Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  June 2025 Topic Alert ALL ARTICLES > Linear viscoelasticity of sulfonated polystyrene ionomers based on bivalent cations Yuxuan Pei,Chongwen Huang,Ying Wang,Quan Chen READ MORE > Bound electron states in a charged chain within the Dirac description Alexander Eremko,Larissa Brizhik,Vadim Loktev READ MORE > Topological gap solitons in equidistant lithium niobate waveguide arrays Andrey V. Gorbach READ MORE > Traveling antiferromagnetic domain walls in a magnetic field G. Theodorou,S. Komineas READ MORE > Quantum sensing enhancement through a nuclear spin register in nitrogen-vacancy centers in diamond Jonathan Kenny,Feifei Zhou,Ruihua He,Fedor Jelezko,Teck Seng Koh,Weibo Gao READ MORE > Isolated Bi-directional DC-DC converter for V2V technology Allen John,Amith Regi Thelakkattu,Nissin Sara Abraham,Rintu Shajan Philip,Caroline Ann Sam,Jegathesan Varghese READ MORE > Optimizing surface design via nanodroplet dynamics on inclined wettability gradients Mingjun Liao (廖明俊),廖明俊,Xinquan Ren (任薪全),任薪全,Baihan Wang (王柏涵),王柏涵,Hao Wang (王昊),王昊,Wenpeng Hong (洪文鹏),洪文鹏,Fangfang Xie (解芳芳),解芳芳 READ MORE > Viscoelastic flow instability in planar shear flow Ivan S. Novikau,Sofia S. Kantorovich,Sebastian A. Altmeyer READ MORE > Numerical simulation of particle distribution characteristics and spatiotemporal disorder under the influence of various modified pitched blade turbine impellers Haowen Tang,Shibo Wang,Naituan Wei,Jianfu Li,Tianjie Wang,Hua Wang READ MORE > Structural optimization of single-strand crucible for planar flow casting: Simulation and application study Pu Wang (王璞),王璞,Wenwen Feng (冯文文),冯文文,Lin Yuan (袁粼),袁粼,Jiaquan Zhang (张家泉),张家泉 READ MORE > Optimizing the thermoelectric transport properties of bilayer phosphorene through biaxial strain engineering Guiqing Zhang,Hongqiang Liu,Jun Li READ MORE > First-principles study on the electronic structures and optical properties of Ag (111), Ag (111)/AZO (002), and ZnO (002)/Ag (111) You Yu,Shuhao Huang,Caihong Liu,Lijuan Tang,Tixian Zeng,Zhiqiang Du,Yanhong Shen READ MORE > Simulation study of template matching authentication technology based on nuclear resonance fluorescence Man Zhou,Yu Wang,Qifan Chen,Quanhu Zhang READ MORE > Three-dimensional imaging of nanoplasma by momentum-to-position mapping Xu Han,Jiawang Guo,Xiang Huang,Hao Huang,Xianglong Fu,Kunlong Liu,Qingbin Zhang,Peixiang Lu READ MORE > 40 Years of colloidal nanocrystals in JCP Liwei Chen,Gordana Dukovic,Todd D. Krauss READ MORE > Spin-polarized alkali-metal trimers revisited J. Klimeš,P. Soldán READ MORE > Probing the vibrational modes and Fano resonance of gold nanoparticles decorated MoS2 nanoflakes using Raman spectroscopy Susmitha Balagopalan,B. Karthikeyan READ MORE > Axial heterogeneity in low-frequency nonthermal plasma: Pump-induced flow asymmetries on electron–ion transport dynamics Xujie Liu,Qingshun Bai,Caizhen Yao,Yuhai Li,Longfei Niu,Xinxiang Miao,Xueshi Xu,Rongqi Shen READ MORE > Monolayer h-TiX: Intrinsic ferrovalley materials in a honeycomb lattice Jiajun Zhu,Heyun Zhao,Wanbiao Hu READ MORE > From all-atom to rigid monomer treatment of molecular clusters João V. M. Pimentel,Vladimir A. Mandelshtam READ MORE > Higher order relationships in the canonical ensemble for local reactivity indices José Muñoz-Espinoza READ MORE > Fast calculation of the permittivities of gold thin films in the frequency range of 0–6 eV A. S. Fedorov,A. S. Teplinskaia READ MORE > Increasing the lifetime of polymer dielectrics in an AC field by using phosphorescent dopants: Theoretical justifications and numerical simulation V. A. Pakhotin,S. E. Semenov,N. T. Sudar READ MORE > Noncollinear generalization of nonlocal pure exchange–correlation functionals Tai Wang,Hao Li,Zhichen Pu,Yi Qin Gao,Yunlong Xiao READ MORE > Theoretical investigation into the interaction mechanism of hexavalent americium with covalent organic framework (PyN-DAB) Lin Wen,Meiduo Wu,Yuqing Li,Peng Li,Jie Ma READ MORE > The bond capacity electronegativity equilibration charge model (EEQBC) for the elements Z = 1–103 Thomas Froitzheim,Marcel Müller,Andreas Hansen,Stefan Grimme READ MORE > Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model Magnus Bukhave Johansen,Theo Juncker von Buchwald,Phillip Gustav Iuel Lunøe Dünweber,Lars Henrik Olsen,Andreas Erbs Hillers-Bendtsen,Frederik Ø. Kjeldal,Jeppe Olsen,Poul Jørgensen,Kurt V. Mikkelsen READ MORE > Top–down optimization of aqueous electrolyte force fields to model chemical potentials and solubilities Philippe B. Baron,Athanassios Z. Panagiotopoulos READ MORE > Semiclassical transition state theory through the lens of the restricted partition function Alexander V. Popov,Rigoberto Hernandez READ MORE > Hydrogen diffusion in the confinement between graphene and Ni(111): Full-dimensional simulation of nuclear quantum effects J. Steffen READ MORE > Gold(I)–N–heterocyclic carbene hydration process; ab initio, DFT, and QM/MM molecular dynamics study Milan Říha,Markéta Munzarová,Jaroslav V. Burda READ MORE > Interatomic doping regulating the electronic structure and magnetic anisotropy of MnI3 monolayer: A first-principles study Yushu Li,Huailiang Fu,Qingxiu Qi,Zhen Li,Yibo Ma,Xiaoshan Wu,Chonggui Zhong READ MORE > Experimental and theoretical investigations on the vibrational and electronic spectra of 1,3-dibromobenzene Kiran Kumar Gorai,Asim Kumar Das,Mohammad Jane Alam,Aparna Shastri READ MORE > Large out-of-plane piezoelectricity of single-layer group III–V compounds decorated with hydrogen and fluorine YingYing Zhang,Zhenqing Li,Jianxin Zhong READ MORE > Pure spin current modulation via Fano resonance in a copper-coordinated single-molecule junction Ning Cao,Shenglun Xiong,Juejun Wang,Mingbin Gao,Wenjing Hong READ MORE > Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents Tyler N. Haddock,Wade C. Henke,Subhajyoti Chaudhuri,Jonathan T. Yarranton,George C. Schatz,Karen L. Mulfort,Lin X. Chen READ MORE > Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection Tengwei Chen,Huihui Deng,Wei Wu,Zhenhua Chen READ MORE > Experimental evidences for the correlation between chair-to-chair conversion and dynamic fragility in poly(cyclohexyl methacrylate)/hindered phenol blends Gaopeng Shi,Xuhong Zheng,Haoran Jiang,Ye Liu,Zhen Chen READ MORE > Depicting a neoteric family of biocompatible ionic liquids: A look through a molecular dynamics prism Lois Morandeira,Angeles Sanromán,Adilson Alves de Freitas,José N. Canongia Lopes,Karina Shimizu READ MORE > Additive strategy for nucleation pathway control based on the understanding of molecular size effect on crystallization Yuya Iida,Shotaro Hiraide,Satoshi Watanabe READ MORE > Concentrated aqueous lithium chloride solution dynamics: The role of chemical exchange on anisotropy and vibrational population relaxations Tristan R. Heck,Junkun Pan,Michael D. Fayer READ MORE > Unsupervised tracking of local and collective defects dynamics in metals under deformation Mattia Perrone,Matteo Cioni,Massimo Delle Piane,Giovanni M. Pavan READ MORE > Periodic electromagnetic electroosmotic flow of Jeffrey fluid with slip boundary conditions between parallel plates at high zeta potential Jiaofei Liu,Mengqi Yu,Kun Li READ MORE > Size-dependent wettability of carboxyl alkyl chain-modified gold nanoparticles Qun Chen,Long Chen,Yin Wang,Wei Ren,Shunbo Hu,Pan Guo READ MORE > Solvation governs cation transference in glyme-based lithium battery electrolytes Julia Im,Chao Fang,David M. Halat,Saheli Chakraborty,Darby T. Hickson,Ian Woolsey,Quynh Nhi Dao,Rui Wang,Jeffrey A. Reimer,Nitash P. Balsara READ MORE > Ion dynamics in hexagonal boron nitride ionogel electrolytes Giselle de Araujo Lima e Souza,Moises Acero,Emilia Pelegano-Titmuss,Phillip Stallworth,Cory M. Thomas,Mark C. Hersam,Pedro José Oliveira Sebastião,Steven Greenbaum READ MORE > Modeling the impact of drug-nanocarriers in lipid membranes Germán Pérez-Sánchez,João A. P. Coutinho,Manuel Melle-Franco READ MORE > Solvent-induced transformations of assemblies of structured ionizable block co-polymers Manjula Senanayake,Sidath Wijesinghe,Supun S. Mohottalalage,Chathurika Kosgallana,Lilin He,Carl L. Willis,Dvora Perahia READ MORE > Temperature-dependent microwave dielectric permittivity in wurtzite AlN/6H-SiC heterostructures from deep potential molecular dynamics simulations Ningbo Li,Kui Xue,Yiqi Huo,Xiaojun Teng,Jing Zou,Guo Liu,Lei Zhang,Liujiang Zhou READ MORE > Bond relaxation mechanisms of bandgap in two-dimensional materials: Layer number, composition, and electric field effects Jin Liu,Min Zhu,Xuexian Yang,Liwen Yang,Jianwen Ding READ MORE > Follow us on social media   Copyright © 2025 AIP Publishing. 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