Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  October 2025 Topic Alert ALL ARTICLES > A snapshot of time-dependent density-functional theory Carsten A. Ullrich READ MORE > Are we there yet? Adventures on a road trip through machine learning as a computational chemist Heather J. Kulik READ MORE > Frequency-dependent polarizability for 1D periodic systems at coupled cluster with single and double excitations level Marco Caricato,Taylor Parsons,Michael J. Frisch,Julia Abdoullaeva READ MORE > Effect of active component in natural plant-based additive on mitigating wax deposition Amni Haslinda Alpandi,Hazlina Husin READ MORE > From noisy observables to accurate ground-state energies: A quantum–classical signal subspace approach with denoising Hardeep Bassi,Yizhi Shen,Harish S. Bhat,Roel Van Beeumen READ MORE > Intermolecular interactions of hydrogen-bonded complexes: IR absorption spectra and DFT calculations Gulshan Nurmurodova,Gulomhon Murodov,Gayrat Sharifov,Utkir Khujamov READ MORE > Magneto-optical properties of gamma irradiated potassium-aluminum-boron glasses with iron oxide additives Maysara Salakhitdinova,Oblokul Kuvandikov READ MORE > Experimental and DFT study of magnetic and electrical properties of the mineral pentlandite Oblokul Kuvandikov,Zokir Shodiev,Davron Imomnazarov,Jushkin Akhtamov READ MORE > Finding a plasma copolymerization fit that is "just right" using pentane and acrylic acid precursors Alexzandria Ledezma,Mollie Corbett,Bethany Yashkus,Mackenzie Jackson,Kristina D. Closser,Joshua M. Blechle,Morgan J. Hawker READ MORE > In silico self-assembly and complexation dynamics of cationic lipids with DNA nanocages to enhance lipofection Sandip Mandal,Dhiraj Bhatia,Prabal K. Maiti READ MORE > Development and transferability of neural-network models for plasma-surface interactions J. S. Draney,A. Z. Panagiotopoulos,D. B. Graves READ MORE > An alternative ground state of MnBi2Te4 obtained by magnetic annealing Abhinna Rajbanshi,Jie Xing,Dongliang Gong,Williams A. Shelton,Rongying Jin READ MORE > Molecular insight into hydrogen bulk nanobubbles with external static electric fields Jianping Yuan,Shiduo Wang,Haiqiao Wei,Gequn Shu,Jiaying Pan READ MORE > Calculation of three-temperature transport coefficients of helium plasma A. Boumeddane,S. Lias,L. Aissaoui,T. Chohra,M. T. Meftah READ MORE > Analytical representations of thermodynamic functions of Thomas–Fermi model S. V. G. Menon READ MORE > Heat transport and ionic dynamics in pure and mixed molten salts C. Cockrell,A. Dragović READ MORE > Thermodynamic, quantum efficiency, and photocatalytic properties of Cs2MZ6 (M = Ti, Zr, Hf; Z = Cl, I) double perovskites using DFT approach Muhammad Yar Khan,Muhammad Awais Jehangir,It Ee Lee,Qamar Wali,Tariq Usman,Mu Yang,Abdullah Al Souwaileh READ MORE > Fluorine doping of barium bismuthate by SF6 plasma L. Ceccon,I. Ahmed,M. Kaviani,J. Van de Vondel,G. Pourtois,C. Merckling READ MORE > Machine learning potential-based study of irradiation defect evolution in U–Mo–Nb ternary alloys Sida Xia,Jian Zhu,Wenguan Liu,Wenjie Li,Dan Sun,Xuekun Chen,Xijun Wu READ MORE > Kinetic modeling of dense gas flow with realistic potential Zemin Huang,Lei Wu READ MORE > Conformation-specific reactions of Criegee intermediates Chen-An Chung,Tang-Yu Kao,Yuan-Pern Lee READ MORE > Correct quantification of oxygen vacancies in ferroelectric hafnia L. Pérez Ramírez,T. Iung,V. Yadav,C. Lubin,U. Schroeder,F. Wunderwald,L. Azevedo Antunes,A. Kersch,T. C. Back,C. Weiland,M. Gros-Jean,N. Barrett READ MORE > Computation of the heat capacity of water from first principles Motoyuki Shiga,Jan Elsner,Jörg Behler,Bo Thomsen READ MORE > Levy–Perdew–Sahni equation and its application to perform atomic calculations Rabeet Singh,Ashish Kumar,Manoj K. Harbola READ MORE > Ab initio study of the far infrared spectrum and gas phase formation reactions of methyl ethyl ketone (CH3–CO–CH2–CH3) Samira Dalbouha,Victoria Gámez,Muneerah Mogren Al Mogren,María Luisa Senent READ MORE > Interaction at pre-bonding distances and bond formation for open p-shell atoms with different orientations of their angular momenta Aleksandra Foerster,O. I. Obolensky,Bang C. Huynh,T. P. Doerr,Yi-Kuo Yu READ MORE > How special are the dynamics of deep eutectic solvents? A look at the prototypical case of ethaline Mohammad Nadim Kamar,Armin Mozhdehei,Basma Dupont,Ronan Lefort,Alain Moréac,Jacques Ollivier,Markus Appel,Denis Morineau READ MORE > Understanding the heterogeneous nucleation of ice on silver iodide using deep potential molecular dynamics Yaochen Yu,Haiyang Niu READ MORE > Self-assembled hemimicelles of perfluoroalkylalkanes: How chain length, shape, and dipole determine internal structure. A new (geometrical + electrostatic) model Pedro Silva,Gonçalo M. C. Silva,Pedro Morgado,Marie-Claude Fauré,Michel Goldmann,Eduardo J. M. Filipe READ MORE > Interfacial charge transfer and oxygen activation in phosphorus-doped g-C3N4/MoS2 quantum dot heterostructures: A first-principles and photocatalytic study Tianzhu Yu,Zhaoxiong Yan,Changle Li,Xianfeng Yang,Mei Jin,Zhihua Xu READ MORE > Incorporating the molecular-scale into a hydrodynamic description of confined aqueous systems Haoyuan Shi,Christopher J. Mundy,Gregory K. Schenter,Jaehun Chun READ MORE > Interplay of tail length and confinement in the formation of interior loops in flexible chains Vrinda Garg,Rejoy Mathew,Kunal Rai,Jaeoh Shin,Surya K. Ghosh READ MORE > Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages Alan J. H. McGaughey,Lucas Lindsay,Hua Bao,Tomu Hamakawa,Rinkle Juneja,Shouhang Li,Wu Li,Ryota Masuki,Fanchen Meng,Han Meng,Tribhuwan Pandey,Cheng Shao,Junichiro Shiomi,Terumasa Tadano,Atsushi Togo,Ao Wang,Xinyu Zhang READ MORE > Optical transitions between entangled electron–phonon states in silicon Yael Gutiérrez,Mateusz Rebarz,Christoph Cobet,Josef Resl,Saúl Vázquez-Miranda,Shirly Espinoza,Kurt Hingerl READ MORE > Two-dimensional metals thickness scaling effect on electrical contact in metal–semiconductor junctions: Carrier transport and ultrafast dynamics study Zifan Niu,Wenchao Shan,Xinxin Wang,Xiuyun Zhang,Anqi Shi,Ying Zhang,Xianghong Niu READ MORE > Role of TiO2 as a cathode buffer layer for minimizing electron injection barrier at the Co/Alq3 interface Vaishali Phatak Londhe,Suvankar Chakraverty,Ajay Gupta,Suwarna Datar READ MORE > Fast ionic conductivity by thermal treatment with ultralow electronic transport in solid-state electrolyte Na3YCl6 Tae-Il Ri,Suk-Gyong Hwang,Jin-Song Kim,Kum-Chol Ri,Chol-Jun Yu READ MORE > Dipole-molecular buffer interface engineering for mitigating hole injection barrier and interface defect in high-efficiency quasi-2D blue perovskite light-emitting diodes Hongxin Liu,Zhewei Li,Yuxia Mei,Min Gong,Sijie Zhang READ MORE > Structural landscape of two-dimensional phases in group II–VI semiconductors Yimu Yang,Yuan Yan,Minglei Sun,Yinchang Ma,Qiuhan Chen,Jefferson Zhe Liu READ MORE > Observation of excess polar magneto-optical Kerr effect signals in asymmetric Co/Tb-multilayers Carmen Martín Valderrama,Mikel Quintana,Kazuhiko Tokunaga,Yoav Urbina,Yuichiro Kurokawa,Paolo Vavassori,Hiromi Yuasa,Andreas Berger READ MORE > Ferroelectricity of wurtzite Be1−xMgxO from first-principles calculation Yen-Chun Huang,Cheng-Wei Lee,Tien-Anh Nguyen,Emmanouil Kioupakis,Sieun Chae READ MORE > Anomalous valley Hall effect in two-dimensional multiferroic V2N2O semiconductor Caijia Sun,Yiyu Sun,Haoshen Ye,Yijie Zhu,Leiming Chen,Huichao Li,G. P. Zhang,Jianli Wang READ MORE > Optical phonon-driven modulation of interlayer thermal transport in stacked diamane Youtong Su,Shihan Yan,Kai Ren,Wenwu Jiang,Huasong Qin READ MORE > First-principles prediction of symmetry-enforced multifold fermionic and bosonic degeneracies in M3Sn (M = V, Nb) compounds Jay Panchal,Saurav Patel,Prafulla K. Jha READ MORE > How thermophoresis deepens the trapping potential of optical tweezers: A quantitative analysis using Brownian dynamics simulations Koki Ide,Tetsuro Tsuji,Takayuki Suzuki,Syoji Ito,Kenji Setoura READ MORE > A microscopic study into the role of grain boundaries in field-assisted protrusion growth and potential for current fluctuations in electron nanoemitters Y. M. Pokhrel,A. L. Garner,R. P. Joshi READ MORE > Binder-free Co9S8/Ni7S6 heterostructure electrodes via one-step electrodeposition for high-performance coplanar micro-supercapacitors on paper Chi Zhang,Weixuan Shao,Jujian Liao,Di Wu,Xiaoxia Yao,Guannan Peng,Bo Liang,Mohammadreza Shokouhimehr,Zhengchun Liu READ MORE > Phonon-mediated synergistic coupling induced superconductivity in 2D Mn3B5: A first-principles prediction Han Fu,Hongxing Jiang,Wanting Han,Yaming Sun,Lihua Yang,Xin Qu READ MORE > High-performance van der Waals MTJs with graphene barrier and Fe3GaTe2 electrodes Hao Yuan,Jiamin Zhou,Ruiren Liu,Ru Zhang,Jingjing He,Xiaxia Liao,Yangbo Zhou,Xiaohong Yan,Lei Shen,Jiaren Yuan READ MORE > GPU acceleration for simulations of large-scale identical particles based on path integral molecular dynamics Yunuo Xiong READ MORE > Follow us on social media   Copyright © 2025 AIP Publishing. 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