Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  January 2026 Topic Alert ALL ARTICLES > Analyzing motion on a surface of revolution using the effective analogous potential energy function Todd K. Timberlake,Hayden McGuire,Robert Mbenoun Mahend READ MORE > Demonstration of Resonance Using a Reciprocating Motor and Smartphones Qiren Chen,Xiumei Feng,Min Xia,Jiabao Zhu READ MORE > Ring polymer physics and rheology: Challenges and opportunities Charles M. Schroeder,Ralf Everaers,Kurt Kremer,Margarita Kruteva,Christos N. Likos,Gregory B. McKenna,Thomas O'Connor,J. Ravi Prakash,Dieter Richter,Rae Robertson-Anderson,Michael Rubinstein,Kenneth S. Schweizer,Dimitris Vlassopoulos READ MORE > Janus bound states in the continuum with complex asymmetric topological charges Ke Ma,Yumeng Ma,Fangze Deng,Zhihua Han,Meng Liu,Jinjuan Zhang,Yuping Zhang,Huiyun Zhang READ MORE > Multiscale simulation of Raman images of water hexamers in a plasmonic nanocavity Qiyuan Dai,Ziwei Ma,Guangjun Tian,Sai Duan READ MORE > Toward the "platinum standard" of quantum chemistry on quantum computers: Perturbative quadruple corrections in unitary coupled cluster theory Zachary W. Windom,Luke Bertels,Daniel Claudino,Rodney J. Bartlett READ MORE > An accurate and efficient NPT ensemble molecular dynamics simulation method Zilin Huang,Lianqing Zheng,Wei Yang READ MORE > The nuts and bolts of gauge invariance of heat transport Stefano Baroni READ MORE > Predicting Newtonian viscosity using machine learning trained on equilibrium molecular dynamics Hongyu Gao,Marc Honecker READ MORE > Information encoding in spherical DFT Sol Samuels,Chance M. Baxter,Susan R. Atlas READ MORE > A force-constant approach to O–H interactions in the light of the chained interactions conjecture Valentín García Baonza READ MORE > Strain-tunable anionic states and work function in 2D electrenes: A DFT analysis Ethan Gysbertsen,Vahid Askarpour,Jesse Maassen READ MORE > The ro-vibrational spectroscopy of H2NCO (2A′) and HNCOH and the peculiar case of their isomers cis- and trans-HNCHO Vincent J. Esposito,Ryan C. Fortenberry,Natalia Inostroza,Paola Caselli,Valerio Lattanzi READ MORE > Peeling behavior of two-dimensional kirigami materials on substrates at the nanoscale Yekun Han,Peijian Chen,Hao Liu,Yucheng Zhao,Weiming Yang READ MORE > Modeling the dynamics of a gate-defined electron spin qubit using Langevin equations Konstantinos Ε. Prousalis,Νikolaos L. Tsitsas,Nikos Konofaos READ MORE > Charge accumulation and solvation in β-NiOOH: Surface chemistry of an OER catalyst from ML-aided simulations Andrea Silva,Detre Teschner,Travis Jones,Simone Piccinin READ MORE > Phase transition and chirality switching of dibenzopentacene on Pb(111) surface driven by Coulomb expansion Meng-Han Wang,Mei-Chun Zhang,Ya-Xuan Zhuo,Yan Luo,Zuo Li,Jun-Zhong Wang,Kai Sun,Ji-Yong Yang,Min-Long Tao READ MORE > Optimal noise for vortex of self-propelled particles around an obstacle Yu-chun Wang,Jia-xin Shen,Zhi Tao,Hui-shu Li,Wen-de Tian,Tian-hui Zhang,Kang Chen READ MORE > Machine-learning accelerated density-explicit polymer field theory simulations Duyu Chen,Yao Xuan,Hector D. Ceniceros,Glenn H. Fredrickson READ MORE > Chemical vapor deposition of diamond directly on MgO substrates without surface pretreatment Makoto Takayanagi,Kei Ikeda,Yuta Izu,Hiraku Maruyama,Yukihiro Sakamoto,Tomofumi Susaki READ MORE > Mechanisms of U and Si diffusion in Fe–X (X = Cr, Al) dilute alloys from first-principles Jiajun Zhao,Chao Yang,Liu Xi,Shaosong Huang,Dan Sun,Ping Chen,Jijun Zhao,Yuanyuan Wang READ MORE > Modified interatomic potential for simulating Ti3AlC2 under irradiation at the sub-angstrom range Wei Wang,Junfeng Cui,Jun Xia,Ruijie Wang,Liya Wang,Mitao Song,Zhifu Zhao,Xiaoming Liu,Chun Tang READ MORE > Quantum simulation of CO2 chemisorption in an amine-functionalized metal–organic framework Jonathan R. Owens,Marwa H. Farag,Pooja Rao,Annarita Giani READ MORE > Erratum: "Submatrix and GPU-accelerated implementation of density matrix tight-binding" [J. Chem. Phys. 163, 132501 (2025)] Abylay Katbashev,Robert Schade,Michael Lass,Marcel Müller,Stefan Grimme,Andreas Hansen,Thomas D. Kühne READ MORE > Computational investigation of size-dependent vibrational behavior in two-dimensional nanomaterial-reinforced composites Guanghui Liu,Jingyi Wang READ MORE > Directional dependence and defect sensitivity of mechanical strength in twin irida graphene Lan Ma,Kecheng Liang,Jingyi Wang READ MORE > Research on the synergistic enhancement mechanism and durability of organic silicon in microwave-assisted nano functionalized GFRP reinforcement for marine engineering applications Guolong Zhao,Feiqiang Zhang,Lingqing Zhao,Zhenjun Wang READ MORE > Perspectives on surface sum-frequency spectroscopy Y. R. Shen READ MORE > Understanding of molecular motions in nonadiabatic photoisomerization dynamics of cis-stilbene with on-the-fly simulation of transient absorption pump–probe spectra Juanjuan Zhang,Hangxu Liu,Congru Lin,Chao Xu,Fenglong Gu,Maxim F. Gelin,Zhenggang Lan READ MORE > Analytic polarizability and vibrational Raman spectra from constrained nuclear-electronic orbital density functional theory Haoran Chen,Yuzhe Zhang,Yiwen Wang,Kecai Xuan,Zehua Chen,Yang Yang READ MORE > Low-rank matrix and tensor approximations for compression of machine-learning interatomic potentials Igor Vorotnikov,Fedor Romashov,Nikita Rybin,Maxim Rakhuba,Ivan S. Novikov READ MORE > Relativistic core–valence-separated equation-of-motion coupled-cluster singles and doubles method: Efficient implementation and benchmark calculations Yixuan Wu,Zhe Lin,Xubo Wang,Sen Wang,Stephen H. Southworth,Gilles Doumy,Linda Young,Lan Cheng READ MORE > Analyzing the response of exchange–correlation potentials of chain-like molecules to electric fields by Kohn–Sham inversion and evaluation of the response within the random phase approximation Egor Trushin,Raviraj Mandalia,Andreas Görling READ MORE > High-resolution photofragmentation spectroscopy and global vibronic modeling of N2O+ X2Π and A2Σ+ states Anthony Roucou,Xavier Urbain,Clément Lauzin READ MORE > Superionicity in ammonium polyhydrides at extreme pressures K. de Villa,X. Wang,E. Zurek,B. Militzer READ MORE > Development of SAFT-based heteronuclear fused coarse-grained models of short alkanes and their mixtures with carbon dioxide and nitrogen Alexandros Chremos,Harold W. Hatch,Daniel W. Siderius READ MORE > Temperature induced metallicity of the Si(001) surface: Insights from molecular dynamics simulations with machine learned interatomic potentials Sonali Joshi,John Janisch,Duy Le,Talat S. Rahman READ MORE > Efficient spectra from atomistic simulation: A generalized master equation study of the air–water interface Thomas Sayer READ MORE > Dual effect of cholesterol on interfacial water dynamics in lipid membranes: Interplay between membrane packing and hydration Kokoro Shikata,Kento Kasahara,Nozomi Morishita Watanabe,Hiroshi Umakoshi,Kang Kim,Nobuyuki Matubayasi READ MORE > Long-range structural anisotropy governs macroscopic chiroptical response in twisted anodic aluminum oxide membranes Yu-Ying Chang,Yun-Kai Hsu,Yi-Sheng Hsu,Yan-Lin Zhong,Jun-Xiao Lin,Tzu-Fang Hsu,Hua-Shu Hsu READ MORE > Photoluminescence excitation spectroscopy of quantum wire-like dislocation states in ZnS Alexander Blackston,Alexandra Fonseca Montenegro,Sevim Polat Genlik,Maryam Ghazisaeidi,Roberto C. Myers READ MORE > Correlation between microstructural changes and phonon shifts in O−-implanted FeS2 thin films Rudra Narayan Chakraborty,Dipta Suryya Mahanta,Kasilingam Senthilkumar READ MORE > Ultrafast carrier dynamics of indirect bandgap exciton and band-nesting excitons in mechanically exfoliated  α-In2Se3 flakes Zi-Fan Hu,Hao-Ran Ma,Ting-Ting Wang,Lin Cui,Bing-Nan Yang,Dan Wang,Hai-Yu Wang,Lei Wang READ MORE > Microscopic origin of metal–insulator transition in two-dimensional Bi2O2Se unraveled by first-principles simulations Chen-Min Dai,Feifan Bian,Chunlan Ma,Menglin Huang,Zenghua Cai,Shiyou Chen READ MORE > Soft phonon mode as the origin of the reduced thermal conductivity in Ta-based trirutiles R. Tartaglia,A. F. Lima,N. Prasai,A. B. Christian,J. J. Neumeier,J. L. Cohn,E. Granado READ MORE > Enhanced interfacial thermal conductance across Si/defected SiC interface Kairolla S. Sekerbayev,Omid Farzadian,Azat Abdullaev,Yanwei Wang,Zhandos N. Utegulov READ MORE > Ultrafast voltage-induced switching enabled by coupling dynamics in perpendicular magnetic tunnel junction Qi Jia,Yu-Chia Chen,Yang Lv,Delin Zhang,Shuang Liang,Yifei Yang,Jian-Ping Wang READ MORE > Electrical and magneto-transport properties of GdPdBi half-Heusler thin films Shivangi Srivastava,Devendra K. Pandey,Divya P. Dubey,Anupam Bhattacharya,Ratnamala Chatterjee READ MORE > Nonvolatile spin logic-in-memory strategy by fully electrically multistate modulation in two-dimensional A-type antiferromagnets Zhi Yang,Bao-Fu Ruan,Bing-Xin Liu,Xun-Wang Yan,Gang Chen,Chuan-Kui Wang,Zong-Liang Li,Shuai Qiu READ MORE > Enhancing the energy density of CNO compounds through distorted carbon tetrahedra Yiqing Cao,Guanghui Zhang,YuQiu Zhang,Bo Zhao,Shengli Zhang,Wencai Yi,Xiaobing Liu READ MORE > Follow us on social media   Copyright © 2026 AIP Publishing. 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