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 > Quantum fields from dimensional analysis: Applications in condensed matter systems Richard Robinett READ MORE > On the design space between molecular mechanics and machine learning force fields Yuanqing Wang,Kenichiro Takaba,Michael S. Chen,Marcus Wieder,Yuzhi Xu,Tong Zhu,John Z. H. Zhang,Arnav Nagle,Kuang Yu,Xinyan Wang,Daniel J. Cole,Joshua A. Rackers,Kyunghyun Cho,Joe G. Greener,Peter Eastman,Stefano Martiniani,Mark E. Tuckerman READ MORE > Quantum theory of tribovoltaics Morten Willatzen,Lok C. Lew Yan Voon READ MORE > Selective injection AlGaN/GaN heterojunction bipolar transistors with patterned regrown base contacts Chandan Joishi,Sheikh I. Rahman,Zhanbo Xia,Shahadat H. Sohel,Siddharth Rajan READ MORE > Study of nuclear structure for even-even (128Te, 130Xe and 132Ba) isotones applied IBM1 H. Najy Hady,Z. Baqer Khudhair READ MORE > Vibrations of a pipeline in contact with layer of soil simulated by granular medium Botir Mardonov,Nematilla Nishonov,Asror Khurramov,Abdulbaki Rakhmanov READ MORE > Preparation, spectral characterization, in silico ADME studies, molecular docking, and antioxidant activity of some derivatives of the Oxazepine symmetrical dimers Ammar Sattar Jabbar,Manaf A. Guma,Rasim Farraj Muslim READ MORE > Thermal response of a tumor prototype subjected to diffusion, particle interactions, and magnetic hyperthermia R. G. Gontijo,A. B. Guimarães,F. R. Cunha READ MORE > Wetting state and ice nucleation on nanostructured hydrophobic surfaces: A molecular dynamics study Bing-Bing Wang (王兵兵),王兵兵,Jian-Wei Yu (于建伟),于建伟,Wei Yang (杨威),杨威,Zhi-Ming Xu (徐志明),徐志明 READ MORE > Machine-learning potential energy surfaces implications in photodissociation process Joaquin de la Cerda,Johan F. Triana READ MORE > Gravitational intensity influence on the flow behavior of viscoelastic fluids in direct ink writing Zilu Liu (刘子璐),刘子璐,Jingyi Wang (王静伊),王静伊,Wenjun Yuan (袁文君),袁文君,Dongjie Liu (刘冬洁),刘冬洁,Haoxiang Li (李豪祥),李豪祥,Fei Chen (陈飞),陈飞 READ MORE > Enhancement of coalescence-induced nanodroplet jumping on superhydrophobic surfaces with designed structures Arui Dai (代阿瑞),代阿瑞,Shenglin Liu (刘胜林),刘胜林,Cuicui Yin (尹翠翠),尹翠翠,Yongnan Xiong (熊永南),熊永南,Tiegang Luo (罗铁钢),罗铁钢,Juan Wang (王娟),王娟,Kaihong Zheng (郑开宏),郑开宏 READ MORE > Low-temperature UHV scanning tunneling microscope double sample holder for in situ exchangeable clean room processed samples Umamahesh Thupakula,We-Hyo Soe,Jimmy Faria,Piyush Kanti Sarkar,A. Omura Okano,Makoto Sakurai,Christian Joachim READ MORE > The operator approach for representing the symmetry of many-electron systems (series I) JianHua Wang READ MORE > Optical properties of ultrafine carbon nanotubes in ZSM-5 zeolites Bing Zhang,Ting Zhang,Yaping Zhang,Yuli Lou,Wanxiang He,Yibo Wang READ MORE > Effect of V-, Cr-, and Mn-doped rutile TiO2 on dielectric properties in a nanocapacitor: A theoretical approach Hossein Movahedi Aliabad,Seyedeh Bahareh Islami rad,Seyedeh Zahra Islami rad READ MORE > Ultraviolet absorption of point defects in high purity bulk AlN Shafiqul I. Mollik,M. E. Zvanut READ MORE > Application of catastrophe theory to thermal shrinkage behavior of cold-drawn crystalline polymer solids Koh-hei Nitta,Kana Murotani READ MORE > Erratum: "Chemical reaction simulator on quantum computers by first quantization—Basic treatment: Theoretical" [AIP Advances 14, 125306 (2024)] Tatsuya Tomaru,Hideo Takahashi,Toshiyuki Hirano,Saisei Tahara,Fumitoshi Sato READ MORE > Decorated chitosan with zinc and titanium nanoparticles by pulsed laser ablation Noora Al-Janabi,Khalid Mahdi Jasim,Amer Al-Nafiey READ MORE > Theoretical calculation of the efficiency of dye solar cells using quantum transfer theory for solid-state dye contact with ZnO Firas Adel Shnain,Hadi J. M. Al-Agealy READ MORE > Natural bond orbital (NBO) analysis of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea molecule based on DFT calculations Salah M. A. Ridha,Zahraa Talib Ghaleb,Abdulhakim Shaker Mohammed,Abdulhadi Mirdan Ghaleb READ MORE > Study of electronic characteristic of Cis diamine dichloride platine metal complexes using quantum mechanics calculations Tahseen Falih Mahdi,Wisam Shareef Irzooqi READ MORE > Synthesis, characterisation, molecular docking and in vitro antioxidant and antifungal activity evaluation of new Thiazolidin-4-one derivatives Kawther Khaleel Ibrahim,Rasim Farraj Muslim READ MORE > Comparison of NiFeCr and NiFe in ferromagnetic Josephson junctions Joshua Willard,Swapna Sindhu Mishra,Robert M. Klaes,Nicholas J. Emtage,Reza Loloee,Norman O. Birge READ MORE > Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method Vladimír Zobač,Mikael Kuisma,Ask Hjorth Larsen,Tuomas Rossi,Toma Susi READ MORE > Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity Rafael García-Meseguer,Elise Duboué-Dijon,Sergio Martí,J. Javier Ruiz-Pernía,Damien Laage,Iñaki Tuñón,James T. Hynes READ MORE > Excited-state structural characterization of a series of nanosecond-lived derivatives using x-ray solution scattering Bianca L. Hansen,Verena Markmann,Mátyás Pápai,Philipp Lenzen,Morten Lunn Haubro,Antal Mikeházi,Zoltán Németh,Andor Vancza,Matteo Levantino,Serhane Zerdane,Diana Bregenholt Zederkof,Dmitry Khakhulin,Asmus Ougaard Dohn,Martin Meedom Nielsen,Kristoffer Haldrup,György Vankó READ MORE > Thermal transport in 2D materials Kai Ren,Minglei Sun READ MORE > Charge localization in optoelectronic and photocatalytic applications: Computational perspective Francesco Ambrosio,Julia Wiktor READ MORE > Decoding diffraction and spectroscopy data with machine learning: A tutorial D. Vizoso,R. Dingreville READ MORE > Charge redistribution to reduce contact resistivity in NiSi/Si system through interface modification: A first-principles study Miaojia Yuan,Maokun Wu,Yichen Wen,Yilin Hu,Xuepei Wang,Boyao Cui,Jinhao Liu,Yishan Wu,Hong Dong,Feng Lu,Wei-Hua Wang,Pengpeng Ren,Sheng Ye,Hongliang Lu,Runsheng Wang,Zhigang Ji READ MORE > Coexistence of intrinsic magnetic topological state and spin-polarized nontrivial flatband in the honeycomb-kagome monolayers X2Rb3 (X=Cr, Mo, W) Jiashuo Liang,Hongshuang Liu,Bo Wang,Zeying Zhang,Liying Wang READ MORE > Tunable magneto-optical Kerr effect in two-dimensional non-collinear antiferromagnetic material HfFeCl6 Di Zhou,Ning Ding,Haoshen Ye,Shuai Dong,Shan-Shan Wang READ MORE > MView: A pre- and post-processing tool for quantum chemistry calculation Zhichao Huang,Jianwei Zhao,Lei Yang,Jiajie Zhu,Ranran Zhang READ MORE > Tunable layer-locked valley Hall effect in ferroelectric-magnetic-valley coupled breathing Kagome bilayer W3Br8 Yuxin Liu,Fanzheng Chen,Guichao Hu,Xiuwen Zhao,Xiaobo Yuan,Junfeng Ren READ MORE > Giant correlation, many body and exciton effects in Janus ferrovalley material H-FeClBr Chaobo Luo,Zhihui Jiang,Wenchao Liu,Zongyu Huang,Wenjuan Liu,Xiang Qi,Jiayu Dai,Xiangyang Peng READ MORE > Avian eye-inspired tetrachromatic-bidirectional synaptic transistor for multi-spectral recognition Mengyao Zhang,Yurong Jiang,Yan Zhang,Leiming Yu,Suicai Zhang,Xueping Li,Xiaohui Song,Kang Liu,Ding Wang,Jianye Wang,Congxin Xia READ MORE > Observation of disorder-driven dramatic enhancement of magnetic moment and giant magnetoresistance in a half-metallic Heusler nanoalloy Aquil Ahmad,Amal Kumar Das,Sanjeev Kumar Srivastava,Jyh-Pin Chou READ MORE > Ambient-pressure superconductivity above 22 K in hole-doped YB2 Xuejie Li,Wenbo Zhao,Yuzhou Hao,Xiaoying Wang,Zhibin Gao,Xiangdong Ding READ MORE > Spontaneous single-molecule dissociation in infrared nanocavities Johan F. Triana,Felipe Herrera READ MORE > Anomalous propagators and the particle–particle channel: Bethe–Salpeter equation Antoine Marie,Pina Romaniello,Xavier Blase,Pierre-François Loos READ MORE > Richardson–Gaudin states of non-zero seniority: Matrix elements Paul A. Johnson READ MORE > Application of Nosé–Hoover dynamics for coarse-graining molecular systems: An evaluation of reproducibility in Lennard-Jones systems Toru Yamada,Yohei Morinishi READ MORE > Decoupling ripple and tensile strain effects and understanding curvature effects on thermal conductivity of polycrystalline graphene Abhishek Kumar,Kunwar Abhikeern,Amit Singh READ MORE > Theoretical study of the excited states of NeH and of their non-adiabiatic couplings: A preliminary for the modeling of the dissociative recombination of NeH+ R. Hassaine,D. Talbi,R. P. Brady,J. Zs. Mezei,J. Tennyson,I. F. Schneider READ MORE > First principles studies of defect centers in two-dimensional NaCl associated with spin qubits Jijun Huang,Qiang Ke,Xueling Lei READ MORE > Planar tetracoordinate lithium in LiLi4F4+ cluster Lin-hong Miao,Yi-fan Yang,Hui-yu Zhang,Zhong-hua Cui READ MORE > Realizing reversible spin reorientation in van der Waals magnetic interfaces by strain Hongxing Li,Shaoxi Duan,Wei-Bing Zhang READ MORE > Microscopic roles of hydration on interfacial ion transfer after water finger break Teppei Kamimura,Tomonori Hirano,Akihiro Morita 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. 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