Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  February 2026 Topic Alert ALL ARTICLES > The review on photoactive C(2–7)N(1–9) carbon nitrides for the photocatalytic applications S. Shaabani,K. Dashtian,N. Koukabi,E. Kolvari,S. Taghipour,S. Hajati,S. Shahbazi,G. Yasin,Z. Yin,M. Rahimi-Nasrabadi READ MORE > Recent progress and applications of III–V quantum dots in quantum technologies Zhikai Ma,Shiyao Wu,Hancong Li,Xiqing Chen,Kai Peng,Chenjiang Qian,Kuijuan Jin,Qihuang Gong,Xiulai Xu READ MORE > Computationally guided design of graphene-like 2D-membranes for selective proton transport in hydrogen fuel cells Daniel Bahamon,Yuting Li,Nirpendra Singh,Maryam Khaleel,Marcelo Lozada-Hidalgo,Lourdes F. Vega READ MORE > Local structural changes during glass formation in Zr80Pt20 alloys Siyuan Zha,Akihiko Hirata READ MORE > Magnetic structures and phase transition of Ca2CoSi2O7 Pham Thanh Cong,Vuong Van Hiep,Nguyen Anh Tuan,Bui Dinh Tu,Hoang Nam Nhat READ MORE > Molecular perspectives on interaction and replacement of surfactant to asphaltene at oil–water interface Jianbin Liu (刘建斌),刘建斌,Shun Liu (刘顺),刘顺,Mengfan Ding (丁梦凡),丁梦凡,Xin Chen (陈鑫),陈鑫,Yefei Wang (王业飞),王业飞,Fumin Zhang (张富民),张富民,Houfeng He (何厚锋),何厚锋 READ MORE > Long time behavior of the solutions of Benjamin–Bona–Mahony Equation Lufang Mi,Peizhen Wang,Juan Zhao READ MORE > Opinion dynamics on higher-order networks with stubbornness and trust Shaojie Zheng,Dongyan Sui,Yufei Liu,Siyang Leng READ MORE > Localized states in graphene nanoribbons Georgios Vailakis,Georgios Kopidakis READ MORE > A detailed configuration accounting for the hot plasma bound–free opacity calculation A. V. Nadezhkina,M. A. Vronskiy READ MORE > Study on the aging characteristics of flexible graphite composite grounding material under acidic and alkaline environments Qiang Luo,Rui Wang,Shuai Yang,Jixiong Xiao READ MORE > Chemical bond and phase stability of Ga-doped Sm2Fe17Cx magnet Xubo Liu,I. C. Nlebedim READ MORE > Theoretical and experimental investigation of magnetic order in Mn2PtIn Parashu Kharel,Caden Sadler,Salar A. Ghumman,Mason Pulse,Alec Venner,Mohd Anas,Paul M. Shand,Pavel V. Lukashev READ MORE > Enhanced magnetic anisotropy in (Fe0.7-xCo0.3Zrx)2 B nanocrystallites Pramanand Joshi,Hur Abbas,Tej Raj Karki,Jeotikanta Mohapatra,Chuzhong Zhang,Xubo Liu,J. Ping Liu READ MORE > A computational study on the charge-trapping characteristics of nano-silica-doped polydimethylsiloxane composites Yong Yang,Honglin Guo,Guangzhi Guo,Yu Ma,Shaohua Wang,Zhengshi Chang,Junbo Deng READ MORE > Micromagnetic study on the effect of grain size distribution in hot-deformed Nd–Fe–B magnets Hyon Song Ryang,Chol Song Kim,Ju-Hyok Kim,Jae Sik Jang,Won Guk Pak,Nam Su Han,Ho-Nam Kim READ MORE > Structural and magnetic investigation of Fe-doped Mn3−xFexO4 (x ≤ 0.1) Sunghyun Yoon READ MORE > Influence of induced excitation on the functionality of a finite-length segment of the molecular chain D. Chevizovich,S. Galovic,V. Matic,Z. Ivic,Z. Przulj READ MORE > Study on particle fragmentation evolution characteristics and contact reconstruction response characteristics at the steel–coal–rock interface in compressed structures Hongyan Chen,Peng Tao,Jindong Liu,Hongyue Chen,Ying Ma,Fuqiang Gao,Dingtang Zhang,Quanhui Liu READ MORE > Harmonic-to-anharmonic thermodynamic integration made simple using REG TI Venkat Kapil READ MORE > Significantly enhanced infrared second harmonic generation in 1T-phase Janus PdXY (X, Y = S, Se, Te) monolayers Xiaozhendong Bao,Shi-Qi Li,Qianyu Chen,Junlong Tan,Zhijie Lei,Yuee Xie,Yuanping Chen READ MORE > Impact of atomic substitution on core-hole relaxation dynamics: A study of Br2 and IBr Nivedita Bhat,Yeonsig Nam,Linda Young,Stephen H. Southworth,Phay J. Ho READ MORE > Lattice anharmonicity effects in fluorite oxide single crystals and anomalous increase in phonon lifetime in ceria at elevated temperature A. Khanolkar,S. Adnan,M. Minaruzzaman,L. Malakkal,D. B. Thomson,D. B. Turner,J. M. Mann,D. H. Hurley,M. Khafizov READ MORE > Synergetic impact of energy transfer and site preference for enhanced emission in Mn-doped Cs2AgInCl6 double perovskite Aakash Singh,Brindaban Modak,Santosh K. Gupta,K. Sudarshan,Sai Santosh Kumar Raavi READ MORE > Effects of hydrostatic compression and tension on silicon-vacancy centers in diamond Yunliang Yue,Min Wang,Yaxuan Liu,Runxi Guo,Han Zhang,Huamu Xie,Yee Sin Ang,Shibo Fang READ MORE > Conductance plateaus at quantum Hall integer filling factors in germanium quantum point contacts Karina L. Hudson,Davide Costa,Davide Degli Esposti,Lucas E. A. Stehouwer,Giordano Scappucci READ MORE > Orbital-to-charge conversion via orbital pumping in Nb-based bilayers Fei Yang,Fu Liu,Guozhi Chai,Changjun Jiang READ MORE > Siam Quantum 2: An open-source C toolbox for quantum modeling and electronic structure development Teepanis Chachiyo,Hathaithip Chachiyo READ MORE > Eutectic-vapor-driven low-temperature growth of high-crystallinity two-dimensional TMDCs Song Hao,Wenjie Xu,Xiangyu Xing,Mingrui Zhou,Jiahao Wu,Changhao Ji,Buwei Wang,Tao Xu,Bin Cheng,Shi-Jun Liang READ MORE > Optical spectra prediction using three-body information Malte Grunert,Max Großmann,Erich Runge READ MORE > A mechanism of defect creation in amorphous Ta2O5 T. Cobos Freire,D. Gao,G. Bersuker,R. B. Jacobs-Gedrim,S. Agarwal,A. L. Shluger READ MORE > Non-equilibrium charge transport through molecular junctions as stochastic many-electron dynamics Lawrence Conrad,Beate Paulus,Jean Christophe Tremblay READ MORE > Ab initio study of sum-frequency vibrational spectroscopy of interfacial water bending mode Ren-Hui Zheng,Wen-Mei Wei READ MORE > Electron correlation by exchange mapping in electronic structure calculations Jerry L. Whitten READ MORE > Improved molecular conductance predictions using wavefunction-in-DFT quantum embedding Dávid P. Jelenfi,Dávid Mester,Attila Tajti,Péter G. Szalay READ MORE > Achieving all-atom molecular dynamics accuracy from the Poisson–Boltzmann method through machine learning Ema Slejko,Amaury Coste,Tilen Potisk,Julija Zavadlav,Matej Praprotnik READ MORE > Explicit particle kinetics simulations of reactive diffusion at air–water interfaces Dai-Bei Yang,Xiangyu Chen,Joseph S. Francisco READ MORE > Modification of Rys quadratures for two- and three-center electron repulsion integrals calculation Vladimir V. Poddubnyy,Ilya O. Glebov READ MORE > Efficient all-electron periodic Fourier-transformed Coulomb method Hieu Q. Dinh,Adam Rettig,Xintian Feng,Joonho Lee READ MORE > pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers Ryan Morelock,Soumendu Bagchi,Emil Briggs,Wenchang Lu,Jerzy Bernholc,Panchapakesan Ganesh READ MORE > A variational formulation of the free energy of mixed quantum-classical systems: Coupling classical and electronic density functional theories Guillaume Jeanmairet,Maxime Labat,Emmanuel Giner READ MORE > Does correlated orbital theory improve PBE-like functionals? Rodrigo A. Mendes,Zachary W. Windom,Roberto L. A. Haiduke,Rodney J. Bartlett READ MORE > A simple fourth order propagator based on the Magnus expansion in the Liouville space: Application to a Λ-system and assessment of the rotating wave approximation Taner M. Ture,Changbong Hyeon,Seogjoo J. Jang READ MORE > Wavelength-dependent intramolecular singlet fission through an excimer-like intermediate Sanjoy Patra,Atandrita Bhattacharyya,Ch Mudasar Hussain,Vijay P. Singh,Supriyo Santra,Debashree Ghosh,Pritam Mukhopadhyay,Vivek Tiwari READ MORE > Density functional theory study on the reaction mechanism of 1-nitroanthraquinone synthesis by nitration of anthraquinone mixed acid Zhenya Duan,Zhezhen Zhang,Xintao Pang,Junmei Zhang,Haodong Zhang,Han Zhang,Pengfei Li,Guorui Zhu,Jing Zhao,Yuanzheng Tang READ MORE > Study of low-energy electron-induced dissociation of 1-propanol Soumya Ghosh,Dipayan Chakraborty,Anirban Paul,Dhananjay Nandi READ MORE > An exact diagonalization approach to the electronic structure of quasi-one-dimensional systems Wenzhuo Huang,Jun Zhong,Weidong Sheng,Aiping Zhou READ MORE > Revisiting the electron affinity of selenium Rui Zhang,Wenru Jie,Jiayi Chen,Qihan Liu,Chuangang Ning READ MORE > Quantum chemical analysis of the conformers, fundamental vibrational frequencies, and spectroscopic constants of methanetriol Nathaniel K. Carlson,C. Zachary Palmer,Ryan C. Fortenberry READ MORE > From delocalized orbitals to Lewis structures: Trade-offs in the imperfect art of chemical bonding analysis Fu Kit Sheong,Jing-Xuan Zhang,Zhenyang Lin READ MORE > Follow us on social media   Copyright © 2026 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