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 > Large language models as AI agents for digital atoms and molecules: Catalyzing a new era in computational biophysics Yijie Xia,Xiaohan Lin,Zicheng Ma,Jinyuan Hu,Yanheng Li,Zhaoxin Xie,Hao Li,Li Yang,Zhiqiang Zhao,Lijiang Yang,Zhenyu Chen,Yi Qin Gao READ MORE > SCAN meta-GGA, strong correlation, symmetry breaking, self-interaction correction, and semi-classical limit in density functional theory: Hidden connections and beneficial synergies? John P. Perdew READ MORE > Enhancing PySCF-based quantum chemistry simulations with modern hardware, algorithms, and Python tools Zhichen Pu,Qiming Sun READ MORE > Atomic confinement potentials and the generation of numerical atomic orbitals Hugo Åström,Susi Lehtola READ MORE > Energy band calculation for III–V semiconductors: The shell DFT-x-y method Wei Yang,Kan-Hao Xue,Shanzhong Xie,Shengxin Yang,Xiangshui Miao READ MORE > Two-dimensional antiferromagnetic Dirac semimetal: Rhombic-MnN4 Xinlei Zhao,Panjun Feng,Miao Gao,Xun-Wang Yan,Fengjie Ma,Zhong-Yi Lu READ MORE > Electronic structure and optical properties of surface defects in CdS quantum dots from many-body perturbation theory Moses Adeyemo,Gyanu P. Kafle,Zhen-Fei Liu READ MORE > Efficient construction of effective Hamiltonians with a hybrid machine learning method Yang Cheng,Binhua Zhang,Xueyang Li,Hongyu Yu,Changsong Xu,Hongjun Xiang READ MORE > Impurity-induced counter skin-effect and linear modes in the Hatano–Nelson model Nico G. Leumer,Dario Bercioux READ MORE > Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement Daniel Brüx,Florian Meurer,Florian Kleemiss READ MORE > Optical properties of intrinsic vacancy and interstitial defects in AlN Lei Zhu,Xingfan Zhang,You Lu,Thomas W. Keal,John Buckeridge,C. Richard A. Catlow,Alexey A. Sokol READ MORE > Sb doping effect on transport behavior in the topological insulator Bi2Se3 Shu-Wei Wang,Hang Chi,Jui-Che Chung READ MORE > Multifunctional magnonic platform based on the interplay between spin-wave waveguide and nanodots with PMA and DMI Krzysztof Szulc,Mateusz Zelent,Maciej Krawczyk READ MORE > Controlling complex rhythms: A hierarchical approach to limit cycle switching Suvam Pal,Dibakar Ghosh,Sandip Saha READ MORE > Electro-osmotic and thermal transport of Casson fluids in membrane-actuated microchannels with velocity slip Mallikarjun Shivoor (ಮಲ್ಲಿಕಾರ್ಜುನ ಶಿವೂರ),ಮಲ್ಲಿಕಾರ್ಜುನ ಶಿವೂರ,Hanumesh Vaidya (ಹನುಮೇಶ್ ವೈದ್ಯ),ಹನುಮೇಶ್ ವೈದ್ಯ,Rajashekhar V. Choudhari (ರಾಜಶೇಖರ ವಿ ಚೌಧರಿ),ರಾಜಶೇಖರ ವಿ ಚೌಧರಿ,Manjunatha Gudekote (ಮಂಜುನಾಥ ಗುಡೇಕೋಟೆ),ಮಂಜುನಾಥ ಗುಡೇಕೋಟೆ,K. V. Prasad (ಕೆ. ವಿ. ಪ್ರಸಾದ್),ಕೆ. ವಿ. ಪ್ರಸಾದ್ READ MORE > Redefining flow regimes in sub-nanometer carbon channels under life-scale confinement Md Masuduzzaman (মোঃ মাসুদুজ্জামান),মোঃ মাসুদুজ্জামান,Chirodeep Bakli (চিরদীপ বাকলী),চিরদীপ বাকলী,Murat Barisik (Murat Barışık),Murat Barışık,BoHung Kim (김보흥),김보흥 READ MORE > Insight into the molecular level detachment process of crude oil from the calcite surface by CO2 and CO2/N2 gas injection Cheng Qian (钱程),钱程,Zhenhua Rui (芮振华),芮振华,Chen Liu (刘辰),刘辰,Yueliang Liu (刘月亮),刘月亮,Guanjin Kong (孔冠金),孔冠金,Lu Lin (林绿),林绿,Fanhua Zeng (曾凡华),曾凡华 READ MORE > Coalescence-induced droplet jumping on nanodimpled surfaces: A molecular dynamics study Shao-Yu Wang (王绍宇),王绍宇,Zi-Jie Wang (王子杰),王子杰,Dan-Qi Wang (王丹琪),王丹琪,Yi-Feng Wang (王一峰),王一峰,Yi-Bo Wang (王一博),王一博,Ben-Xi Zhang (张本熙),张本熙,Yan-Ru Yang (杨燕茹),杨燕茹,Cong-Liang Huang (黄丛亮),黄丛亮,Xiao-Dong Wang (王晓东),王晓东 READ MORE > Vacuum-compatible sub-micrometer liquid flat-jet apparatus for soft x-ray spectroscopy Takashige Fujiwara,Katsumi Midorikawa READ MORE > Electron density measurement in low-density plasma of electrical wire explosion using a Shack–Hartmann wavefront sensor Yiming Zhao,Jian Wu,Zhiyuan Jiang,Wei Wang,Zhenyu Wang,Yang Li,Huantong Shi,Xingwen Li,Aici Qiu READ MORE > First principles calculations of thermodynamic and conductivity properties of Ga–In–Sn alloys Bo Xiong,Haisen Huang,Yafei Xue,Shejiao Wang,Chaohe Fang,Hamidreza Abadikhah,Feihong Wang,Luyuan Hao READ MORE > Molecular dynamic simulations of carbon coated aluminum nanoparticle with core–shell structure for oxidation resistance behaviors and mechanism Hongbo Liu,Wenjiang Ma,Zhanghua Chen,Lei Wang READ MORE > Impact of doping on sodium self-diffusion in Na2Ti3O7 Vasileios Balaouras,Nikolaos Kelaidis,Alexander Chroneos READ MORE > Ab initio based variable hard sphere with vibrational favouring collision model for the direct simulation Monte Carlo study of non-equilibrium flows Ashirbad Mallick (ଆଶୀର୍ବାଦ ମଲ୍ଲିକ),ଆଶୀର୍ବାଦ ମଲ୍ଲିକ,Tapan K. Mankodi (तपन के. मंकोड़ी),तपन के. मंकोड़ी READ MORE > Dynamical thermal near-field routing with the non-reciprocal Weyl semi-metal Co3Sn2S2 A. Naeimi,S.-A. Biehs READ MORE > Polar oxide/semiconductor heterojunction: MgO (111)/SiC (0001) Julio A. do Nascimento,Daniel Pingstone,Adam Kerrigan,Kenta Yoshida,Aleksandar Skeparovski,Katherine S. Ziemer,Yihong Chen,Kelvin H. L. Zhang,Martin Stankovski,Demie Kepaptsoglou,Philip Hasnip,Zlatko Nedelkoski,Vlado K. Lazarov READ MORE > Strain-driven transition of phonon scattering mechanisms in BiOCl monolayer: From three-phonon to four-phonon scattering Pin-Zhen Jia,Li-Qin Deng,Xue-Kun Chen,Zhong-Xiang Xie,Ke-Qiu Chen READ MORE > Deep-level point defects at Ga sites in dilute AlxGa1−xN alloys P. Kruszewski,J. Coutinho,V. P. Markevich,P. Prystawko,L. Sun,J. Plesiewicz,C. A. Dawe,M. P. Halsall,A. R. Peaker READ MORE > Rockseline lead chalcogenides: An alternative class of high-performance thermoelectric materials Shunfu Wang,Zhen Wang,Ziyang Zuo,Dangdang Xu,Yuli Yan,Zhenzhen Feng,Zaiping Zeng READ MORE > Bidirectional spin-filtering effects in altermagnetic spin field-effect transistors Mi-Mi Dong,Hao-Tian Sun,Zhi-Hua Zhang,Xiao-Xiao Fu,Chuan-Kui Wang,Ming-Wen Zhao READ MORE > Strain-tunable chiral spin textures via magnetic anisotropy in two-dimensional Janus RuICl monolayer Peng Han,Jingtong Zhang,Shengbin Shi,Zihe Wang,Tao Xu,Jie Wang READ MORE > Evaluation of exchange stiffness constant in iron garnet film using micromagnetic simulation Takumi Koguchi,Toshiaki Watanabe,Hibiki Miyashita,Kazushi Ishiyama,Yuichi Nakamura,Mitsuteru Inoue,Mehmet C. Onbasli,Taichi Goto READ MORE > Electric-field-induced dipole reorientation characteristics in paraelectric KTN crystals Bohan Xing,Minghui Cao,Xiangda Meng,Yu Wang,Xing Wen,Xinyu Jin,Jinyu Ruan,Chengpeng Hu,Qingxin Meng,Peng Tan,Hao Tian READ MORE > Two-dimensional Cr-based kagomé family with extraordinary magnetic and topological property Lin Liu,Yan-Nan Shi,Yu-Shan Song,Xiao-Fei Duan,Rui-Ning Wang READ MORE > Spin-polarized flatband and second-order topological phases in fluorinated C3N Qing Lin,Pan Zhou,Xiaoning Peng,Lizhong Sun READ MORE > Emergent photo-thermoelectricity in localized bulk quantum Hall state of graphene Sabin Park,Rai Moriya,Yijin Zhang,Kenji Watanabe,Takashi Taniguchi,Tomoki Machida READ MORE > Strain-tunable effective mass and magnetic phase transition in two-dimensional NiI2 monolayer Zebin Wu,Wenguang Hu,Shan Feng,Hangbo Qi,Liang Qiao,Haiyan Xiao READ MORE > Enhanced air stability and cycling stability of P'2-type layered cathodes for sodium-ion batteries via Pb–Mg synergistic doping Chenglu Liu,Dongxiao Wang,Shiduo Yang,Chengran Guo,Yingchun Lyu,Shuyin Xu READ MORE > Rethinking the Kohn–Sham inverse problem Alexander Kaiser,Stephan Kümmel READ MORE > The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3 Nina Bučková,Nico Unglert,Johannes Schörghuber,Esther Heid,Kristian Berland,Georg K. H. Madsen READ MORE > Kinetic rate calculation via non-equilibrium dynamics Bruno Stegani,Riccardo Capelli READ MORE > Double-hybrid density-functional theory with density-based basis-set correction Aurore Znaïda,Julien Toulouse READ MORE > Adversarial training for dynamics matching in coarse-grained models Yihang Wang,Gregory A. Voth READ MORE > Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer Flaviano Della Pia,Benjamin X. Shi,Yasmine S. Al-Hamdani,Dario Alfé,Tyler A. Anderson,Matteo Barborini,Anouar Benali,Michele Casula,Neil D. Drummond,Matúš Dubecký,Claudia Filippi,Paul R. C. Kent,Jaron T. Krogel,Pablo López Ríos,Arne Lüchow,Ye Luo,Angelos Michaelides,Lubos Mitas,Kousuke Nakano,Richard J. Needs,Manolo C. Per,Anthony Scemama,Jil Schultze,Ravindra Shinde,Emiel Slootman,Sandro Sorella,Alexandre Tkatchenko,Mike Towler,C. J. Umrigar,Lucas K. Wagner,William A. Wheeler,Haihan Zhou,Andrea Zen READ MORE > Operator forces for coarse-grained molecular dynamics Leon Klein,Atharva Kelkar,Aleksander Durumeric,Yaoyi Chen,Cecilia Clementi,Frank Noé READ MORE > Relativistic two-component double ionization potential equation-of-motion coupled cluster with the Dirac–Coulomb–Breit Hamiltonian Run R. Li,Stephen H. Yuwono,Marcus D. Liebenthal,Tianyuan Zhang,Xiaosong Li,A. Eugene DePrince, III READ MORE > Complex-variable MP2 theory applied to core-vacant states for the computation of Auger spectra Florian Matz,Jan Philipp Drennhaus,Anthuan Ferino-Pérez,Thomas-C. Jagau READ MORE > Explicitly correlated geminal-based perturbation theory Zsuzsanna É. Mihálka,Jozef Noga READ MORE > NMR chemical shielding for solid-state systems using spin–orbit coupled ZORA GIPAW T. Speelman,M.-T. Huebsch,R. W. A. Havenith,M. Marsman,G. A. de Wijs READ MORE > Quantum state-resolved rotational scattering of C5H+ by H2 in the interstellar medium Pooja Chahal,T. J. Dhilip Kumar 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