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 > Orbital motion of primordial black holes crossing Sun-like stars Vitorio A. De Lorenci,David I. Kaiser,Patrick Peter READ MORE > Optical properties of cadmium oxide thin films deposited by spray pyrolysis on polymer flexible substrates M. G. Faraj,Hawbash H. Karim READ MORE > First principle computation of polyethyleneoxide-ZnO nanocomposite: Electronic and optical properties S. A. Shihab,A. M. Ali,Z. J. Sweah READ MORE > Experimental and theoretical examination of 2-(thiophen-2 yl) ethanamine as mild steel corrosion inhibitors in acidic conditions using DFT computational analysis Sarah Badri Jasim,Alaa N. Kurdi,Mohammed Rashid Znad,Athra G. Sager,Raheem A. H. Al-Uqaily,Subhi A. H. Al-Bayaty,Watheq Naser Hussein READ MORE > An experimental and theoretical DFT investigation on the inhibition of copper corrosion in acidic settings by the chemical compound 2-iodobenzothiophene Blqees Raheem Odhafa,Israa Sattar Gatea,Mohammed Mahdi Mohammed,Athra G. Sager,Raheem A. H. Al-Uqaily,Subhi A. H. Al-Bayaty,Watheq Naser Hussein READ MORE > Impact of an organic corrosion inhibitor 2-aminopyridine as a biocide on microbiological corrosion in mild steel in media of microorganism reduce sulfu; experimental and DFT Lamis Mohamed Othman,Ali Salim Shaway,Saif Ahmed Hussein,Athra G. Sager,Raheem A. H. Al-Uqaily,Subhi A. H. Al-Bayaty,Watheq Naser Hussein READ MORE > Synthesis, characterization and DFT evaluation of a new diorganyltelluride dibromide, diorganyltelluride and diorganylditelluride based on (Z)-(4((benzo[c] [1,2,5] selenadiazol-5-yl(phenyl)methylene)amino) phenyl) mercury(II) chloride Haider Shanshool Mohammed,Nuha Hussain Al-Saadawy READ MORE > Design, synthesis and molecular docking analysis of new 1,2,3-triazole derivatives for potential anti-breast cancer activity Hawraa Abdul Kadhim Mazyed,Huda Nahi Tehewel,Asstabraq Mohsin Yasir,Riyadh J. Nahi,Shaymaa Adil Mohammed READ MORE > A theoretical investigation of the electronic and molecular properties of Zn3Se3-EDTA in nanostructures using DFT methodology Sharmeen Sahib Hussein,Aula M. Al Hindawi,Jihan H. Abdulameer READ MORE > Artificial intelligence in structural biology: Preface George N. Phillips, Jr.,Charles W. Carter, Jr. READ MORE > Predicting global warming potential: A self-training and ensemble machine learning approach Sungyong Park,Sung-Woo Park,Jinhee Lee READ MORE > Theoretical explanation for doping dependence of lattice constants in Ge:B films: Revealing nanoscale impurity types from macroscopic perspective Junyu Chang,Hongcheng Jiang,Yue Li,Caile Wang,Zhengjie Wu,Xiyan Chang,Liyu Chen,Dong Han,Hui Cong,Chi Xu,Huixiong Deng,Chunlai Xue READ MORE > Interfacial transport of CO2/CH4 in hydroxylated silica nanopores: Implications for CO2-enhanced gas recovery Ning Fan,Fengpeng Lai,Zhenyu Wu,Xinhua Zhou,Zhichao Liu READ MORE > The mass transfer behaviors and mechanisms of CO2–oil phase in quartz confined nano-space: Insights from molecular dynamics simulations Cheng Qian (钱程),钱程,Zhenhua Rui (芮振华),芮振华,Kai Du (都凯),都凯,Yang Zhao (赵阳),赵阳,Fengyuan Zhang (张凤远),张凤远,Lu Lin (林绿),林绿,Tayfun Babadagli READ MORE > Velocity map imaging spectrometer optimized for reduction of background electrons from scattered UV light Nicolas Ladda,Fabian Westmeier,Sagnik Das,Wilfried Dreher,Simon T. Ranecky,Tonio Rosen,Krishna Kant Singh,Till Jakob Stehling,Sudheendran Vasudevan,Hendrike Braun,Thomas Baumert,Jochen Mikosch,Arne Senftleben READ MORE > Cantilever-based optical interfacial force microscope in liquid using photothermal actuation Byung I. Kim READ MORE > Influence of electron density and gas temperature on the streamer discharge process of air spark switch Shichao Zheng,Chuanjian Cao,Linlin Ma,Rongrong Sun READ MORE > Exploring the dynamics of a generalized Burgers–Fisher model with advection and diffusion utilizing finite volume and finite difference strategies Muhammad Saqib,Muzammal Saleem,Muhammad Abdullah,Shahid Hasnain,Muhammad Farman,Mohamed Hafez READ MORE > Interplay of coil–globule transitions and aggregation in homopolymer aqueous solutions: Simulation and topological insights Junichi Komatsu,Kenichiro Koga,Jonas Berx READ MORE > ABACUS: An electronic structure analysis package for the AI era Weiqing Zhou,Daye Zheng,Qianrui Liu,Denghui Lu,Yu Liu,Peize Lin,Yike Huang,Xingliang Peng,Jie J. Bao,Chun Cai,Zuxin Jin,Jing Wu,Haochong Zhang,Gan Jin,Yuyang Ji,Zhenxiong Shen,Xiaohui Liu,Liang Sun,Yu Cao,Menglin Sun,Jianchuan Liu,Tao Chen,Renxi Liu,Yuanbo Li,Haozhi Han,Xinyuan Liang,Taoni Bao,Zichao Deng,Tao Liu,Nuo Chen,Hongxu Ren,Xiaoyang Zhang,Zhaoqing Liu,Yiwei Fu,Maochang Liu,Zhuoyuan Li,Tongqi Wen,Zechen Tang,Yong Xu,Wenhui Duan,Xiaoyang Wang,Qiangqiang Gu,Fu-Zhi Dai,Qijing Zheng,Yang Zhong,Hongjun Xiang,Xingao Gong,Jin Zhao,Yuzhi Zhang,Qi Ou,Hong Jiang,Shi Liu,Ben Xu,Shenzhen Xu,Xinguo Ren,Lixin He,Linfeng Zhang,Mohan Chen READ MORE > Chern number-bandgap tunable quantum anomalous Hall effect in two-dimensional 1T-LaN2 Finantius E. M. Rahangiar,Eddwi H. Hasdeo,Muhammad Darwis Umar,Moh. Adhib Ulil Absor READ MORE > Transport energy concept as a unifying framework for hopping conductivity in disordered organic semiconductors Mehdi Ansari-Rad READ MORE > Non-Markovian waiting-time distribution for electron transport through a vibrating molecular junction Hongzhe Zhao,Yi Ding,Jinggui Tang,Gabriel Ouma Paul,Francis Okoth Awiti,Elijah Omollo Ayieta,Szabolcs Kelemen,Yuguo Su,Slobodan Radošević,Georg Engelhardt,JunYan Luo READ MORE > Understanding failures in electronic structure methods arising from the geometric phase effect Eirik F. Kjønstad,Henrik Koch READ MORE > Why good quality water models have a surprisingly wide range of dielectric constants Víctor Cruces Chamorro,Pavel Jungwirth,Hector Martinez-Seara READ MORE > Reduced-cost relativistic equation-of-motion coupled cluster method based on frozen natural spinors: A state-specific approach Tamoghna Mukhopadhyay,Mrinal Thapa,Somesh Chamoli,Xubo Wang,Chaoqun Zhang,Malaya K. Nayak,Achintya Kumar Dutta READ MORE > Non-equilibrium lifetimes of DNA under electronic current in a molecular junction Julian A. Lawn,Nicholas S. Davis,Daniel S. Kosov READ MORE > Efficient optimization of low-rank antisymmetric product of geminals wavefunction using the direct Givens rotation method Airi Kawasaki,Rei Oshima,Naoki Nakatani,Hiromi Nakai READ MORE > Hypergraph-based models of random chemical reaction networks: Conservation laws, connectivity, and percolation Shesha Gopal Marehalli Srinivas,Massimiliano Esposito,Nahuel Freitas READ MORE > Quantumness of classical-trajectory-based methods for vibrational spectroscopy Jia-Xi Zeng,Riccardo Conte,Michele Ceotto READ MORE > Load-balanced diffusion Monte Carlo method with lattice regularization Kousuke Nakano,Sandro Sorella,Michele Casula READ MORE > First-principles insights into vacancy-induced thermal conductivity suppression in 2D MoS2 and MoSe2 Nurul Ahad Akil,Ning Zhang READ MORE > Exploring the intra- and intermolecular disulfide-centered non-covalent interactions in methyl allyl disulfide and its complex with water Xiaolong Li,Wenqi Lv,Jens-Uwe Grabow,Gang Feng READ MORE > Electron impact study for CH2F2 over a wide energy range (0.1–5000 eV) Smruti Parikh,Nirali Bhavsar,Sagar Vadhel,Tejas Jani,Minaxi Vinodkumar,Chetan Limbachiya READ MORE > A novel probe of photochemical reaction mechanisms of sulfine from vertical and adiabatic excitations: Nonadiabatic molecular dynamics simulation Yazhen Li,Fengyi Liu,Jun Gao,Chaoyuan Zhu READ MORE > Thermochemical properties of small rhenium molecules: ReC, ReN, ReO, ReS, and ReC2 Kimberly H. Tomchak,Erick Tieu,Thomas T. Kawagoe,Jordan Derbidge,Keith T. Clark,Michael D. Morse,Bradley Welch,Angela K. Wilson READ MORE > Decoherence of Morse oscillator in the presence of dissipationless environment Titir Mukherjee,Arnab Acharya,Sushanta Dattagupta READ MORE > Magnetic Co-tip control of quantum states in a triple-decker sandwich molecule: Mechanistic insights from DFT/HEOM simulations Xiaoli Wang,Longqing Yang,Ping Wu,Xinru Zhu,Yaqin Tian,Zhen Li,Zhongmin Liu,Yuexing Zhang READ MORE > An internally contracted multireference coupled cluster treatment of the CO ground state in a wide range of internuclear distances Igor M. Savelyev,Alexander V. Oleynichenko,Mikhail I. Losev,Andréi Zaitsevskii,Andrey V. Stolyarov,Vladimir V. Meshkov,Vladimir M. Shabaev READ MORE > Non-resonant elastic and inelastic x-ray scattering study of nitrous oxide Jin-Feng Chen,Li-Han Wang,Tao Xiong,Rui-Qi Tang,Shuai Yan,Ke Yang,Lin-Fan Zhu READ MORE > Master equation study of three-body recombination of nitrogen and oxygen in non-equilibrium hypersonic flows Aakanksha Notey,Sung Min Jo,Marco Panesi READ MORE > Simulation of organic liquid and glass: Results for ortho-terphenyl (OTP) and curve fitting David Rigby,Clive M. Freeman READ MORE > On the entropic driving force of the contact-minimum configuration of two large Lennard-Jones particles in TIP4P/2005 water Fiorella Mancini,Giuseppe Graziano READ MORE > Effects of solvation structure, aggregation, and dynamic heterogeneity in highly concentrated electrolytes Catarina I. Sousa da Silva,José Nuno Canongia Lopes,Karina Shimizu,Adilson Alves de Freitas READ MORE > Pressure-dependent structure of neat liquid methanol, CH3OH: Molecular dynamics simulations with various united atom-type potentials Imre Bakó,László Pusztai,Orest Pizio READ MORE > Ion solvation under gigapascal pressure Zhuanfang Jing,Toshio Yamaguchi,Shinichi Machida,Takanori Hattori,Yongquan Zhou READ MORE > Confinement-controlled selective CO2 insertion into a dicopper dihydride core: A multiscale mechanistic study Jack T. Fuller, III,Evan A. Patrick,Gregory K. Schenter,Bojana Ginovska,Ba L. Tran,Simone Raugei READ MORE > Effects of geometric parameters and wettability on pattern collapse in nanoscale systems Yang Wang,Fuliang Wang READ MORE > Assessing properties of Al and Ga dopants in ZnSe Kelsey J. Mirrielees,Yifeng Wu,Douglas L. Irving READ MORE > Giant second-harmonic generation in two-dimensional flexible materials CuBiP2X6 (X = S, Se) for azimuthal-angle-dependent tunable nonlinear photonic devices Lipeng Zhu,Delin Wei,Yu Zhou,Haochen Jiang,Qixiang Yin,Maolin Zeng,Yipeng Zheng,Kaili Ren,Qiyi Zhao 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. 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