Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  April 2025 Topic Alert ALL ARTICLES > Low frequency tuning for digital hearing aid design using frequency tuning and decibel contrast using WSOLA algorithm in comparison with DFT algorithm M. Monisha,N. P. G. Bhavani READ MORE > The validation of molecular interaction among dimer carboxymethyl chitosan with vitamin C and curcumin using density functional theory Parsaoran Siahaan,Nabela Audryna Amalia Insani,Nurwarrohman Andre Sasongko,Muhammad Cholid Djunaidi,Dwi Hudiyanti READ MORE > In vitro and in silico studies of ethanolic extract of golobe fruit (Hornstedtia Alliacea) on HeLa cervical cancer cells line Tatang Shabur Julianto,Randi Septian Adiputra,Farida Hayati READ MORE > In silico screening of antibiotics inhibitors for inhibin subunit alpha (InhA) protein using swiss dock software for therapy of tuberculosis (TB) S. Kavipriyan,D. Jenila Rani READ MORE > Computational analysis of infrared spectroscopy changes in fluorapatite upon zinc substitution S. Oviyan,A. S. Vickram READ MORE > Prediction of molecular properties of red iron oxide under universal force field and comparison over general AMBER force field with increased bond length S. Tharani Guru,R. Ramadevi READ MORE > Computational assessment of water hyssops anti-asthma properties via molecular docking Malik Shaik,Nitya Selva Kumari READ MORE > Exploring the therapeutic potential of stigmasterol against Klebsiella pneumoniae: A computational and structural biology study K. Harish,D. Jenila Rani READ MORE > To evaluate the structural mechanism of M2-1 protein in the human respiratory syncytial virus (Hrsv) using molecular docking software for treating respiratory infections in humans Dandi Vijay Pavan,Ravi Shankar READ MORE > Computational analysis of the optical properties in zinc-doped hydroxyapatite: Refractive index, absorption, and potential for biomedical application S. Dharshini,D. Jenila Rani READ MORE > Enhanced air-water interface solar heating using electrochemically reduced WC nanotubes on titanium gauze: Implications for industrial photothermal applications G. Rathinasabapathi,Rupesh Kushwah,D. Sudha,T. Viswanathan,Abhijeet Das,M. Manohara,Monika,M. Sudhakar READ MORE > Spin wave behavior and controlled switching of a novel non-trivial magnetic texture in Co/Pt nanodiscs Nimisha Arora,Yogesh Kumar,Pintu Das READ MORE > A study of self-diffusion coefficient and prediction model of nano-confined supercritical water Bowei Zhang (张博威),张博威,Jie Zhang (张洁),张洁,Xiaoyu Li (李晓宇),李晓宇,Hongtu Wu (吴鸿图),吴鸿图,Tongjia Zhang (张彤嘉),张彤嘉,Junying Wang (王俊英),王俊英,Hui Jin (金辉),金辉 READ MORE > Reproducing kernel Hilbert space approach to non-Markovian quantum stochastic models John E. Gough,Nina H. Amini,Haijin Ding READ MORE > Interpretation of double layers and associated electric field structures in earth's magnetosphere based on -distributions Saba Khalid,Navaira Izhar,M. N. S. Qureshi READ MORE > Controlled erasure as a building block for universal thermodynamically robust superconducting computing Christian Z. Pratt,Kyle J. Ray,James P. Crutchfield READ MORE > Hydrogen atom under the joint influence of non-ideal plasma and a static electric field Biswajit Das,Netai Das,Arijit Ghoshal READ MORE > Adsorption of silane radicals governing plasma silicon deposition with dilution gases Hwanyeol Park (박환열),박환열,Ho Jun Kim (김호준),김호준 READ MORE > Pure and doped crystalline polyethylene under Earth's conditions: A density functional theory study Andrew H. Zhang,Xuan Luo READ MORE > Weak interactions of molecular hydrogen clusters: Novel 1D, 2D, 3D building blocks for ultracold H2 phases Frank Weinhold READ MORE > Study on strain-tuned structural, mechanical, electronic, and optical properties of cubic SiSnO3 perovskite from DFT and GW0 scheme Sayed Abdur Rakib,Md. Sakib Hasan Khan,Khadijatul Kubra,Md. Rafiqul Islam,Md. Tanvir Hasan READ MORE > Ion acoustic and spin electron acoustic cnoidal waves in a spin polarized plasma with exchange effects Sania Butt,Z. Iqbal,Chaudhary Rozina,H. Ur-Rehman,G. Abbas,M. Shahid READ MORE > Transport cross sections and collision integrals for O(3P)–H(2S), O(1D)–H(2S), O(1S)–H(2S) interactions Xiuting Wang (王修婷),王修婷,Zi Ding (丁子),丁子,Linhua Liu (刘林华),刘林华,Jia-Yue Yang (杨家跃),杨家跃 READ MORE > Accurate electron densities from quantum Monte Carlo calculations using real-space grids Alexander Kaiser,Stephan Kümmel READ MORE > Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization Louis E. S. Hoffenberg,Alexander Khrabry,Yuri Barsukov,Igor D. Kaganovich,David B. Graves READ MORE > Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations I. M. Zerón,J. Algaba,J. M. Míguez,J. Grabowska,S. Blazquez,E. Sanz,C. Vega,F. J. Blas READ MORE > In situ and operando characterization: Advancing our understanding of functional materials Mischa Bonn,Katrin F. Domke,Marialore Sulpizi,Charles McCrory,Zhangquan Peng READ MORE > High carrier mobility of diamond (100) enabled by surface modification using doped hexagonal boron nitride Zhihao Li,Le Chen,Caiyun Liu,Jiajin Tai,Yutao Zhao,Hong Yin READ MORE > Which one is more favorable in halide perovskites, A-site migration or X-site? Bo Cai,Yi Liu,Bing Yang,Hui Hong,Kai-Wei Chang,Mingran Kong,Yangzhi Ma,Ziyi Wang,Kun Cao,Wei Shen,Lihui Liu,Shalong Wang,Leimeng Xu,Jizhong Song,Junmin Xia,Yongqing Cai,Shufen Chen READ MORE > Hydrostatic pressure effects on spin depolarization dynamics in wurtzite GaN Shixiong Zhang,Ning Tang,Weikun Ge,Bo Shen READ MORE > Direct evidence and thermodynamics for the conversion between nitrogen pairs and interstitial nitrogen atoms in nitrogen-doped Czochralski silicon Tong Zhao,Defan Wu,Qunlin Nie,Hao Chen,Xiangyang Ma,Deren Yang READ MORE > Optimal multipole center for subwavelength acoustic scatterers N. Ustimenko,C. Rockstuhl,A. V. Kildishev READ MORE > Phonon folding and transport in SiC polytypes from first principles Haoming Zhang,Xuanyu Jiang,Hui Zhang,Xiaodong Pi,Deren Yang,Tianqi Deng READ MORE > Magnetic bimeron traveling on the domain wall Jiwen Chen,Laichuan Shen,Hongyu An,Xichao Zhang,Hua Zhang,Haifeng Du,Xiaoguang Li,Yan Zhou READ MORE > Fast and flexible long-range models for atomistic machine learning Philip Loche,Kevin K. Huguenin-Dumittan,Melika Honarmand,Qianjun Xu,Egor Rumiantsev,Wei Bin How,Marcel F. Langer,Michele Ceriotti READ MORE > Resolving contradictory estimates of band gaps of bulk PdSe2: A Wannier-localized optimally-tuned screened range-separated hybrid density functional theory study Fred Florio,María Camarasa-Gómez,Guy Ohad,Doron Naveh,Leeor Kronik,Ashwin Ramasubramaniam READ MORE > Spin–orbit coupling and quantum linear magnetoresistance of PbTe thin films Huizhen Li,Kang Li,Weiwei Zhao READ MORE > Electrically induced Dzyaloshinskii–Moriya interaction and exchange bias in a van der Waals magnet Cr1.2Te2 Hengning Wang,Liming Wang,Xiang Ma,Chuandi Pan,Yan Wang,Jie Wang,Shouguo Wang,Kai Chang,Bin Xiang,Hongxin Yang,Guolin Zheng,Mingliang Tian READ MORE > Exploring the impact of synthesis method and dopant concentration on the magnetism and magnetocaloric effect of Sr-doped lanthanum manganites Andreja Žužić,Dario Barišić,Jelena Macan,Damir Pajić READ MORE > How local is "local"? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons Yair Davidson,Aviad Philipp,Sabyasachi Chakraborty,Alex M. Bronstein,Renana Gershoni-Poranne READ MORE > Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory Andy Jiang,Henry F. Schaefer, III,Justin M. Turney READ MORE > Oxygen vacancy-induced monoclinic dead layers in ferroelectric HfO2 with metal electrodes Tanmoy Kumar Paul,Atanu Kumar Saha,Sumeet Kumar Gupta READ MORE > Enhancing the prediction of TADF emitter properties using Δ-machine learning: A hybrid semi-empirical and deep tensor neural network approach Nikhitha R.,Anirban Mondal READ MORE > Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer Pierre-François Loos,Sara Giarrusso READ MORE > The electron localization function and the chemical interpretation of Fermi orbital descriptors in Fermi–Löwdin self-interaction correction calculations Duyen B. Nguyen,Carlos Cárdenas,Jerónimo Lira,John P. Perdew,Koblar A. Jackson,Juan E. Peralta READ MORE > Energy conservation in real-time nuclear–electronic orbital Ehrenfest dynamics Tao E. Li,Xiaosong Li,Sharon Hammes-Schiffer READ MORE > Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset Benjamin X. Shi,Flaviano Della Pia,Yasmine S. Al-Hamdani,Angelos Michaelides,Dario Alfè,Andrea Zen READ MORE > Computing photodissociation cross sections and quasi-continuum properties of the NH radical Tereza Uhlíková,Sergei N. Yurchenko,Armando N. Perri,Jonathan Tennyson,Gap-Sue Kim READ MORE > Copula methods for modeling pair densities in density functional theory Geneviève Dusson,Claudia Klüppelberg,Gero Friesecke READ MORE > Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference Yang Guo,Kantharuban Sivalingam,Vijay Gopal Chilkuri,Frank Neese 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 because you opted in to receive free content alerts from AIP Publishing. Please do not reply to this email, this email address is not monitored. If you no longer wish to receive emails from us then please unsubscribe or amend your settings. For technical assistance with this service, please contact help@aip.org. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@wiley.com or visit publishing.aip.org/resources/commercial-partners/advertising-solutions/.