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 > Characterisation of Pt@ ZnO nanoparticles synthesised via laser production in liquid Sarah M. Talib,Adawiya J. Haider,Sharafaldin Al-Musawi READ MORE > The neutron yield of the (P, N) reactions of ruthenium (Ru44) Israa Mudher Hassan,Mustafa H. Shareef,Mohammed H. Shareef READ MORE > An examination using semi-empirical methods to study how solvents influence the vibrational properties of the HCOOH molecule Ibraheem M. Mohammed,Mohammed Rasheed READ MORE > Simulation investigations of physical docking of drug developed with nanomaterial for cancer tumor treatment Iman M. Kadhim,Bahjat B. Kadhim READ MORE > Simulation of physical properties for biomaterials docking mechanism with the gouty articular cartilage Sarah A. K. Athari,Bahjat B. Kadhim READ MORE > Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods Daniel Wines,Jeonghwan Ahn,Anouar Benali,Paul R. C. Kent,Jaron T. Krogel,Yongkyung Kwon,Lubos Mitas,Fernando A. Reboredo,Brenda Rubenstein,Kayahan Saritas,Hyeondeok Shin,Ivan Štich,Can Ataca READ MORE > Ranking over regression for Bayesian optimization and molecule selection Gary Tom,Stanley Lo,Samantha Corapi,Alán Aspuru-Guzik,Benjamin Sanchez-Lengeling READ MORE > Simulation of interaction energy and thermodynamics properties of developed nano drug docking with glucose for the diabetes treatment Shaymaa A. Jaber,Bahjat B. Kadhim,Ali Taher Mohi READ MORE > Review of radiation-induced defects in GaAs X.-Y. Liu,C. N. Singh,E. R. Kennedy,S. Huang,S. P. Fluckey,C. Matthews,B. P. Uberuaga READ MORE > Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo Flaviano Della Pia,Giaan Kler-Young,Andrea Zen,Fabian Berger,Dario Alfè,Angelos Michaelides READ MORE > High-pressure phase transformation and metastable phases of a Si0.29Ge0.71 alloy using a diamond anvil cell Yoshifumi Ikoma,Yuma Sato,Hirokazu Kadobayashi,Saori Kawaguchi-Imada,Seung Zeon Han,Eun-Ae Choi,Yasutomo Arai READ MORE > Promoting weak coupling of monolayer ZnSe with noble metal substrates Hengwei Huang,Hongxing Li,Yanlin Tao,Chen Zhang,Bo Li,Wei-Bing Zhang,Yuan Tian,Long-Jing Yin,Lijie Zhang,Li Zhang,Zhihui Qin READ MORE > Dynamics of electron–electron correlation and electron–phonon coupled phase progression in trilayer nickelate La4Ni3O10 Sonia Deswal,Deepu Kumar,Dibyata Rout,Surjeet Singh,Pradeep Kumar READ MORE > In situ nitrogen doping of β-Ga2O3 during MOCVD homoepitaxy: A theoretical and experimental study Yaoping Lu,Ancang Yang,Titao Li,Jinxin Zhang,Lemin Jia,Duanyang Chen,Hongji Qi,Haizhong Zhang,Xiaoqiang Lu READ MORE > Advanced characterization of density-of-states over wide bandgap-energy in p-type Cu2O TFTs by multiple-wavelength light source Soyeon Kim,Jaewook Yoo,Seongbin Lim,Hyeonjun Song,Hongseung Lee,Minah Park,Seohyeon Park,Sojin Jung,Gang Qiu,Peide D. Ye,TaeWan Kim,Hagyoul Bae READ MORE > Electron mobility in AlN from first principles Amanda Wang,Nick Pant,Woncheol Lee,Jie-Cheng Chen,Feliciano Giustino,Emmanouil Kioupakis READ MORE > Effect of trigonal distortion induced by strain on the perpendicular magnetic anisotropy of Lu Liu,Congmian Zhen,Jingtao Lu,Xiang Li,Li Ma,Guoke Li,Dewei Zhao,Denglu Hou READ MORE > Spin-orbit torque-driven chiral domain wall motion in Mn3Sn Zhengde Xu,Yue Zhou,Xue Zhang,Yixiao Qiao,Zhuo Xu,Dingfu Shao,Zhifeng Zhu READ MORE > Taylor-mode automatic differentiation for constructing molecular rovibrational Hamiltonian operators Andrey Yachmenev,Emil Vogt,Álvaro Fernández Corral,Yahya Saleh READ MORE > Multiferroic coupling in bilayer Janus 3R-CrSCl Miao Wang,Dingyi Yang,Yong Wang,Jie Wang,Chi Ding,Yu Zhang,Xian Zhang,Yizhang Wu READ MORE > Enhanced altermagnetic splitting through modulating altermagnetic-ferroelectric coupling in monolayer multiferroic Ti2S2O Yuxin Yang,Kaixin Zou,Guang Wang,Da-Yong Liu,Liang-Jian Zou,Feng Lu,Wei-Hua Wang READ MORE > Two-dimensional triangular-lattice Ti3Se3X2 (X = S, Te) monolayer: Stable quantum anomalous Hall insulator with high temperature and high Chern number Jie Li,Xiaokang Xu,Yuqing Mao,Jinlian Lu,Xinghao Chang,Yuxuan Liu,Ailei He,Xiuyun Zhang READ MORE > Kinetically controlled structural evolution in vapor-phase synthesis of two-dimensional GaSe microflakes Song Hao,Ziwen Li,Xiangyu Xing,Mingrui Zhou,Ming Sheng,Jiahao Wu,Buwei Wang,Tao Xu,Bin Cheng,Shijun Liang READ MORE > High-energy reaction dynamics of O3 Jingchun Wang,Juan Carlos San Vicente Veliz,Meenu Upadhyay,Markus Meuwly READ MORE > Discriminant analysis optimizes progress coordinate in weighted ensemble simulations of rare event kinetics Praveen Ranganath Prabhakar,Dhiman Ray,Ioan Andricioaei READ MORE > Reaction dynamics for the [NNO] system from state-resolved and coarse-grained models Juan Carlos San Vicente Veliz,Sung Min Jo,Jingchun Wang,Raymond J. Bemish,Markus Meuwly READ MORE > HEroBM: A deep equivariant graph neural network for high-fidelity backmapping from coarse-grained to all-atom structures Daniele Angioletti,Stefano Raniolo,Vittorio Limongelli READ MORE > The role of effective mass on semiconductor charge carrier localization as revealed by the split operator method Magdalena H. Czyz,Preston T. Snee READ MORE > Calculation of thermodynamic properties using path integral Monte Carlo simulations in the canonical ensemble Philipp Marienhagen,Karsten Meier READ MORE > Anisotropic magneto-optical response in topological nodal-line semimetals Huynh V. Phuc,Bui N. Thu READ MORE > Room-temperature half-metallic magnetism in stable self-intercalated 3d transition metal chalcogenide bilayers W. J. Ding,Yisu Wang,Yue Xiang,Xin Li,Zhenjie Zhao,Wenhui Xie READ MORE > Is there anybody out there? Ultrafast Rydberg–valence interactions in the photodissociation of trimethylamine Derri J. Hughes,Andrew W. Prentice,Lauren Bertram,Richard T. Chapman,Luca Craciunescu,Daniel A. Horke,Peter Krüger,Michael A. Parkes,Henry J. Thompson,Emma Springate,James O. F. Thompson,Yu Zhang,Adam Kirrander,Martin J. Paterson,Russell S. Minns READ MORE > Prediction of vacancy defect diffusion paths in high entropy alloys via machine learning on molecular dynamics data C. Reimer,P. Saidi,C. Casert,C. Beeler,C. G. Tetsassi Feugmo,S. Whitelam,E. Mansouri,A. Martinez,L. Beland,I. Tamblyn READ MORE > Nonconventional growth characteristics of tin silicon oxide grown by thermal atomic layer deposition using H2O as oxidant Sanghun Lee,Namkyu Yoo,Seunggi Seo,Tae Hyun Kim,Seonyeong Park,Jeongwoo Seo,Seung-min Chung,Hyungjun Kim READ MORE > The effect of hydration and dynamics on the mass density of single proteins C. C. W. McAllister,L. S. P. Rudden,E. H. C. Bromley,M. T. Degiacomi READ MORE > A molecular dynamics study of chemistry-inspired nanoporous aluminum structures Sergei Zorkaltsev,Maciej Haranczyk READ MORE > Phosphorus-doped silicon oxidation for carbon-free SiO2 formation on silicon carbide: Lowering of interface state density Zhen-Yu Wang,Cheng-Xi Ding,Yun-Duo Guo,Zhao-Peng Bai,Qi-Min Huang,Yi Shen,Lin Gu,An-Feng Wang,Qing-Chun Zhang,Hong-Ping Ma READ MORE > Richardson–Gaudin states of non-zero seniority. II. Single-reference treatment of strong correlation Paul A. Johnson READ MORE > High-precision quantum dynamics of He2 over the b 3Πg–c electronic subspace by including non-adiabatic, relativistic, and QED corrections and couplings Balázs Rácsai,Péter Jeszenszki,Ádám Margócsy,Edit Mátyus READ MORE > Momentum distribution of a Fermi gas in the random phase approximation Niels Benedikter,Sascha Lill READ MORE > Effect of CO2 on water condensation and homogeneous nucleation: Insights for supercritical water gasification syngas phase separation Tongjia Zhang (张彤嘉),张彤嘉,Jie Zhang (张洁),张洁,Bowei Zhang (张博威),张博威,Hongtu Wu (吴鸿图),吴鸿图,Hui Jin (金辉),金辉 READ MORE > Mass transport behavior of nanoconfined supercritical water–aromatic hydrocarbon mixtures Xiaoran Rong (荣笑然),荣笑然,Bowei Zhang (张博威),张博威,Jie Zhang (张洁),张洁,Tongjia Zhang (张彤嘉),张彤嘉,Hui Jin (金辉),金辉 READ MORE > Water adsorption and transport in shale nanopore: The impact of three-dimensional surface roughness Luhang Li (李路航),李路航,Xidong Du (都喜东),都喜东,Junping Zhou (周军平),周军平,Guangjin Wang (王光进),王光进,Dengfeng Zhang (张登峰),张登峰,Minke Duan (段敏克),段敏克,Hong Yin (殷宏),殷宏,Xianwei Heng (衡献伟),衡献伟,Jinlei Fu (付金磊),付金磊,Hui Wang (王辉),王辉 READ MORE > Wetting behavior and interaction mechanism between gas-containing coal and active water Chen Wang (王辰),王辰,Jiwei Yue (岳基伟),岳基伟,Mingyue Zhang (张明月),张明月,Biming Shi (石必明),石必明,Yuehui Liang (梁跃辉),梁跃辉,Zhen Lou (娄振),娄振 READ MORE > Predicting 3D magnetic topological insulators and semimetals with machine learning James A. Boulton,Ki Wook Kim READ MORE > Testing the approximations in large-scale simulations of systems with gravitational forces Søren Toxvaerd READ MORE > From binding to detox: A predictive framework for supramolecular drug capture by cucurbiturils Xiaohui Wang,Zijing Wu,Zhihao Gong,Danial Muhammad,Baochuan Hu,Peifeng Su,Zhaoxi Sun READ MORE > Halogen anion (Cl−, Br−) and alkali metal cation (Cs+, K+, Rb+) synergistic binding behaviors using a belt shaped dual-functional hydrocarbon receptor Qingqing Yao,Haolin Li,Wenbo Zhang,Yaqin Cui,Yanzhi Liu,Jianbin Zhang,Jinxing Jiang,Zhifeng Li,Kun Yuan READ MORE > Prediction of electronic structure and magnetic properties of monolayer MoTeSe adsorbing transition metal elements Bin Xu,Wenxu Zhao,Yuhan Yan,Cheng Qian,Mengran Yang,Qiong Yang,Lipeng Shi,Yusheng Wang,Zan Cao,Lin Yi READ MORE > Excited-state properties of functionalized corrole photosensitizers: Insights from ultrafast experiments and quantum mechanical calculations Yubiao Yang,Huahua Huang,Xiaolan Huo,Yi Tang,Wen Han,Jinchang Yin READ MORE > Follow us on social media   Copyright © 2025 AIP Publishing. 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