Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  November 2025 Topic Alert ALL ARTICLES > Acoustic cavitation enhances binding and compaction in methylene blue-bovine serum albumin complex Shiwei Chen,Jiahao Li,Chennan Zheng,Changchun Hao READ MORE > Ultrahigh strength of cage-like polymeric nitrogen surpassing diamond under high pressure Hui Liang,Di Wang,Rui Xu,Hao Chen,Dan Zhou,Yunwei Zhang,Quan Li READ MORE > Theoretical and experimental investigation of structural and vibrational properties of 2-Bromobenzonitrile J. Sunil,K. Srishailam READ MORE > Analysis of blood group on plastic using infrared spectrosopy through chemometrics approach Muhammad Taufik,Desri Utary,Mariany Razali,Zul Alfian,Boby Cahyady,Endang Susilawati,Afniwati Afniwati READ MORE > Molecular structure and vibrational properties of 1, 3-dihydroxybenzene using experimental and theoretical methods Ch. Ashok,K. Srishailam,P. Venkata Ramana Rao READ MORE > Synthesis, characterization and structure property activity relationship studies of nickel ferrite nanostructures Ghazouan Mahmood Abdelghani,Ali Ben Ahmed,Aseel Basim Al-Zubaidi READ MORE > Structural and vibrational characteristics of 1,4-dihydroxybenzene: A spectroscopic exploration using density functional theory Ch. Spandana,K. Srishailam,P. Venkata Ramana Rao READ MORE > Molecular structure, FT-IR and FT raman spectroscopic characterization of 2-aminobenzonitrile using DFT methods S. Radhika,K. Srishailam READ MORE > Preparation and magnetic properties of NiCuZnFe2O4 nano composite with carbon nano tube for effective EMI shielding applications Amancha Thirupathi,T. Srikanth READ MORE > Site-specific structural and vibrational properties of Zr-doped BiFeO3 M. Vandana,S. Leelashree,Teneti Pullarao,Pittala Suresh READ MORE > Comprehensive analysis of structural, electrical, and optical properties in 2D pentagonal NiAs2 P. Srujana,P. Saleem Akram,R. Santosh READ MORE > Radiation shielding and optical investigations of Ni2+ : LLPB glasses Jyothi Budida,Ch. Srinivasa Rao,Ravi Kumar Guntu READ MORE > Structural analysis and material characterstics of bismuth (III) sulfide for nano electronics R. Santosh,J. Sravanthi,P. Balaraju,P. Sricharan,P. Sandeep Kumar READ MORE > Structural analysis and material characteristics of bismuth selenide for nanoelectronics Jalasutram Sravanthi,Routu Santosh,Doppalapudi Praveen Kumar,Kotteda Sai Chandu,Edubilli Madhavan READ MORE > From QM/MM to ML/MM: A new era in multiscale modeling Juan Santiago Grassano,Ignacio Pickering,Adrian E. Roitberg,Dario A. Estrin,Jonathan A. Semelak READ MORE > Femtosecond-laser-induced folding dynamics in multilayer hexagonal boron nitride revealed by time-resolved microscopy Chuan Yu,Beiyao Guo,Yitong Zhu,Kuanwei Chen,Shangyan Chen READ MORE > Array of mini-graphene-silicon solar cells intermittently recharges storage capacitors powering a temperature sensor Ashaduzzaman,Syed M. Rahman,Md R. Kabir,James M. Mangum,Hung Do,Gordon Carichner,David Blaauw,P. M. Thibado READ MORE > Kinetic analysis and steric-hindrance effects in thermal atomic layer deposition of high-purity cobalt films with dicobalt hexacarbonyl tert-butylacetylene as the precursor Jun Yamaguchi,Noboru Sato,Naoki Tamaoki,Atsuhiro Tsukune,Takeshi Momose,Yukihiro Shimogaki READ MORE > The hydrogen sublattice in hydrated molybdenum trioxides: Insight from multi-energy neutron scattering Kacper Drużbicki,Erwin Lalik,Robert Kosydar,Matthias Gutmann,Ivan da Silva,Svemir Rudić,Fabio Orlandi,Dmitry Khalyavin,Pascal Manuel,Matthew Krzystyniak READ MORE > Molecular docking of new CHK-1 inhibitor as anti-ovarian cancer Henny Sri Wahyuni,Masfria Masfria,Daryono Hadi Tjahjono,Poppy Anjelisa Zaitun Hasibuan READ MORE > Growth of tetragonal PtO by molecular-beam epitaxy and its integration into β-Ga2O3 Schottky diodes Felix V. E. Hensling,Christopher T. Parzyck,Bennett Cromer,Md. Abdullah Al Mamun,Y. Eren Suyolcu,L. Kalaydjian,Indra Subedi,Jisung Park,Kathy Azizie,Qi Song,Peter A. van Aken,Nikolas J. Podraza,Kyeongjae Cho,Debdeep Jena,Huili G. Xing,Kyle M. Shen,Darrell G. Schlom,Patrick Vogt READ MORE > Direct observation of skyrmions by Lorentz TEM and evaluation of SOT efficiency in Pt/Gd/Co/Ni laminated systems Lin Zhang,Kazuhiko Tokunaga,Yuichiro Kurokawa,Takehiro Tamaoka,Yuto Tomita,Yasukazu Murakami,Hiromi Yuasa READ MORE > Electrohydrodynamic charge depletion at EMIM-EtSO4 interfaces: Atomistic mechanisms of emission mode transitions under electric fields Wenyong He (何文勇),何文勇,Lipeng Su (苏利鹏),苏利鹏,Zhaopu Yao (姚兆普),姚兆普,Shuqiang Cui (崔树强),崔树强,Tiegen Fang (方铁根),方铁根,Shuiqing Li (李水清),李水清 READ MORE > Research on the influence of hardness-indicating ions on the wetting characteristics of coal dust by surfactant fluids Rupeng Zhai,Hongbao Zhao,Hongwei Zhang,Hailin Jia,Changwan Gu READ MORE > Molecular dynamics investigation of the aqueous film barrier to CO2 transport and miscibility with oil for geological storage and enhanced oil recovery processes Yongmao Hao,Lanqing Yang,Shiyuan Zhan,Zongfa Li,Guangzhong Lv,Yongquan Sun,Ran Liu,Juan Wang,Fan Yang READ MORE > Casimir-like effect induced by collective gap-electrons excitations M. Akbari-Moghanjoughi READ MORE > The critical role of mineral heterogeneity in low-salinity water flooding in tight sandstones: Insights from molecular dynamics simulations Maozong Gan,Yuetian Liu,Ruicheng Zhao,Pingtian Fan,Liang Xue,Fuguo Xiang READ MORE > A self-consistent electrostatic electrified shallow water model for charged liquid surface dynamics S. Suzuki,M. N. Shneider,K. Hara READ MORE > Self-transformation approach for forced 2DOF damped nonlinear dynamical systems Yusry O. El-Dib,Wedad Albalawi,B. B. Mouhammadoul READ MORE > Arbitrary amplitude ion-acoustic solitary and shock waves in an unmagnetized electron–proton–ion nonthermal plasma Weaam Alhejaili,Muhammad Khalid,Sahibzada I. H. Bacha,Alim Alim,Samir A. El-Tantawy READ MORE > Shear strength of a refractory high entropy alloy MoNbTaVW under high pressure Hunter Kantelis,Seth Iwan,Cheng-Chien Chen,Kallol Chakrabarty,Melissa Sims,Yogesh K. Vohra READ MORE > How cryogenic surface properties govern CO2 crystal nucleation: Molecular simulations of lattice constants and wettability effects Rui He (何蕊),何蕊,Ze-Yu Ren (任泽宇),任泽宇,Jie-Wen Deng (邓杰文),邓杰文,Bing-Bing Wang (王兵兵),王兵兵,Hao-Ran Li (李浩然),李浩然 READ MORE > A review on the physics of phase transition in vanadium-sesquioxide thin-films and their synchrotron-based electronic structures Ashutosh Kumar READ MORE > Fast, modular, and differentiable framework for machine learning-enhanced molecular simulations Henrik Christiansen,Takashi Maruyama,Federico Errica,Viktor Zaverkin,Makoto Takamoto,Francesco Alesiani READ MORE > Mn3−xZnxTa2O8: Inducing multiferroelectricity in a linear magnetoelectric material Antoine Maignan,Fabien Veillon,Christine Martin READ MORE > Rigorous quantum calculations for atom–molecule chemical reactions in electric fields: From single to multiple partial wave regimes Timur V. Tscherbul,Roman V. Krems READ MORE > Machine-learning-enhanced density functional theory calculations Yalun Zheng,Yang Zhou,Yiling Zhu,Yuan Zhuang,ChiYung Yam,Zi-Hao Chen,Zipeng An,Xiao Zheng,Ziyang Hu,GuanHua Chen READ MORE > Extended molecular eigenmodes treatment of dipole–dipole NMR relaxation in real fluids Thiago J. Pinheiro dos Santos,Betul Orcan-Ekmekci,Walter G. Chapman,Philip M. Singer,Dilipkumar N. Asthagiri READ MORE > cQTP25: A new exchange–correlation functional for core-electron ionization energy Rodrigo A. Mendes,Nathanael J. King,Alex Brown,Rodney J. Bartlett,Mariusz Klobukowski READ MORE > Open quantum dynamics theory for Coulomb potentials: Hierarchical equations of motion for atomic orbitals (AO-HEOM) Yankai Zhang,Yoshitaka Tanimura READ MORE > Probing the partition function for temperature-dependent potentials with nested sampling Lune Maillard,Philippe Depondt,Fabio Finocchi,Simon Huppert,Thomas Plé,Julien Salomon,Martino Trassinelli READ MORE > A foundation model for atomistic materials chemistry Ilyes Batatia,Philipp Benner,Yuan Chiang,Alin M. Elena,Dávid P. Kovács,Janosh Riebesell,Xavier R. Advincula,Mark Asta,Matthew Avaylon,William J. Baldwin,Fabian Berger,Noam Bernstein,Arghya Bhowmik,Filippo Bigi,Samuel M. Blau,Vlad Cărare,Michele Ceriotti,Sanggyu Chong,James P. Darby,Sandip De,Flaviano Della Pia,Volker L. Deringer,Rokas Elijošius,Zakariya El-Machachi,Edvin Fako,Fabio Falcioni,Andrea C. Ferrari,John L. A. Gardner,Mikołaj J. Gawkowski,Annalena Genreith-Schriever,Janine George,Rhys E. A. Goodall,Jonas Grandel,Clare P. Grey,Petr Grigorev,Shuang Han,Will Handley,Hendrik H. Heenen,Kersti Hermansson,Cheuk Hin Ho,Stephan Hofmann,Christian Holm,Jad Jaafar,Konstantin S. Jakob,Hyunwook Jung,Venkat Kapil,Aaron D. Kaplan,Nima Karimitari,James R. Kermode,Panagiotis Kourtis,Namu Kroupa,Jolla Kullgren,Matthew C. Kuner,Domantas Kuryla,Guoda Liepuoniute,Chen Lin,Johannes T. Margraf,Ioan-Bogdan Magdău,Angelos Michaelides,J. Harry Moore,Aakash A. Naik,Samuel P. Niblett,Sam Walton Norwood,Niamh O'Neill,Christoph Ortner,Kristin A. Persson,Karsten Reuter,Andrew S. Rosen,Louise A. M. Rosset,Lars L. Schaaf,Christoph Schran,Benjamin X. Shi,Eric Sivonxay,Tamás K. Stenczel,Christopher Sutton,Viktor Svahn,Thomas D. Swinburne,Jules Tilly,Cas van der Oord,Santiago Vargas,Eszter Varga-Umbrich,Tejs Vegge,Martin Vondrák,Yangshuai Wang,William C. Witt,Thomas Wolf,Fabian Zills,Gábor Csányi READ MORE > It matters which double-hybrid is applied: On the sensitivity of singlet–triplet energy gaps in MR-TADF emitters to the ingredients of new models Tahereh Izadkhast,Mojtaba Alipour READ MORE > Phenomenological determination of the isomerization transition state energy of carbonyl sulfide Amine Rafik,Jamil Khalouf-Rivera,Francisco Pérez-Bernal,Khadija Marakchi,Miguel Carvajal READ MORE > Analysis and simulation of generalized Langevin equations with non-Gaussian orthogonal forces Henrik Kiefer,Benjamin J. A. Héry,Lucas Tepper,Benjamin A. Dalton,Cihan Ayaz,Roland R. Netz READ MORE > Machine learning-enhanced multiple time-step ab initio molecular dynamics François Mouvet,Nicholas J. Browning,Pablo Baudin,Elisa Liberatore,Ursula Rothlisberger READ MORE > Realization of heptagonal pyramidal octacoordination in highly robust [OB–M©B7O7]− (M = Co, Rh, Ir) complexes via boron–oxygen synergy Bo Jin,Zai-Ran Wang,Yan-Bo Wu READ MORE > Transport of p–n junction in complex honeycomb lattice Yao Zhang,Xing Wang,Yu-Xian Li READ MORE > Stabilization mechanisms in the cluster: A quantum Monte Carlo study of electron delocalization and correlation B. G. A. Brito,L. Cândido,G.-Q. Hai READ MORE > D2O trimer: Intermolecular vibration-tunneling states, low-frequency spectrum, and the effects of the three-body interactions from rigorous 12D quantum calculations Irén Simkó,Peter M. Felker,Zlatko Bačić 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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