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 > Common principles behind rainbows and boat wakes Eduardo A. Jagla,Alberto G. Rojo READ MORE > Scattering from the charge radius of a neutral particle Max Ketterer,David C. Latimer READ MORE > A mesoscopic model for the rheology of dilute and semidilute solutions of wormlike micelles Avishek Kumar,Rico F. Tabor,P. Sunthar,J. Ravi Prakash READ MORE > Characterization, synthesis and electro-capacitive performance of pseudosphere nickel oxide Rekha Bhardwaj,Gaurav Aggarwal,Ranjana Jha READ MORE > Hydrothermally synthesized millerite nickel sulphide nanoparticles and study of their structural and electrochemical properties Rekha Bhardwaj,Anil Kumar,Ranjana Jha READ MORE > The nature of defect tolerance in (some) halide perovskites Koushik Biswas READ MORE > Relativistic two-electron contributions within exact two-component theory Xubo Wang,Chaoqun Zhang,Junzi Liu,Lan Cheng READ MORE > Large interfacial Dzyaloshinskii–Moriya interaction of epitaxial perovskite La0.7Sr0.3MnO3 films Liu Yang,Xiaotong Zhang,Hanchen Wang,Jinlong Wang,Yiming Sun,Lei Liu,Zhiyuan Zhao,Yumin Yang,Dahai Wei,Dong Pan,Jianhua Zhao,Jian Shen,Weisheng Zhao,Haichang Lu,Haiming Yu,Wenbin Wang,Na Lei READ MORE > Geometric potential for a Bose–Einstein condensate on a curved surface Sheilla M. de Oliveira,Natália Salomé Móller READ MORE > Dynamics of time-modulated quantum systems via integrated Lindblad and Maxwell–Bloch equations Achiles F. da Mota,Mohammad Mojtaba Sadafi,Wei-Chi Chiu,Bernardo Barbiellini,Michael N. Leuenberger,Arun Bansil,Hossein Mosallaei READ MORE > Unlocking drug discovery potential: Harnessing BELKA for predictive modeling of small molecule binding affinities Utsav Singhal,Nandani Daga,Srishti READ MORE > Fabrication and evaluation of plasmonic nanopipets for near-field enhanced Raman spectroscopy Abu Montakim Tareq,Olivia E. Dalman,Munachimso Onuoha,Xing He,Ylli Conti,Richard Ifeanyichukwu Ikwugbado,Lindsey R. Madison,Naihao Chiang READ MORE > Dual Euler–Poincaré/Lie–Poisson formulation of subinertial stratified thermal ocean flow with identification of Casimirs as Noether quantities F. J. Beron-Vera,E. Luesink READ MORE > Construction of a gas–liquid two-phase mass transfer model for fault-generated gas in converter transformers and analysis of gas diffusion distribution characteristics Xudong Peng,Hao Zhan,Mengqi Li,Tao Xie,Meng Zhou,Haohao Qin,Chuan Zhang READ MORE > Influence of Σ5 grain boundaries on crack propagation mechanisms in Ni3Al by molecular dynamics method Xiaohai Qu,Chao Feng,Lei Ma READ MORE > The effect of unfolding temperature variation on the refolding trajectory of 1GB1 protein Rizky Amelia,Tony Sumaryada,Setyanto Tri Wahyudi READ MORE > Structural and electronic properties of hydrogen-terminated diamond field-effect transistors with h-BN gate dielectric featuring native point defects Qingzhong Gui,Wei Yu,Chunmin Cheng,Taiqiao Liu,Xuhao Wan,Jinhao Su,Guoyou Liu,John Robertson,Sheng Liu,Zhaofu Zhang,Xin Yang,Yuzheng Guo READ MORE > Effects of nitrogen passivation on the capture cross section energy distribution of 4H-SiC/SiO2 interface defects and the temperature dependences of leakage current Wende Huang,Peng Dong,Nuoya Yang,Yao Ma,Qian Xu,ChengWen Fu,Mingmin Huang,Yun Li,Zhimei Yang,Min Gong,Dongguo He,Qiuming He READ MORE > Sliding-engineered multiple conductive states in van der Waals VSe2 devices Sichun Zhao,Shiqi Liu,Chao Feng,Gejing Wang,Chao Mao,Jinbo Yang,Jie Yang READ MORE > Percolation-driven bandgap narrowing and magnetic ordering in Ni++-implanted GaN Zaheer Ahmad,Aqeel Ahmed,Junaid Shabeer,Iqra Zulfiqar,Ghulam Husnain,Saad Mehmood,Zahira El Khalidi READ MORE > Strain-driven interfacial engineering in metal–MoS2 contacts Xinbiao Wang,Jiao Xu,Euyheon Hwang,Ji-Sang Park READ MORE > Comprehensive experimental and theoretical study on the interaction between Ag nanoparticles and all-inorganic CsPb(Br,I)3 perovskite nanocrystals Leonardo Quintero,R. H. Miwa,J. R. Franca,Jose J. S. Acuña,G. M. Dalpian,Jose A. Souza READ MORE > All-polymer organic solar cells with fused carbazole acceptors for indoor photovoltaics Yue Zhang,Bo Wang,Xin Li,Chengyi Xiao,Weiwei Li READ MORE > Resonant tunneling driven spin torque enhancement in magnetic tunnel junctions: A DFT-NEGF simulation study Arya Abhisri,Ram Krishna Ghosh READ MORE > Hydrogenation-induced superconductivity in two-dimensional Nb2N Xin-Zhu Yin,Jia-Yue Yang,Linhua Liu READ MORE > Deciphering the true active phases of bifunctional oxygen electrocatalyst in rechargeable zinc–air batteries: A case study of CoMoO4 Hongru Hao,Jiahui Wang,Jian Zhou,Lingling Xu,Zhe Lv,Bo Wei READ MORE > Inter-Kramers electric quadrupole transitions in high-spin systems induced by resonant alternating inhomogeneous electric field Alexander G. Maryasov,Anatoly R. Melnikov,Matvey V. Fedin,Sergey L. Veber READ MORE > Enhanced piezoelectricity by phase transition in yttrium-doped carbon–boron clathrate ferroelectric Zhi Tan,Jie Xing,Jianguo Zhu READ MORE > Learning collective variables that respect permutational symmetry Jiaxin Yuan,Shashank Sule,Yeuk Yin Lam,Maria Cameron READ MORE > Generalized spin in the variational determination of two-electron reduced density matrices within the doubly occupied configuration interaction framework Tomás R. Ayala,Elías Ríos,Ofelia B. Oña,Luis Lain,Alicia Torre,Gustavo E. Massaccesi,Diego R. Alcoba READ MORE > In search of mechanism of aggregation-induced emission in carbazole and triphenylamine substituted ethenes: An approach based on spin-flip time dependent density functional theory and optimally tuned range-separated hybrid functional Aarzoo,Andres S. Urbina,Lyudmila V. Slipchenko,Ram Kinkar Roy READ MORE > Recovering hidden degrees of freedom using Gaussian processes Georg Diez,Nele Dethloff,Gerhard Stock READ MORE > Dynamic correlations in a polar fluid: Confronting stochastic density functional theory to simulations Sleeba Varghese,Pierre Illien,Benjamin Rotenberg READ MORE > Quantum dynamics at conical intersections in solution. I. Multiplicative neural networks and thermofields Bartosz Błasiak,Dominik Brey,Rocco Martinazzo,Irene Burghardt READ MORE > Quantum dynamics at conical intersections in solution. II. Multiconfigurational wavefunction dynamics at finite temperature Bartosz Błasiak,Dominik Brey,Rocco Martinazzo,Irene Burghardt READ MORE > Advanced Langevin thermostats: Properties, extensions to rheology, and a lean momentum-conserving approach Shubham Agarwal,Sergey V. Sukhomlinov,Marc Honecker,Martin H. Müser READ MORE > The effect of bond functions on intermolecular interactions for van der Waals dimers of neon, methane, and perfluoromethane Bogdan V. Rutskoy,Georgiy K. Ozerov,Nadezhda N. Kleshchina,Dmitry S. Bezrukov READ MORE > The approximate second order coupled-cluster method based on a size-consistent Brillouin–Wigner partitioning Linus Bjarne Dittmer,Nikolay V. Tkachenko,Martin Head-Gordon READ MORE > Conformational sampling of seven-membered rings using extended puckering collective variables in metadynamics Mert Sagiroglugil,Alba Nin-Hill,Carme Rovira READ MORE > Evaluating the use of a machine learning simulator for structure–property prediction: A case study on disordered elastic networks Salman N. Salman,Sergey A. Shteingolts,Ron Levie,Dan Mendels READ MORE > Transient vibrational dynamics unveils the intricate mechanism of ultrafast photorelaxation in a molecular rotor Raoul Carfora,Alessio Petrone,Federico Coppola,Nadia Rega READ MORE > 1D transition metal oxide chains as a challenging model for ab initio calculations Jila Amini,Mojtaba Alaei,Stefano de Gironcoli READ MORE > Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron–phonon coupling, and electron–electron correlation. An application to NMR-based chiral discrimination Eduardo V. Ludeña,Jesus M. Ugalde,Xabier Lopez,Louis-S. Bouchard,Vladimiro Mujica READ MORE > Origin of 4′,6-diamidino-2-phenylindole (DAPI) fluorescence dynamics in solution and DNA minor groove binding: Unveiled by femtosecond broadband fluorescence, transient absorption, and theoretical calculations Qingwu Xiong,Xiaoyan Zeng,Alvis Tsz-Kit Law,Yicheng Huang,Mingliang Wang,Chensheng Ma,Wai-Ming Kwok READ MORE > Kinetic energy release distributions of multiply charged NOq+ (q = 2–7) molecular ions produced in collisions with 1.6 MeV Ar8+ ion beam Avijit Duley,Narendra Nath Dutta,Jatin Yadav,Rohit Tyagi,Sandeep B. Bari,C. P. Safvan,A. H. Kelkar READ MORE > On the photoluminescence theory in nanocrystalline silicon: A new improvement A. Ramírez-Porras,I. Prado-Bermúdez READ MORE > Structure and adsorption properties of Cu–Au nanoparticles in harsh reactive environments Anastasiia A. Mikhailova,Alexey P. Maltsev,Paulo C. D. Mendes,Fernando Buendia Zamudio,Artem R. Oganov,Sergey M. Kozlov READ MORE > Photoelectron spectroscopy and formation mechanism of Ta2N3−: Activation of N2 by Ta2N− Yong-Hang Zhang,Peng Wang,Kai-Wen Liu,Huai-Qian Wang,Hong-Guang Xu,Hui-Fang Li,Jia-Ming Zhang,Hao Zheng,Wei-Jun Zheng READ MORE > Structural insights into nitrile–methanol hydrogen-bonded complexes based on mass-selected infrared spectroscopy and theoretical calculations Yujian Li,Xuefei Wu,Qian-Rui Huang,Shenghui Xu,Xutao Chen,Jer-Lai Kuo,Min Xie,Yongjun Hu READ MORE > Bingel–Hirsch reaction on actinidofullerene U@C2v(9)-C82: Improved regioselectivity compared to lanthanide counterpart Daniel Torrens,Bei Li,Qin Wang,Laura Abella,Yang-Rong Yao,Josep M. Poblet,Ning Chen,Antonio Rodríguez-Fortea 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. 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