwu Wang READ MORE > Effect of four-phonon scattering on strain-dependent thermal and thermoelectric transport of ferroelectric α-In2Se3 monolayer Weinan Zheng,Qi Chen,Qiuyun Wang,Anmin Chen READ MORE > Comment on "Observations and analysis with the spline-based Rydberg–Klein–Rees approach for the state of Rb2" [J. Chem. Phys. 144, 024308 (2016)] W. Jastrzebski,P. Kowalczyk READ MORE > TTLL4 mediates the PI3K/AKT/MDM2 pathway to promote hepatocellular carcinoma progression and predict patient prognosis Zeping He,Desheng Chen,Lei Li,Shanbao Li,Fangbin Song,Jinfeng Cai,Xueyan Guo,Yaohao Luo,Xinshuai Wang,Zeping Chen,Junming Xu READ MORE > Chemical applications of variational quantum eigenvalue-based quantum algorithms: Perspective and survey Dominic Alfonso,Yueh-Lin Lee,Hari P. Paudel,Yuhua Duan READ MORE > Orbital hybridization and magnetic moment enhancement driven by charge density waves in kagome FeGe Shulun Han,Linyang Li,Chi Sin Tang,Qi Wang,Lingfeng Zhang,Caozheng Diao,Mingwen Zhao,Shuo Sun,Lijun Tian,Mark B. H. Breese,Chuanbing Cai,Milorad V. Milošević,Yanpeng Qi,Andrew T. S. Wee,Xinmao Yin READ MORE > Evaluation of electrical characteristics through band alignment and defect analysis of ultrathin Pt/ZrO2–Al2O3–ZrO2/TiN DRAM metal–insulator–metal capacitors Suwan Lee,Junmo Kim,Beomho Won,Jiyeong Park,Ashshi Kumar,Jiye Baek,Jin Su Lee,Chang-Hwa Jung,Hanjin Lim,Hyungtak Seo READ MORE > Photoelectron spectroscopy study of Pu thin films on Si Ladislav Havela,Thomas Gouder READ MORE > The study of nonlinear optical behavior of gold, silver nanoparticles and their combinations synthesized by pulsed laser ablation in liquid Md Rumon Shahrier,Sabah M. Mohammad,Mundzir Abdullah,Shireen Mohammed Abed,Abubakar A. Sifawa,Mohd Syamsul READ MORE > Fluid–structure interaction effects on attitude stability of an inflatable aerodecelerator Yosuke Fujita (藤田耀介),藤田耀介,Sanjoy Kumar Saha (サハサンジョイクマー),サハサンジョイクマー,Yusuke Takahashi (高橋裕介),高橋裕介,Kazuhiko Yamada (山田和彦),山田和彦 READ MORE > Experimental, simulation, and theoretical studies of nonplanar pinned solitons in a dusty plasma Prasanta Amat,P. Bandyopadhyay,Krishan Kumar,Ajaz Mir,A. Sen READ MORE > Photophysical properties, topology, and Hirshfeld surface analysis of hydroxyurea and its molecular docking with caffeine and lactic acid: A potential drug for sickle cell disease Umer Sherefedin,Abebe Belay,Fekadu Tolessa,Ibrahim kedir,Jeilan Husein,Feyisa Abate,Abdulkadir Gemachu,Kinfe Woldegiorges,Jebel Haji Mahamud,Tesfaye Feyisa,Shallo Fekadu READ MORE > Observation of the effects of ultra-thin Cr and Ti layers on spin–orbit torque and Dzyaloshinskii–Moriya interaction in Co/Ni/Pt system Lin Zhang,Kazuhiko Tokunaga,Yuichiro Kurokawa,Hiromi Yuasa READ MORE > Extending Badger's rule. II. The relationship between energy and vibrational spectra in hydrogen bonds Garrett D. Santis,Sotiris S. Xantheas READ MORE > Quantum dynamics of a two-dimensional model in a microcavity: Polaritonic states of the Hénon–Heiles system F. Calvo,C. Falvo,P. Parneix READ MORE > Electronic band structure modulation in Cs2AgInCl6 single crystals by Bi ion alloying Huacai Yan,Tianxin Bai,Jingwei Dong,Yongfu Liang,Yi Liu,Zhe Sun,Zhongwei Chen READ MORE > Determination of AlP/GaP band offset considering conduction-band non-parabolicity of GaP and change in exciton-binding energies F. Issiki,Y. Yasutake,S. Fukatsu READ MORE > Tacticity-dependent thermal conductivity of single polymer chains Shravan Godse,Manoj Settipalli,Jonathan A. Malen,Alan J. H. McGaughey READ MORE > Efficient spin transmission of Ti spacer for magnetic heterostructures with perpendicular magnetic anisotropy Cuimei Cao,Yaoyuan Wang,Yihan Wang,Long You READ MORE > Frequency-modulation atomic force microscopy observation of 1T-TaS2 in the nearly commensurate charge density wave phase Takahiro Ono,Tomohiro Shigeno,Yuuki Yasui,Masahiro Fukuda,Taisuke Ozaki,Keiji Ueno,Yoshiaki Sugimoto READ MORE > Coexistence of electronic and phononic type-II hourglass Weyl nodal rings in two-dimensional ultralight crystals Xiaoliang Xiao,Zijuan Xie,Ruoning Ji,Weixiang Kong,Zhongjia Chen,Jing Fan,Rui Wang,Xiaozhi Wu READ MORE > VX2 (X = S, Se, Te) monolayers: Intrinsic quantum anomalous Hall insulator with high Curie temperature and large gap Yuqing Mao,Jie Li,Xiaokang Xu,Donghao Guan,Xinghao Chang,Xueke Yu,Yongjun Liu,Lu Qi,Ailei He,Xiuyun Zhang READ MORE > Synergistic crystallization and defect passivation via eco-friendly anti-solvent additives for air-processed high-performance perovskite solar cells Xiangqian Cui,Yanqiang Hu,Yiqiong Zhang,Shuai Xu,Jiapei Xu,Miao Wang,Jing Li,Qiang Huang READ MORE > Follow us on social media   Copyright © 2025 AIP Publishing. 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