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 > Quantum solutions for the delta ring and delta shell Luis F. Castillo-Sánchez,Julio C. Gutiérrez-Vega READ MORE > Conductivity-modulated hysteresis-free GaN P-GIT via 2DEG back-gate Jiaolong Liu,Xi Tang,Yingjie Wang,Qimeng Jiang,Xinhua Wang,Jianxun Liu,Qian Sun,Xinyu Liu,Sen Huang READ MORE > Surface potential modulates fibronectin adsorption and molecular interaction on graphene-based materials Rohit,Rachayita Bharadwaj,Chandrashish Roy,Sourabh Ghosh,Sachin Kumar READ MORE > On the way to more sustainability: Development of five Al0.25Ga0.75N atomic layer etching modes for shorter cycle times Christian Miersch,Sarah Seidel,Friedrich Roth,Johannes Heitmann,Franziska C. Beyer READ MORE > Ab initio prediction of rapid kinetics of Fe impurities in δ-Pu Kyoung E. Kweon,Per Söderlind,Babak Sadigh READ MORE > Self-powered copper sulfide/silicon heterojunction photodetectors with high-photoresponse performance Der-Yuh Lin,Yu-Tai Shih,De-Jin Qiu,Yee-Mou Kao,Chia-Feng Lin,Sheng-Beng Hwang,Ming-Cheng Kao READ MORE > Layer analysis of ion transport inside nanomaterials with symmetric internal sources using Poisson–Nernst–Planck equation and mean-field theory Y. Chan (陈誉),陈誉 READ MORE > Temperature dependence and size effect of thermal conductivity of Ge2Sb2Te5 thin film T. Nakai,J. Hirota,K. Katono,Y. Shimoda,Y. Ishimoto,T. Daibou,H. Ode READ MORE > Screening of anomalies in a double-stranded DNA via global electrical measurements Sourav Kundu READ MORE > Vortex-induced vibration in lead–bismuth eutectic: High-efficiency coupling framework, stability analysis, and nonlinear effects Shibin Zhu (朱仕斌),朱仕斌,He Zhu (朱贺),朱贺,Gang Rong (荣刚),荣刚 READ MORE > Re-examination of important defect complexes in silicon: From microelectronics to quantum computing P. P. Filippatos,A. Chroneos,C. A. Londos READ MORE > Osmolyte effects on water diffusion: Urea induces changes in the entropic barrier, TMAO in the energetic barrier Anjali Radhakrishnan,Ashley K. Borkowski,Khanh V. Le,Alan M. Allgeier,Sarah A. Neuenswander,Justin T. Douglas,Ward H. Thompson READ MORE > Defect-induced bipolar magnetism in atomically thin GeS Tianhao Lian,Anthony C. Iloanya,Srihari M. Kastuar,Gour Jana,Chinedu E. Ekuma READ MORE > Exploration of noncentrosymmetric superconductors in the ZrNiAl family via high-throughput ab-initio calculations Fuqiang Yang,Jiexi Song,Yanqing Qin,Aixian She,Changpeng Song,Yaocen Wang,Ziyan Hao,Shengnan Zhang,Xiaoguang Yang,Chongde Cao READ MORE > Insights into Fe doping-induced modifications in martensitic transformation, magnetic properties, and mechanical performance of Co–V–Ga alloys Jiaxin Xu,Jianglong Gu,Dan Liu,Jing Bai,Jing Yang,Keliang Guo,Yu Zhang,Qingshuang Ma,Miao Jin,Qiuzhi Gao,Liang Zuo READ MORE > A Gaussian kernel Monte Carlo resampling method to construct smooth free energy surface from discrete simulation data Xubin Li,Tianming Qu,Lianqing Zheng,Wei Yang READ MORE > Testing exact-factorization-based density functional approximation on a continuous density model Zixuan Wang,Ye Li,Chen Li READ MORE > Finetuning laser-pulse frequencies for optimizing information content of femtosecond nonlinear spectroscopy: Ab initio simulations Ya Li,Kewei Sun,Luis Vasquez,Sebastian V. Pios,Lipeng Chen,Zhenggang Lan,Maxim F. Gelin READ MORE > Continuum models for metal nanoparticles coupled to real-space real-time time-dependent DFT treatments of molecules Gabriel Gil,Giulia Dall'Osto,Stefano Corni READ MORE > A time averaged semiclassical approach to the computation of nonadiabatic vibronic absorption spectra Davide Moscato,Michele Gandolfi,Michele Ceotto READ MORE > Data-driven assessment of optimal spatiotemporal resolutions for information extraction in noisy time series data Domiziano Doria,Simone Martino,Matteo Becchi,Giovanni M. Pavan READ MORE > Methods for modifying the structure of Ag–Cu nanoparticles Yu. Ya. Gafner,S. L. Gafner,A. A. Cherepovskaya,G. M. Poletaev,D. А. Ryzhkova READ MORE > Rotational quenching of monofluorides in a cryogenic helium bath Mateo Londoño,Jesús Pérez-Ríos READ MORE > A new six-dimensional ab initio potential energy surface and rovibrational spectra for the CO–CO2 complex Yang Peng,Guangliang Liu,Hua Zhu READ MORE > Thermoelectric transport properties of 2D semiconducting MXene Ti2CO2 with a large figure of merit Sandeep Kumar,Surender Pratap,Shrishail S. Kubakaddi READ MORE > Proposal of a reaction mechanism for the thermal carbonation of ethylene oxide by CO2 in ionic liquids José Muñoz-Espinoza,Carlos Cárdenas,Renato Contreras READ MORE > Rotational investigation of volatile anesthetics: Conformational equilibrium, molecular structure, and complex hyperfine interactions of methoxyflurane Sven Herbers,Wenqin Li,Philipp Buschmann,Meng Li,Jens-Uwe Grabow,Alberto Lesarri READ MORE > An investigation of the dynamics of the ionization/dissociation in SF6 with femtosecond pulses Guoqiang Shi,Yingbo Shi,Yun Wang,Shaohua Sun,Zuoye Liu,Bitao Hu READ MORE > Soft x-ray spectroscopy of ammonium sulfate aerosols at varied pH conditions Eleanor H. Greenspoon,Sorren Warkander,Pyeongeun Kim,Asmita Jana,Jin Qian,Kevin R. Wilson,Musahid Ahmed,Jennifer B. Bergner READ MORE > Revealing the importance of the C(1) position to modulate the photophysics and Z-scan responses of o-locked GFP chromophores Debasish Paul,Priyadarshi Sahoo,Amit Kumar Pradhan,Prasanta Kumar Datta,Arunava Sengupta,Umakanta Tripathy,Soumit Chatterjee READ MORE > Atomistic mechanisms of dynamics in a two-dimensional dodecagonal quasicrystal Kun Zhao,Matteo Baggioli,Wen-Sheng Xu,Jack F. Douglas,Yun-Jiang Wang READ MORE > Bismuth iodide@carbon nanotube nanohybrids for sensitive detection of low concentrations of benzene Ikanyeng A. M. Serero,Emmanuel Flahaut,George Chimowa READ MORE > Long timescale solvation dynamics and confinement: The case of non-ionic deep eutectic solvents of lauric acid and N-methylacetamide Laura X. Sepulveda-Montaño,Johan F. Galindo,Daniel G. Kuroda READ MORE > A combined statistical mechanical and ab initio approach to understanding H2O/CO2 co-adsorption in mmen-Mg2(dobpdc) Jonathan R. Owens,Bojun Feng,Jie Liu,David Moore READ MORE > Can intramolecular rotors govern the thermal conductivity of molecular materials? Naoyuki Karasawa,Tetsuya Morishita,Hisao Nakamura READ MORE > Molecular dynamics study on hydrogen permeation behavior and mechanism in polyethylene type IV hydrogen storage cylinder liner Wenjie Mou,Gongman He,Chilou Zhou,Bing Gan,Yaling Liu,Shuaishuai Shi,Minglei Xia READ MORE > Dynamic buckling of Si tetramers on the Si(111)-7 × 7 surface R. Zhachuk,J. Coutinho,D. Sheglov READ MORE > Observing nucleation and crystallization of rock salt LiF from molten state through molecular dynamics simulations with refined machine-learned force field Boyuan Xu,Liyi Bai,Shenzhen Xu,Qisheng Wu READ MORE > Tunable layer-specific polarizability in twisted multilayer graphene flakes capped with hexagonal boron nitride Xian Wang,Wenfeng Guang,Yunpeng Lu READ MORE > Broadening low-frequency bandgaps in piezoelectric metamaterial beams by an improved multi-modal shunt circuit Jie Xu,Youqi Zhang,Shixuan Shao,Zheng Wu,Mehrdad Negahban,Zheng Li READ MORE > Machine learning short-ranged many-body interactions in colloidal systems using descriptors based on Voronoi cells Rinske M. Alkemade,Rastko Sknepnek,Frank Smallenburg,Laura Filion READ MORE > Shock-induced heating in cyclotrimethylene trinitramine with initial void: Numerical and analytical study Jianqiao Hu,Chunwei Si,Huajie Song READ MORE > Monte Carlo study of organic magnetoresistance: Effect of exchange interaction A. Larabi,D. Bourbie READ MORE > Hybrid functional study of acceptor levels in β-Ga2O3 with stress engineering Jinhong Liu,Xiaodong Xu,Xinrui Xu,Tao Ying,Jianqun Yang,Weiqi Li,Xingji Li READ MORE > Shock induced damage and fracture in single crystal rhenium at different crystal orientations Mingdong Hu,Chao Xu,Zhe Lang,Pengwei Li,Ruiheng Hu,Meiyan Shao,Zhexi Wang,Huaping Liu,Chunmei Liu READ MORE > Hard x-ray photoemission study of bulk single-crystalline InGaZnO4 Goro Shibata,Yunosuke Takahashi,Mario Okawa,Akira Yasui,Yasumasa Takagi,Yusuke Kawamura,Nobuaki Miyakawa,Naoki Kase,Noriaki Hamada,Tomohiko Saitoh READ MORE > Modulation of interlayer coupling in bilayer MoS2 through Li+ intercalation Xiaoyue Fan,Ziling Shen,Haochen Zhang,Hanting Li,Yuqing Zheng,Wenchen Yang,Di Lin,Chong Wang,Gang Wang READ MORE > Carrier-doping and biaxial strain driven enhancement of magnetic anisotropy in AgVP2Se6 monolayer Xinxin Wang,Gaojie Li,Yongliang Yong,Weiwei Ju,Xiaohong Li READ MORE > High-performance nonvolatile spin FETs from 2D metallic ferromagnetic and ferroelectric multiferroic heterostructure B. Liu,X. Zhang,W. Hou,H. Feng,Z. Dai,Zhi-Xin Guo READ MORE > Cubic ReSTe as a high-performance thermoelectric material Haruka Matsumoto,Hiroto Isomura,Keita Kojima,Ryutaro Okuma,Hironori Ohshima,Chul-Ho Lee,Youichi Yamakawa,Yoshihiko Okamoto 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