Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  August 2025 Topic Alert ALL ARTICLES > Nanoscale characterization and imaging techniques for material analysis P. Ramshankar,Eric Howard,Vellayan Srinivasan,D. Prabu,Joshuva Arockia Dhanraj,M. Jogendra Kumar,M. Rajendiran READ MORE > Computational assessment of water hyssops anti-asthma properties via molecular docking Malik Shaik,Nitya Selva Kumari READ MORE > Virtual screening of Bacopa monnieri compounds for anti diabetic activity by molecular docking and binding affinity Malik Shaik,Nitya Selva Kumari READ MORE > Elucidating the neurocognitive potential of Bacopa monnieri through molecular docking simulation target receptors interaction and binding affinity Malik Shaik,Nitya Selva Kumari READ MORE > Identifying putative anticancer agents from Bacopa monnieri extracts via molecular docking investigations Malik Shaik,Nitya Selva Kumari READ MORE > Limitations of theory-informed machine learning algorithms for the prediction and exploration of molecular properties: Solvation free energy as a case study Jeffrey G. Ethier,Andrew S. Paluch,Vikas Varshney READ MORE > Electronic structures of crystalline and amorphous GeSe and GeSbTe compounds using machine learning empirical pseudopotentials Sungmo Kang,Rokyeon Kim,Seungwu Han,Young-Woo Son READ MORE > Recent progress in indoor photovoltaics based on all-inorganic perovskites Yu Qi,Wenjie Xu,Yanhui Lou,Lai Feng READ MORE > Toward data-driven predictive modeling of electrocatalyst stability and surface reconstruction Jiayu Peng READ MORE > Accelerating structural dynamics through integrated research informatics Ben Eisenbraun,Alex Ho,Peter A. Meyer,Piotr Sliz READ MORE > Epsilon-negative response induced by magnetic/dielectric dual percolation in Ag/Bi25FeO40 metacomposites Yunpeng Qu,Yanli Chen,Junfei Ding,Qiong Peng,Xiaosi Qi READ MORE > Theoretical defect engineering in AgBiI4 for enhanced photovoltaic performance Quanhe Yan,Haoze Li,Zhongyi Luo,Haoyu Cao,Rasha A. Awni,Run Xu,Weiwei Meng,Fei Xu,Feng Hong READ MORE > Neodymium defect engineering in diamond: Unlocking dual emission and phonon-assisted energy transfer Xiaoyu Liu,Zhenyu He,Zhifu Luo,Xiaobao Zhang,Xiao Yang,Bin Liao READ MORE > Spin–lattice coupling and anisotropic magneto-transport in Fe-ordered Fe5−xGeTe2 Junbo Li,Yihao Wang,Peng Wu,Jiangpeng Song,Zhihao Li,Liang Cao,Guopeng Wang,Yimin Xiong READ MORE > Robustness and tunability of spin dynamics in FeRh films under magnetic inhomogeneity control Hyo Seok Kim,Sehwan Song,Sungkyun Park,Jong Seok Lee READ MORE > Bipolar altermagnetic semiconductor in Ti2Br2O monolayer Dengpan Ma,Dong Liu,Zhiheng Lv,Zhao Yang,Wei Ma,Zhifeng Liu READ MORE > Phonon entropy in the electrocaloric effect of BaTiO3: A study based on dual-phase-transition mechanisms Ziqing Ji,Xinyu Wang,Yue Chen,Ziman Wang READ MORE > Optimization of PCBM electron transport layer concentration for the fabrication of lead-free flexible perovskite solar cells Adamu Ahmed Goje,Norasikin Ahmad Ludin,Mohd Adib Ibrahim,Suhaila Sepeai,Mohd Sukor Su'ait,Ubaidah Syafiq,Puvaneswaran Chelvanathan READ MORE > Membrane restructuring and ordering: Antimicrobial mechanism of Zn3Al-LDH nanosheets against Gram-negative bacteria Peiying He,Shangda Chen,Kaiwei Tang,Shuang He,Xiufeng Wang READ MORE > Effect of fluorine doping on the performance of manganese-titanium NASICON cathodes for sodium-ion batteries Xingwei Yang,Donghai Wu,Yang Zhang READ MORE > Wide bandgap perovskite photovoltaic on rigid and flexible substrates for indoor light harvesting Ram Datt,Jinyan Guo,Renxing Lin,Ludong Li,Hairen Tan,Wing Chung Tsoi READ MORE > Phase control of multi-RF photon spectroscopy of spin centers in SiC Kingshuk Mallick,Cristian Bonato,Alton Horsfall READ MORE > Strain dependence of the Bloch domain component in domains in bulk PbTiO3 from first-principles Stephen Chege,Louis Bastogne,Fernando Gómez-Ortiz,James Sifuna,George Amolo,Philippe Ghosez,Javier Junquera READ MORE > Nonadiabatic ring-polymer instanton rate theory: A generalized dividing-surface approach Rhiannon A. Zarotiadis,Joseph E. Lawrence,Jeremy O. Richardson READ MORE > Thermal equilibrium in coupled trajectory mixed quantum–classical dynamics Aaron Dines,Jochen Blumberger READ MORE > The role of the pre-exponential factor on temperature programmed desorption spectra: A computational study of frozen species on interstellar icy grain mantles S. Pantaleone,L. Tinacci,V. Bariosco,A. Rimola,C. Ceccarelli,P. Ugliengo READ MORE > Imaging the photodissociation dynamics of vibrationless and vibrationally excited CH3S radicals Pedro Recio,Alexandre Zanchet,David V. Chicharro,Sonia Marggi Poullain,Luis Rubio-Lago,Gustavo A. Pino,Luis Bañares READ MORE > Electron spin, kinetic energy, and stereodynamics control of the reaction between 9-methyl-8-oxoguanine radical cation and nitric oxide Jonathan Benny,Jianbo Liu READ MORE > Spin–orbit ab initio and density functional theory study of vinyl iodide: Molecular properties and photodissociation dynamics Joonghan Kim,Jeongmin Park,Ingyeong Kim,Wonil Seo,Yurim Jin,Junho Lee,Tae Kyu Kim READ MORE > Multireference configuration interaction study of potential energy curves of gold monotelluride (AuTe) and energy levels of Te atom incorporating spin–orbit coupling Jeongmin Park,Wonil Seo,Ingyeong Kim,Eunji Park,Jungyoon Kim,Rajesh K. Yadav,Joonghan Kim READ MORE > Bonding and the dynamics of glassy network liquids M. H. Brown,P. G. Wolynes READ MORE > Quasi-localized vibrations arise from liquid-like structures in glasses: Insights from deep neural networks Min Liu,Shihori Koyama,Norihiro Oyama,Hideyuki Mizuno READ MORE > Interpretable machine learned predictions of adsorption energies at the metal–oxide interface Marius Juul Nielsen,Luuk H. E. Kempen,Julie de Neergaard Ravn,Raffaele Cheula,Mie Andersen READ MORE > Unraveling the facet dependent activity and surface reactive species in ketonization of acetic acid on CeO2(111) and (110) Jiayu Zhao,Hu Ding,Jia Wang,Man Wu,Xinli Zhu,Qingfeng Ge READ MORE > First-principles evidence of covalent short bond maximization of U in Pu–Ga alloys Sarah C. Hernandez,Franz J. Freibert READ MORE > Crystalline orientation-dependent anisotropic magnetoresistance effect in half-metallic ferromagnet of bulk single crystal Co2MnGe Heusler alloy Takahiro Tanaka,Yin-Chen Huang,Takahide Kubota,Satoshi Kokado,Rie Y. Umetsu READ MORE > Magnetic impurity engineering for positional control of antiferromagnetic skyrmions in logic devices applications I. A. Santece,P. Z. Coura READ MORE > Redox chemistry meets semiconductor defect physics Jian Gu,Jun Huang,Jun Cheng READ MORE > Alternative escape for run-and-tumble particles from a potential with spatially random perturbations Yongge Li,Ruijing Zhang,Xinwei Zheng,Yong Xu,Yongqiang Liu READ MORE > Taming the virtual space for incremental full configuration interaction Jeffrey Hatch,Paul M. Zimmerman READ MORE > Quantum tunneling and anti-tunneling across entropic barriers Paolo Malgaretti,Francesco Petiziol,Alexander Schnell READ MORE > Optoelectronic properties of GaN and GaAs cylindrical nanostructures: Tuning excitonic Q-LED across the UV, visible, and IR domains M. Hbibi,S. Chouef,R. Boussetta,A. El Moussaouy,O. Mommadi,C. A. Duque READ MORE > Photochemistry of ClClS and ClSCl isomers Tarek Trabelsi,Joseph S. Francisco READ MORE > Reactions between TaxOy− (x = 1–5, y = 0–7) cluster anions and C1–C3 alkanes Qian Li,Qing-Yu Liu,An Zhao,Sheng-Gui He READ MORE > Length scales in electrolytes Ioannis Skarmoutsos,Stefano Mossa READ MORE > How important is the dielectric constant in water modeling? Evaluation of the performance of the TIP4P/ɛ force field and its compatibility with the Joung–Cheatham NaCl model Łukasz Baran,Cosmin A. Dicu-Gohoreanu,Luis G. MacDowell READ MORE > Epitaxial growth of monolayer white phosphorus on Cd(0001) Ting-Ting Zhang,Zuo Li,Kai Sun,Xiao-Tian Yang,Min-Long Tao,Ji-Yong Yang,Jun-Zhong Wang READ MORE > Modeling CO2 adsorption in flexible MOFs with open metal sites via fragment-based neural network potentials Omer Tayfuroglu,Seda Keskin READ MORE > High-pressure-induced phase transition in 2-amino-6-nitrobenzothiazole Xiaoxiang Zhang,Wenpeng Jia,Yongli Liu,Kai Wang,Wengang Liu,Ben-Guo He,Yuxiang Dai READ MORE > Unraveling the impact of interaction types on phase separation of intrinsically disordered protein chains Yuan-Qiang Chen,Yan-Jing Sheng,Yu-Qiang Ma,Hong-Ming Ding 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. 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