Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  September 2025 Topic Alert ALL ARTICLES > Non-linear coupling in two non-linear delayed acoustic resonators Jana Reda,Mathias Fink,Fabrice Lemoult READ MORE > AI-driven advances in the design of RTP and TADF luminescent material Yaru Shi,Yiyang Li,Jihang Zhai,Yueqing Zhang,Baochuan Hu,Yu-Cheng Gu,Xinmeng Chen,Lianrui Hu,Xiao He READ MORE > 2024 HP special volume: Advances in high-pressure technology, novel physics and chemistry, and applications to earth and planetary sciences Ho-Kwang Mao,Huiyang Gou,Qingyang Hu,Michel Koenig,Gang Liu,Jin Liu,Lin Wang,Hong Xiao,Wenge Yang,Qiaoshi Zeng,Wenjun Zhu READ MORE > Screening of TiB2-based ternary composites for X-ray transparent heaters in high-pressure and high-temperature experiments Yutian Zhang,Guoliang Niu,Pengfei Tan,Chuanhui Zhu,Huiyang Gou,David Walker,Man-Rong Li READ MORE > Impact of Ni and O vacancies on the electronic properties of NiO: A DFT-based study for optoelectronic applications F. Bermúdez-Mendoza,D. J. Ramos-Ramos,M. Taeño,G. C. Vásquez,D. Maestre,F. Domínguez-Adame,B. Méndez,R. Martínez-Casado,E. Díaz READ MORE > Long-time dynamics of the wave equation with nonlocal weak damping and super-cubic nonlinearity in three-dimensional domains Senlin Yan,Zhijun Tang,Chengkui Zhong READ MORE > Development of a 10.8-eV tabletop femtosecond laser with tunable polarization for high-resolution angle-resolved photoemission spectroscopy Jisong Gao,Qiaoxiao Zhao,Wenbo Liu,Dong Li,Zhicheng Gao,Yudian Zhou,Xuegao Hu,Zhihao Cai,Zhilin Li,Youguo Shi,Peng Cheng,Zhaojun Liu,Lan Chen,Kehui Wu,Zhigang Zhao,Baojie Feng READ MORE > A Mexican hat dance: Clustering in spatially non-exclusive particle systems D. Sabin-Miller,D. M. Abrams READ MORE > DFT-based comparative analysis of elastic, electronic, optical, and dynamic properties of PbS and PbSe crystals Nilufer Yesmin Tanisa,Nilanjana Sarker Nipa,Tanjila Akther Bhuiyan READ MORE > Ultra-sensitive graphene-based toroidal dipole meta-biosensor for trace detection of protein biomarkers in the terahertz band Tongling Wang,Zhenzhen Tian,Ziqi Li,Changshun Wu,Wenjing Zheng,Maosheng Yang,Lanju Liang,Li Wang,Xiuwei Yang,Kuilong Li,Xin Yan,Haiyun Yao,Jia Shi,Jianquan Yao READ MORE > Design and sensitivity analysis of the targeted-docking model for autonomous aerial refueling based on convolutional neural networks Shilong Yin (尹世龙),尹世龙,Fu Chen (陈浮),陈浮,Yanping Song (宋彦萍),宋彦萍,Jianyang Yu (俞建阳),俞建阳,Jiaping Ma (马嘉平),马嘉平 READ MORE > Advances in unveiling water's molecular mysteries Claudia Goy,Gregory Kimmel,Ying Jiang,Chantal Valeriani READ MORE > Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non-covalent interaction energies in the A24 dataset S. Lambie,C. Rickert,D. Usvyat,A. Alavi,D. Kats READ MORE > The strain-stiffening critical exponents in polymer networks and their universality Zibin Zhang,Eran Bouchbinder,Edan Lerner READ MORE > Haven ratio for correlated ion hopping in oxide glasses from NMR spin–lattice relaxation Sabyasachi Sen READ MORE > Hidden ferromagnetic phase and wrinkling-controlled magnetism in freestanding LaCoO3 membranes Zhangzhang Cui,Qiang Deng,Xingcan Zhou,Yechen Wang,Jianlin Wang,Qinwen Lu,Bin Xiang,Jinghua Guo,Yi-De Chuang,Yalin Lu READ MORE > Efficient gate-tunable exciton–trion conversion in atomically thin WSe2 at sub-volt thresholds Shikun Hou,Xing Xie,Shaofei Li,Junying Chen,Jun He,Zongwen Liu,Jian-Tao Wang,Yanping Liu READ MORE > Unraveling carrier lifetime variations in MAPbI3 perovskite from octahedral distortions and spin–orbit coupling effects Jixiang Zhou,Jing Yang,Xueke Yu,Yongfeng Liu,Wei Pei,Si Zhou,Jijun Zhao READ MORE > Phonon-polaritons in Zn1−xMgxTe ( 0.09): A Raman scattering study D. Singh,A. Elmahjoubi,O. Pagès,V. J. B. Torres,C. Gardiennet,G. Kervern,A. Polian,Y. Le Godec,J.-P. Itié,S. Diliberto,S. Michel,P. Franchetti,A. Abouais,K. Strzałkowski READ MORE > Unusual vibron behavior and Clapeyron slope reversal in cold dense nitrogen Binbin Wu,Li Lei,Jingyi Liu,Yu Tao READ MORE > Lattice dynamics of piezoelectric response of 2D Janus Y2Se2IF under strain Qixiang Yin,Qiyi Zhao,Xingan Jiang,Xiaqing Zhang,Yuxiang Zhao,Zun-Yi Deng READ MORE > Non-reciprocal magnonic directional coupler induced by interfacial Dzyaloshinskii–Moriya interaction Shixian Tian,Yiheng Rao,Ligang Xie,Hao Wang,Qi Wang READ MORE > Large tunneling magnetoresistance and perpendicular magnetic anisotropy in magnetic tunneling junction based on spin gapless semiconductor CoFeCrAl Ruijia Xi,Yulin Feng,Kun Zhang,Wei Yang,Haichang Lu,Aoqun Jian,Jiangchao Han,Shengbo Sang,Guoying Gao READ MORE > The magnetocaloric effect of exchange anisotropy David T. Dekadjevi,Jamal Ben Youssef,Souren P. Pogossian,David Spenato,Alexandra Suvorova,André M. Strydom,Aletta R. E. Prinsloo READ MORE > Strain control of magnetism and magnon thermal conductivity in SeCoO3 Yakui Weng,Wei Wang,Nuo Gong,Xiaoyu Zheng,Yongsen Tang,Xin Huang,Zhihong Yang READ MORE > An automated QM/MM average protein electrostatic configuration approach for flavoproteins: APEC-F 2.0 Sarah Elhajj,Jacopo D'Ascenzi,Stephen O. Ajagbe,Yoelvis Orozco-Gonzalez,Massimo Olivucci,Samer Gozem READ MORE > Al3+ doping-induced proton spatial inversion symmetry breaking in two-dimensional vermiculite: Intrinsic polarization and ferroelectric switching Kunhe Yi,Xiaowei Li,Zixun Shi,Xin Liu,Yi Zhou,Guocheng Lv READ MORE > Strain effect on optical properties and quantum weight of monolayer MnBi2X4 (X = Te, Se, S) Nguyen Tuan Hung,Vuong Van Thanh,Mingda Li,Takahiro Shimada READ MORE > Phono-voltaics and optical phonon harvesting in nanoscale Hg1−xCdxTe p–n junctions: Predictions and insights from first-principles DFT + NEGF + STD investigations Ramesh Mamindla,Srijita Chakraborty,Manish K. Niranjan READ MORE > Characteristics of secondary electron emission from metal surface onto gas adsorption Zhaolun Yang,Jing Yang,Xueman Wan,Keyue Zhang,Zeyu Chen,Wanzhao Cui READ MORE > Rapid synthesis of single-atom Pt co-catalyst under containerless acoustic levitation state Lin Lei,Xinyue Hu,Chi Zhang,Jiarui Quan,Weijia Wang,Na Yan,Huiqing Fan READ MORE > Controllable synthesis of large-scale SnSe2 nanosheet arrays and Te/SnSe2 vertical mixed-dimensional heterostructures for hydrogen evolution reaction Huafeng Wang,Yulong Hao,Ting Shu,Xuemei Lu,Jie Zhou,Aolin Peng,Jin Li,Guolin Hao READ MORE > High-throughput discovery of surface-functionalized MXenes for photocatalytic water splitting via integrated machine learning and DFT screening Heng Ni,Hegui Liu,Yijun Zhang,Xiaodong Yang,Yang Shen READ MORE > Synergistic effect of fermi level modulation and valence band regulation in mohite Cu2SnS3 for thermoelectric applications Parvathi Krishna,V. Vijay,C. Kanagaraj,J. Archana,S. Ponnusamy,M. Navaneethan READ MORE > Pseudo-grand canonical molecular dynamics via volumetrically controlled osmotic pressure Blake I. Armstrong,Aaron D. Copeland,Davide Donadio,Paolo Raiteri READ MORE > Vibrationally state-resolved rotational relaxation time Y. Yun,E. Kustova READ MORE > Incorporating the effect of spin–orbit interaction in Auger decay spectra: Theory and examples Nayanthara K. Jayadev,Wojciech Skomorowski,Anna I. Krylov READ MORE > Mixed quantum-classical methods for polaron spectral functions Haimi Nguyen,Arkajit Mandal,Ankit Mahajan,David R. Reichman READ MORE > Does covalency decrease with coordination number? Alexey O. Shorikov,Dmitry M. Korotin,Vladimir I. Anisimov,Artem R. Oganov READ MORE > On Boltzmann averaging in ab initio thermodynamics Hendrik H. Heenen,Karsten Reuter READ MORE > A new generation of effective core potentials: Selected lanthanides and heavy elements II Omar Madany,Benjamin Kincaid,Aqsa Shaikh,Elizabeth Morningstar,Lubos Mitas READ MORE > Unveiling the interplay of electronic and phononic excitations in laser-induced oxygen activation on Ru(0001) Xiangrui Wang,Jiamin Wang,Paul Spiering,Liping Liu,Jörg Meyer,Jerry L. LaRue,Hongliang Xin READ MORE > How good is generative diffusion model for enhanced sampling of protein conformations across scales and in all-atom resolution? Palash Bera,Jagannath Mondal READ MORE > Classical density functional theory for nanoparticle-laden droplets Melih Gül,A. J. Archer,B. D. Goddard,Roland Roth READ MORE > Quantifying water hydrogen bonding from the surface electrostatic potential at varying iso-density contours Goedele Roos,Danny E. P. Vanpoucke,Ralf Blossey,Marc F. Lensink,Jane S. Murray READ MORE > A binary (e, 2e) spectroscopy investigation and detailed analysis of the 4d5/2 and 4d3/2 inner shell ionization of Xe Takumi Sato,Masahiko Takahashi,Yasuhiro Ohshima,Masakazu Yamazaki READ MORE > Control of terahertz elastic wave bandgaps in multilayered van der Waals metamaterials Yabin Jing,Lifeng Wang,Rumeng Liu,Eric Li,Zhuoqun Zheng READ MORE > Strong field quantum control of bimolecular reactions Jyotirmoy Ray,Tamar Seideman READ MORE > Data-driven extreme-value statistics for fracture size effects Yongheng Wang,Xiangzheng Jia,Ruixiang Chen,Enlai Gao READ MORE > Gate-controlled two-stage Kondo effect in a metal-free polycyclic aromatic hydrocarbon diradical molecular switch: A DFT+NRG insight Zhi-Hong Yuan,Guanfei Gong,Tao Jing,Hao Shang,Shan Jin,Dingding Yuan,Wanghuai Zhou,Yong-Chen Xiong READ MORE > Follow us on social media   Copyright © 2025 AIP Publishing. 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