Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  March 2026 Topic Alert Probing phonon modes in reconstructed twisted homo- and hetero-bilayer system Sushil Kumar Sahu,Robin Bajaj,Syed Ummair Ali,Ajay Bhut,Roshan Jesus Mathew,Shinjan Mandal,Kenji Watanabe,Takashi Taniguchi,Manish Jain,Chandan Kumar READ MORE > Thermal exchange-correlation functionals: Capturing quantum electron behavior in warm, dense plasmas Valentin V. Karasiev,S. X. Hu,Katerina P. Hilleke,Ammar A. Ellaboudy,Deyan I. Mihaylov,S. B. Trickey READ MORE > Nanoscale impingement of binary droplets on liquid films supported by substrates Kai Cui (崔凯),崔凯,Shaosong Li (李绍松),李绍松,Xiaoqiang Shang (商小强),商小强,Yuanyuan Tian (田原嫄),田原嫄,Qipei Xu (许奇珮),许奇珮,Yuxin Chen (陈禹辛),陈禹辛,Gaojian Cui (崔高健),崔高健,Xin He (何鑫),何鑫 READ MORE > Molecular mechanisms of shale wettability alteration by multicomponent gases in carbon capture, utilization, and storage Guangsheng Cao (广胜曹),广胜曹,Weibo Liu (慰博刘),慰博刘,Xuenan Xu (雪楠徐),雪楠徐,Qingchao Cheng (庆超程),庆超程,Ning Zhang (宁张),宁张,Yujie Bai (玉杰白),玉杰白,Xiaohan Nan (晓函南),晓函南 READ MORE > Investigation carrier transition of β-Ga2O3 based solar-blind photodetectors working over 300 °C Wenhui Zhang,Zishi Wang,Gong Chen,Cuimei Cui READ MORE > Local slip resistances and critical resolved shear stresses for edge dislocation glide on high-order planes in two refractory multiprincipal element alloys Anshu Raj,Wu-Rong Jian,Shuozhi Xu READ MORE > Nanoscale inter-groove coupling governs cooperative boiling nucleation: A molecular dynamics study Chuang-Yao Zhao,Si-Qi Wang,Xiao-Song Wang,Pu Bai,Di Qi,Jun-Min Jiang READ MORE > Quantum confinement in circular graphene p–n junctions: A reproducible Kwant framework with density of states, LDOS, and magnetic field effects Yohannes Achenefe Nigusie READ MORE > Design of a low-magnetic-field Q-band relativistic backward wave oscillator Qian Zhang,Shifeng Li,Hezhang Zhao,Shuaicen Zhou,Wenhao Wang,Yang Wu READ MORE > Substrate interface plasmonic resonance mode of metal nanodisk on high-index wide bandgap semiconductors: Overlapping frequency from near-UV to VUV band Leilei Xu,Zengli Huang,Shige Dai,Xiaotian Ge,Liangshuai Xie,Xu Chu,Hong Gu,Miao Wang,Juemin Yi,Jianfeng Wang,Ke Xu READ MORE > Back-barrier-induced fast transient trapping and threshold voltage instability in AlGaN/AlN/GaN HEMTs Felix Kim,Avishak Ray,Hyuk-Min Kwon,Donald Y. C. Lie READ MORE > Observation of topological Hall effect in synthetic antiferromagnetic skyrmion system Xinbao Geng,Guanqi Li,Zhongxiang Zhang,Yiliang Mo,Lei Yang,Wenjing Hu,Wenjing Zhong,Xiaoming Xiong,Yongbing Xu,Zhendong Chen,Junlin Wang,Xiangyu Zheng,Jing Wu READ MORE > LLM-driven discovery for carbon allotropes with bond-network entropy Yuzhou Hao,Yujie Liu,Xuejie Li,Turab Lookman,Xiangdong Ding,Jun Sun,Zhibin Gao READ MORE > Piezovalley effect in altermagnetic Fe2WS4 and Fe2WS2Se2 monolayers Yinong Liu,Jiahui Li,Huijie Lian,Xiaojing Yao,Xiuyun Zhang READ MORE > Tuning magnetic anisotropy and Curie temperature in two-dimensional half-metal CoOBr via alloying strategy Mengxue Liu,Jie Wang,Zhengbo Zhao,Zihang Ding,Jingxing Xia,Jiaxin Ding,Fang Wu READ MORE > Coexistence of topology and superconductivity in two-dimensional anti-van't Hoff/Le Bel bonded BeC3 monolayer Guang-ren Na,Meng-hui Wang,Rui Bian,Zhong-hua Cui READ MORE > Breaking the thermal–dielectric trade-off in high-temperature polymers via transfer learning Ruo-Jie Cheng,Dong-Duan Liu,Qiao Li,Yu-Jie Zhu,Feng Wang,Hongxiao Yang,Qian Zhou,Chao Yuan READ MORE > Three-coordinated Cu(I) complexes for electrochromic devices with high coloration efficiency Laxman Sarjerao Kharabe,Bhumika Sahu,Rajesh Kumar,Abhinav Raghuvanshi READ MORE > Room temperature ferromagnetism, perpendicular magnetic anisotropy, and sizable anomalous Hall conductivity in self-intercalated bilayer 1T-CrSe2 Zihao Xu,Fangyu Zhang,Diancong Qi,Yaqi Li,Jiaqi Wang,Mengyue Yin,Jialin Liu,Shaobo Zhang,Weiyi Wang,Xingxing Li,Wujun Shi,Zhaoyong Guan READ MORE > Voltage controlled magnetic anisotropy at iron/spinel oxide interfaces Derek A. Stewart,Ashok Pokhrel,Alan Kalitsov READ MORE > Theoretical study of orbital torque: Dependence on ferromagnet species and nonmagnetic layer thickness Daegeun Jo,Peter M. Oppeneer READ MORE > Beyond the cutoff: Hybrid ML/MM electrostatics for neural network potentials Shahed Haghiri,Andres S. Urbina,Lyudmila V. Slipchenko READ MORE > Random walks and the electronic structure of graphene Nino Bašić,Patrick W. Fowler,Barry T. Pickup,Primož Potočnik READ MORE > A molecular density functional theory of aqueous electrolytic solution Guillaume Jeanmairet,Luc Belloni,Daniel Borgis READ MORE > Open-boundary molecular dynamics of red blood cell suspensions Maša Lah,Tilen Potisk,Matej Praprotnik READ MORE > Many-electron systems with fractional electron number and spin: Exact properties above and below the equilibrium total spin value Yuli Goshen,Eli Kraisler READ MORE > Assessment of trajectory surface hopping methods in long-time nonadiabatic dynamics Mohammad Shakiba,Daeho Han,Saikat Mukherjee,Alexey V. Akimov READ MORE > Nuclear quantum effects in condensed phase: The case of the "association band" of liquid water Marco Cazzaniga,Davide Moscato,Riccardo Conte,Michele Ceotto READ MORE > Elucidating many-body effects in molecular core spectra through real-time approaches: Efficient classical approximations and a quantum perspective Vibin Abraham,Priyabrata Senapati,Himadri Pathak,Bo Peng READ MORE > Committor-regularized learning of differentiable collective variables from non-differentiable structural descriptors Florian M. Dietrich,Michael A. Bellucci,Matteo Salvalaglio READ MORE > Coexistence of quantum spin Hall effect and intrinsic piezoelectricity in I-doped monolayer Bi4Br4 Jiangguo Xu,Yuke Song,Tao Ouyang,Chaoyu He,Chao Tang,Jizanxin Zhong,Jin Li READ MORE > Modulating water transport in fractured carbon nanotubes: The role of terahertz electric fields and nanotube geometry Shu-Peng Wang,Qi-Lin Zhang,Zhen-Yan Lu,Zhi-Jun Ma,Rong-Yao Yang READ MORE > Activation of methane by U+ studied by guided ion beam tandem mass spectrometry and quantum chemistry Satish Kumar,P. B. Armentrout,Wibe A. de Jong READ MORE > A combined experimental and theoretical study on electron induced fragmentation of methyl acetate, a model compound for side chain fragmentation and decarboxylation as pathways to main chain scission of polymethyl methacrylate as EUV lithography resist material Reza Tafrishi,Diogo Sequeira,Casey Johnson,Filipe Ferreira da Silva,Oddur Ingólfsson READ MORE > Universal scaling laws in melting thermodynamics of gold nanoparticles: Insights from machine learning molecular dynamics Tianyu Gao,Qiyu Zeng,Xiaoxiang Yu,Bo Chen,Dongdong Kang,Jiayu Dai READ MORE > Vibronic coupling of competing internal conversion and intersystem crossing in xanthone Takeaki Zaima,Wataru Ota,Tatsuhisa Kato,Tohru Sato READ MORE > Observation and modeling of bound–bound and bound-free transitions in Cu2 Q. Zhang,M. Beck,P. Bornhauser,G. Knopp,R. Marquardt,P. P. Radi READ MORE > Hierarchical relaxation and the microscopic origin of fast Li+ ions transport in Li7La3Zr2O12 Jiarui Zhang,Jack F. Douglas,Hao Zhang READ MORE > N K-edge XAS measurements for ionic liquids and N-heterocycle molecules in liquid phase analyzed by simulations with explicit inclusion of solvent molecules Haoran Xu,Fumitoshi Kumaki,Masanari Nagasaka,Takehiko Sasaki READ MORE > The key role of heteroatom effects in COF separation of SF6/N2: A theoretical study Rui Zhao,Shumin Chen,Chengfeng Liang,Kunqi Gao,Longqiang Xiao,Linxi Hou READ MORE > Water–ice III interfacial free energy: A mold integration study using the TIP4P/Ice model L. F. Sedano,J. R. Espinosa,A. R. Tejedor,C. Vega,E. G. Noya READ MORE > Basic requirements for potential differences across solid–fluid interfaces David Fertig,Adrian L. Usler,Mathijs Janssen READ MORE > Surface chemistry governs ultrafast charge polarization in CdSe quantum dots: A real-time TDDFT study Valentina A. Rovasio,Rodrigo A. Iglesias,Ma. Belén Oviedo READ MORE > Hash-matching-based local density matrix reuse method for efficient ab initio electronic structure construction in large-scale complex systems Zili Tang,Xiaoxin Xie,Xiaoyan Liu,Xing Zhang,Fei Liu READ MORE > Interchain coupling and vibrational mode analysis of polytetrafluoroethylene using machine-learned potentials Min-Sang Lee,Michael L. Klein,Mark DelloStritto READ MORE > Beyond the Kuhn segment: Conformational substructures and relaxation dynamics in flexible chains José A. Martins READ MORE > 1H spin-lattice relaxation in solutions of coated superparamagnetic nanoparticles—Challenging the validity range of the low anisotropy energy model Adam Kasparek,Robert Kruk,Barbara Blasiak,Boguslaw Tomanek,Danuta Kruk READ MORE > Stoichiometric-like ion–dipole coordination saturation in an isolated polymer–ion system: Single-molecule force spectroscopy and theoretical insights Yu Bao,Yuchen Wang,Wentao Yuan,Yong Zhang,Minghan Hu,Hu-jun Qian,Zhong-yuan Lu,Shuxun Cui READ MORE > Physics-aware deep learning models for predicting the heterogeneous mechanical properties of polymeric nanostructured materials Eleftherios Christofi,Hilal Reda,Vagelis Harmandaris READ MORE > Stability analysis of doped carbon nanotubes (CNTs) Huma Nawaz,Chunhua Li,Chin Sen Ting READ MORE > Follow us on social media   Copyright © 2026 AIP Publishing. 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