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 > Newton and Hooke on the Nature of Light and Scientific Knowledge Scott W. Bonham READ MORE > Investigating Resonance in Paper Pipes and a Flameless Rubens Tube with a Smartphone Praveen Pathak,Mamatha Ramanjineyulu Maddur,Arnab Bhattacharya READ MORE > Common principles behind rainbows and boat wakes Eduardo A. Jagla,Alberto G. Rojo READ MORE > Scattering from the charge radius of a neutral particle Max Ketterer,David C. Latimer READ MORE > The resonance phenomena of second sound due to the vibrations of a quartz tuning fork in a superfluid solution of 3He in 4He V. K. Chagovets,V. Е. Syvokon,S. S. Sokolov READ MORE > Localized atomic vibrations caused by point impurity in long chains of noble gas atoms adsorbed in outer grooves of carbon nanotube bundle E. V. Manzhelii,S. B. Feodosyev READ MORE > Magnetic properties of iron monosilicide FeSi: Pressure effects G. E. Grechnev,A. A. Lyogenkaya,A. V. Fedorchenko,A. S. Panfilov READ MORE > Impact of dielectric environment and pressure on the ionization potential, electron affinity, and surface plasmon resonance of metal cluster V. V. Pogosov READ MORE > Longitudinal Josephson effect in systems with pairing of spatially separated electrons and holes S. I. Shevchenko,O. M. Konstantynov READ MORE > Structural, electronic, and vibrational properties of proustite Ag3AsS3: A first-principles study within DFT-D and DFT-D + U methods T. Babuka,O. O. Gomonnai,A. V. Gomonnai READ MORE > Binding of native DNA to MoS2 nanoflakes: The role of defects and edge atoms of MoS2 nanostructures in their biofunctionalization A. Glamazda,E. Usenko,A. Svidzerska,V. Valeev,I. Voloshin,A. Laguta,S. Petrushenko,S. Stepanian,L. Adamowicz,V. Karachevtsev READ MORE > Pharmacophore-based virtual screening and molecular docking of secondary metabolites of Aspergillus spp. to identify Mycobacterium tuberculosis shikimate kinase inhibitor Titin Ariyani,Mohamad Sadikin,Erwahyuni Endang Prabandari READ MORE > Linear-response quantum-electrodynamical density functional theory based on two-component X2C Hamiltonians Lukas Konecny,Valeriia P. Kosheleva,Michael Ruggenthaler,Michal Repisky,Angel Rubio READ MORE > Electronic frictional effects near metal surfaces with strong correlations Yunhao Liu,Wenjie Dou READ MORE > Two-photon absorption with spin–orbit coupling: Methodology and application to fac-Ir(ppy)3 Tse-Min Chiang,Sajal Kumar Giri,George C. Schatz READ MORE > Density functionality theory based study of phenol sensing by gold functionalized CNT P. Sri Nagini,Aniruddh Bahadur Yadav READ MORE > Atomistic simulations of oxide–water interfaces using machine learning potentials Jan Elsner,K. Nikolas Lausch,Jörg Behler READ MORE > Density functional theory study of organic hydrate crystals with increased piezoelectric polarization Geetu Kumari,Shubham Vishnoi,Sarah Guerin READ MORE > Revisiting BPW34 photodiodes as proton dosimeters Cher Ming Tan,Vishal Srivaths,Rajarshi Sarkar,Debraj Banerjee,I-Chun Cho,Tsi-Chian Chao READ MORE > Asymmetric resonant ferroelectric tunnel junctions for simultaneous high tunnel electroresistance and low resistance-area product Balram Khattar,Adarsh Tripathi,Manmohan Brahma,Abhishek Sharma READ MORE > SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2 Florian Meurer,Florian Kleemiss,Birgit Hischa,Daniel Brüx,Ann-Cathrin Koch,Michael Bodensteiner READ MORE > Thermoelectric and optical properties of quaternary Heusler alloy RuZrTiAl Kaushik Jayaraman,N. Saikrishna,Muralikrishna Molli READ MORE > Insilico molecular docking and characterization of drug carrier polyurethane polymer for coronary stent J. V. Chopade,D. P. Hujare READ MORE > On supersaturated hydrogen in water: Emphasis on homogeneous nucleation and stability of bulk nanobubbles Shiduo Wang (王士铎),王士铎,Xingkang Huang (黄兴康),黄兴康,Xingqian Mao (毛兴谦),毛兴谦,Haiqiao Wei (卫海桥),卫海桥,Gequn Shu (舒歌群),舒歌群,Jiaying Pan (潘家营),潘家营 READ MORE > Electrostatic supersolitons, flat-top solitons, and double layers in a warm multicomponent plasma with two-temperature electrons Jaisingh Baghel,Kuldeep Singh,Kishan Kumar READ MORE > Microscopic mechanism of enhanced thermal conductivity of hybrid nanofluids Liang Zhang,Hongfa Liu,Taiyan Lu,Hairui Wang,Yilin Kong,Hedong Xing,Xinyue Yao READ MORE > Stability mechanism of oil-swollen surfactant micelles: Insights from surfactant escape free energy Boyao Wen (温伯尧),温伯尧,Zhiwei Fu (傅志伟),傅志伟,Dongsheng Li (李东晟),李东晟,Zhengyuan Luo (骆政园),骆政园,Bofeng Bai (白博峰),白博峰 READ MORE > Electron collision calculations on the BH+ molecular ion for edge plasma applications Nilanjan Mukherjee,Abhijit Bhattacharyya,Kalyan Chakrabarti READ MORE > Quantum chaos in non-Markovian open quantum systems: Interferometric OTOC, Loschmidt echo, and commutator operator norm Baibhab Bose,Devvrat Tiwari,Subhashish Banerjee READ MORE > Mean force emission theory for classical bremsstrahlung in electron–ion plasmas J. P. Kinney,H. J. LeFevre,C. C. Kuranz,S. D. Baalrud READ MORE > A lattice Boltzmann study on CO2 displacement and storage in shale oil porous media considering multiple microscopic interaction mechanisms Jinbao Liu,Linsong Cheng,Pin Jia,Jianchao Cai READ MORE > The effect of biaxial strain on the thermoelectric properties of two-dimensional layered MoSe2 Chengjiang Wang,Pengdi Zhang,Yasha Li,Feiyang Xie,Xiangjia Liu,Xuze Wang READ MORE > Effect of electron cooling on the femtosecond laser induced electron-lattice dynamics in quartz: A RT-TDDFT calculation Nan Wang,Qiuling Zhao,Xia Wang,Lei Wang READ MORE > Differential cross section analysis for electron–hydrogen molecule collisions across various energies Ahlam Yassir,Aqeel Hussain,Ahmed Abdullah,Falhy Ali READ MORE > Machine learning accelerates Raman computations from molecular dynamics for materials science David A. Egger,Manuel Grumet,Tomáš Bučko READ MORE > First–principles study on embrittlement behavior of gadolinium-doped nickel grain boundaries Fei-Fei Zhang,A-Li Wen,Bo-Yuan Ning,Dong-Bo Xiong,Xue Hai,Chun-Yan Zou,Jin-Gen Chen,Ping Huai,Cui-Lan Ren READ MORE > A computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency João V. M. Pimentel,Vladimir A. Mandelshtam READ MORE > A new form of particle number conserving fermionic coherent states for electronic structure theory and electron dynamics Dmitrii V. Shalashilin,Dmitry V. Makhov READ MORE > Optical dichroism, valley polarization, and noncollinear spin currents in monolayer altermagnetic Ca(CoN)2 Jin-Yang Li,An-Dong Fan,Si Li,Wen-Li Yang READ MORE > Ultralow lattice thermal conductivity and glass-like thermal transport induced by double stacking faults in monolayer MS2 (M = Mo, W) Haoran Wei,Weiwei Xu,Xin Jin,Xianyong Ding,Li Shi,Yuanhao Duan,Xiaoliang Xiao,Jing Fan,Rui Wang,Xiaozhi Wu READ MORE > Magnetic exchange interactions in room-temperature altermagnet KV2Se2O Jibin Li,Wangjiong Li,Yunzhen Hu,Xinhao Guo,Mingyi Chen,Shuwei Li,Xinman Chen,Shuxiang Wu READ MORE > Rashba effect in 2D Janus group-III chalcogenides: Control via atomic-scale structural engineering Ziyu Xing,Qikun Tian,Jinghui Wei,Haipeng Wu,Guangzhao Qin,Zhenzhen Qin READ MORE > Large magnetic Bragg peak enhancement by ultrasound injection on FeTiO3 Shin-ichi Shamoto,Kwangwoo Shin,Mitsuhiro Akatsu,Masaki Imai,Daichi Ueta,Tetsuya R. Yokoo,Yuichi Nemoto,Amer M. A. Hassan,Lieh-Jeng Chang,Jun'ichi Ieda,Jae-Ho Chung READ MORE > Effect of GdIG interfacial layer on the spin pumping in YIG/Pt Wenzhuo Zhuang,Yequan Chen,Wenxuan Sun,Zhongqiang Chen,Xudong Liu,Ruitong Sun,Ruijie Xu,Xu Zhang,Anke Song,Zhihao Li,Xingze Dai,Fusheng Ma,Liang He,Yongbing Xu,Rong Zhang,Xuefeng Wang READ MORE > Submatrix and GPU-accelerated implementation of density matrix tight-binding Abylay Katbashev,Robert Schade,Michael Lass,Marcel Müller,Stefan Grimme,Andreas Hansen,Thomas D. Kühne READ MORE > Magnetic exchange field enhancement of the superconducting density of states in a thin-film d-wave superconductor on a ferromagnetic insulator Sachio Komori,Angelo Di Bernardo,Itsuhiro Kakeya,Mario Cuoco,Jason W. A. Robinson READ MORE > A nonvolatile multistate memory by electric field control of half-metallicity in a noncentrosymmetric FeI2 bilayer coupled with ferroelectric α-In2Se3 Zhijian He,Guoan Ding,Daifeng Zou,Chihou Lei,Shuhong Xie,Yunya Liu READ MORE > Achieving giant tunneling electroresistance ratio of up to % in sliding ferroelectric tunnel junctions based on MoGe2N4 bilayer Ya-Qi Kong,Dong-Yu Wang,Shao-Xian Wang,Ke Xu,Guang-Ping Zhang READ MORE > Plasma etching enabling the fast reconstruction of pre-catalysts into defective metal oxyhydroxides with high spin state and activated lattice oxygen for efficient oxygen evolution Jing Xie,Jingyi Shi,Ying Xu,Shoujie Liu,Luchun Qiu,Li Yang,Ping Yan,Xin-Yao Yu READ MORE > Nonvolatile electrical control of stacking dependence in FePS3/Sc2CO2 van der Waals heterostructure Tianyu Liu,Zhixiong Yang,Aolin Li,Wenzhe Zhou,Fangping Ouyang READ MORE > Follow us on social media   Copyright © 2025 AIP Publishing. 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