Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert October 2024 Quantum Chemistry MY SETTINGS > Simulated and experimental study of the chip deformation mechanisms of monocrystalline Cu    Bing Liu,Kai Jiang,Yuxiang Chen,Haijie Yang,Yurong Wang,Keyu Sun,Haiyang Li Nanotechnol. Precis. Eng. 8, 013007 (2025) Read the article → Optical properties and antimicrobial activity of PEG/Ag nanocomposites for food packaging application  Fatima A. Hamza Shams,Mahasin F. Hadi Al-Kadhemy AIP Conf. Proc. 3209, 020005 (2024) Read the article → In pursuit of novel material for providing renewable and sustainable energy via green hydrogen production  Y. Abghoui AIP Conf. Proc. 3118, 030001 (2024) Read the article → Synthesis and molecular docking studies of 1,2 disubstituted benzimidazole analogues with 4KFG and 3MDV as target proteins  Swikriti,Ritchu Babbar,Rashmi Arora AIP Conf. Proc. 3209, 030001 (2024) Read the article → Constrained nuclear-electronic orbital QM/MM approach for simulating complex systems with quantum nuclear delocalization effects incorporated  Xianyuan Zhao,Zehua Chen,Yang Yang Chem. Phys. Rev. 5, 041401 (2024) Read the article → Unconventional exchange bias and enhanced spin pumping efficiency due to diluted magnetic oxide at the Co/ZnO interface    Xiaoqi Liao,Chunmei Wang,Duo Zhao,Wei Tang,Huawei Liang,Yu-Jia Zeng,Chris Van Haesendonck,Qinghai Song,Haoliang Liu Appl. Phys. Rev. 11, 041405 (2024) Read the article → Data-driven approximations of topological insulator systems    Justin T. Cole,Michael J. Nameika APL Mach. Learn. 2, 046101 (2024) Read the article → Enhancing high-fidelity neural network potentials through low-fidelity sampling    Gang Seob Jung APL Mach. Learn. 2, 046102 (2024) Read the article → Exploring qubit-ADAPT-VQE for materials discovery in direct air capture    Marco Antonio Barroca,Rodrigo Neumann Barros Ferreira,Mathias Steiner APL Quantum 1, 046103 (2024) Read the article → Adsorption of cytochrome c on different self-assembled monolayers: The role of surface chemistry and charge density  Shengjiang Yang,Chunwang Peng,Jie Liu,Hai Yu,Zhiyong Xu,Yun Xie,Jian Zhou Biointerphases 19, 051005 (2024) Read the article → Design molecular modelling and biological studies of thiazolidinone derivatives with their target proteins  Sabnam Parveen,Ritchu Babbar,Vishnu Nayak Badavath AIP Conf. Proc. 3209, 060015 (2024) Read the article → The effect of additive polarity levels on the bond stability and RON of low-octane hydrocarbons  Musyaroh,Widya Wijayanti,Mega Nur Sasongko,Winarto AIP Conf. Proc. 3090, 080013 (2024) Read the article → Wettability regulation of the electric double-layer structural evolution of complex fluids: Insights into thermodynamic and electrical properties  Hongwei Chen (陈鸿伟),陈鸿伟,Yiming Han (韩一鸣),韩一鸣,Meng Wang (王猛),王猛,Xiang Wei (魏翔),魏翔,Yangfan Song (宋杨凡),宋杨凡,Zhuo Liu (刘卓),刘卓 Physics of Fluids 36, 102015 (2024) Read the article → Resonance and surfactant effects on the interaction of a rising bubble and a sedimenting particle in an oscillating fluid  Lyudmila Klimenko,Tatyana Lyubimova Physics of Fluids 36, 102113 (2024) Read the article → A nonequilibrium statistical mechanics derivation of the hydrodynamic equations of simple fluids using a noncanonical form of the Poisson bracket  Brian J. Edwards,Antony N. Beris Physics of Fluids 36, 103109 (2024) Read the article → Two-dimensional viscous study of coupled nonlinear fluid resonances in two narrow gaps  Zhiwei Song (宋志伟),宋志伟,Chenglong Mi (米成龙),米成龙,Zhongbing Zhou (周忠兵),周忠兵,Junliang Gao (高俊亮),高俊亮,Yingyi Liu (刘盈溢),刘盈溢 Physics of Fluids 36, 103112 (2024) Read the article → Transient microstructural behavior of methanol/n-heptane droplets under supercritical conditions  Zhanyuan Wang (王佔元),王佔元,Wanhui Zhao (赵万辉),赵万辉,Haiqiao Wei (卫海桥),卫海桥,Gequn Shu (舒歌群),舒歌群,Lei Zhou (周磊),周磊 Physics of Fluids 36, 103328 (2024) Read the article → Simultaneous resonance characteristics of cylindrical bubbles under dual-frequency acoustic excitation based on singular-perturbation theory  Jiaxin Yu (于佳鑫),于佳鑫,Jinxin Luo (罗锦昕),罗锦昕,Xiangqing Zhang (张湘晴),张湘晴,Yuning Zhang (张宇宁),张宇宁,Yuning Zhang (张宇宁),张宇宁 Physics of Fluids 36, 103345 (2024) Read the article → Effect of wettability and surface roughness on flow and heat transfer characteristics in nanochannels  Shanshan Miao (苗珊珊),苗珊珊,Guodong Xia (夏国栋),夏国栋,Wenbin Zhou (周文斌),周文斌,Huiqing Shang (尚惠青),尚惠青 Physics of Fluids 36, 103613 (2024) Read the article → Molecular dynamics analysis of the crossover phenomenon in supercritical carbon dioxide  Sina Li (李思娜),李思娜,Wei Deng (邓炜),邓炜,Sihong He (和思宏),和思宏,Kwun Ting Lau (劉冠廷),劉冠廷,Dongxu Ji (纪冬旭),纪冬旭,Xuan Zhang (张旋),张旋,Jiyun Zhao (赵吉运),赵吉运 Physics of Fluids 36, 104114 (2024) Read the article → Atomistic simulation of Na2Ti3O7: Defects, dopants, and diffusion properties    Jenevan Irranious,Poobalasuntharam Iyngaran,Poobalasingam Abiman,Navaratnarajah Kuganathan AIP Advances 14, 105110 (2024) Read the article → Strain-tunable lattice and energy gap in bulk black phosphorus    Yafeng Deng,Yafei Zhao,Yongkang Xu,Xingze Dai,Shuanghai Wang,Kun He,Yongbing Xu,Liang He AIP Advances 14, 105212 (2024) Read the article → ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals  Valerii Chuiko,Addison D. S. Richards,Gabriela Sánchez-Díaz,Marco Martínez-González,Wesley Sanchez,Giovanni B. Da Rosa,Michelle Richer,Yilin Zhao,William Adams,Paul A. Johnson,Farnaz Heidar-Zadeh,Paul W. Ayers J. Chem. Phys. 161, 132503 (2024) Read the article → Improved Gaussian basis sets for norm-conserving 4f-in-core pseudopotentials of trivalent lanthanides (Ln = Ce–Lu)  Jun-Bo Lu,Yang-Yang Zhang,Xue-Lian Jiang,Lian-Wei Ye,Jun Li J. Chem. Phys. 161, 134115 (2024) Read the article → Monte Carlo methods in the manifold of Hartree–Fock–Bogoliubov wave functions  Ettore Vitali,Peter Rosenberg,Shiwei Zhang J. Chem. Phys. 161, 134116 (2024) Read the article → Multiband topological acoustic waveguide with multistage toroidal resonant cavities    Zhi Zhang,Xiao Liang,Jiaming Chu,Jiangxia Luo,Daxiang Meng,Zhuo Zhou J. Appl. Phys. 136, 135104 (2024) Read the article → No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes  Nadine C. Bradbury,Barry Y. Li,Tucker Allen,Justin R. Caram,Daniel Neuhauser J. Chem. Phys. 161, 141101 (2024) Read the article → Topological valley magnons and tunable thermal rectification in staggered Kagome ferromagnets    Yuheng Xing,Wenjuan Qiu,Chunwei Zhang,Ning Xu,Haiyang Zhang J. Appl. Phys. 136, 143901 (2024) Read the article → Interface defect state induced spin injection in organic magnetic tunnel junctions    Pamulapati Soujanya,Debajit Deb J. Appl. Phys. 136, 143903 (2024) Read the article → Bridging electronic and classical density-functional theory using universal machine-learned functional approximations  Michelle M. Kelley,Joshua Quinton,Kamron Fazel,Nima Karimitari,Christopher Sutton,Ravishankar Sundararaman J. Chem. Phys. 161, 144101 (2024) Read the article → Insights into oxygen vacancy dynamics in HfO2–ZrO2 superlattice ferroelectric films: Implications for device reliability    Maokun Wu,Boyao Cui,Xuepei Wang,Miaojia Yuan,Yishan Wu,Yichen Wen,Jinhao Liu,Ting Zhang,Pengpeng Ren,Sheng Ye,Runsheng Wang,Zhigang Ji,Ru Huang J. Appl. Phys. 136, 144101 (2024) Read the article → Charge transport in organic semiconductors from the mapping approach to surface hopping    Johan E. Runeson,Thomas J. G. Drayton,David E. Manolopoulos J. Chem. Phys. 161, 144102 (2024) Read the article → ADCHα-I population analysis and constrained dipole moment density functional theory in force fields for molecular simulations  Javier Carmona-Espíndola,Valeria García-Melgarejo,Edgar Núñez-Rojas,Samantha Mendoza,Abraham García,José L. Gázquez,José Alejandre J. Chem. Phys. 161, 144103 (2024) Read the article → Variational quantum imaginary time evolution for matrix product state Ansatz with tests on transcorrelated Hamiltonians  Hao-En Li,Xiang Li,Jia-Cheng Huang,Guang-Ze Zhang,Zhu-Ping Shen,Chen Zhao,Jun Li,Han-Shi Hu J. Chem. Phys. 161, 144104 (2024) Read the article → Equilibrium densities of intrinsic defects in transition metal diselenides of molybdenum and tungsten  Luke N. Holtzman,Preston Allen Vargas,Richard G. Hennig,Katayun Barmak J. Chem. Phys. 161, 144105 (2024) Read the article → Path-filtering in path-integral simulations of open quantum systems using GFlowNets  Jeremy Lackman-Mincoff,Moksh Jain,Nikolay Malkin,Yoshua Bengio,Lena Simine J. Chem. Phys. 161, 144106 (2024) Read the article → Computational screening of single-atom transition metals on boron-rich boron nitride nanosheets for efficient hydrogen evolution catalysis in all pH range  Yuhua Wei,Feng Gao,Jiantao Yuan,Hao Xie,Duo Xiao,Hui Zhang,Yin Wang,Wei Ren J. Chem. Phys. 161, 144108 (2024) Read the article → Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of using statistical methods and quantum chemistry calculations  Gema Raposo-Hernández,Rafael R. Pappalardo,Florent Réal,Valérie Vallet,Enrique Sánchez Marcos J. Chem. Phys. 161, 144109 (2024) Read the article → Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment  Lukas Schreder,Sandra Luber J. Chem. Phys. 161, 144110 (2024) Read the article → Spin relaxation dynamics with a continuous spin environment: The dissipaton equation of motion approach  Wenxiang Ying,Yu Su,Zi-Hao Chen,Yao Wang,Pengfei Huo J. Chem. Phys. 161, 144112 (2024) Read the article → An ab initio approach to the Hugoniot    Jacob S. Wilkins,Matt I. J. Probert J. Chem. Phys. 161, 144113 (2024) Read the article → A simplified method for theoretical sum frequency generation spectroscopy calculation and interpretation: The "pop model"  Wanlin Chen,Dorian Louaas,Flavio Siro Brigiano,Simone Pezzotti,Marie-Pierre Gaigeot J. Chem. Phys. 161, 144115 (2024) Read the article → From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron  Vít Turčin,Tatiana Nemirovich,Pavel Jungwirth J. Chem. Phys. 161, 144302 (2024) Read the article → Jahn–Teller and pseudo-Jahn–Teller effects on the vibronic structure of the photoionized spectrum of cyanopropyne  Karunamoy Rajak,Ashwani K. Tiwari J. Chem. Phys. 161, 144303 (2024) Read the article → n-changing population of Rydberg states by low-energy electron–Rydberg collisions  Yufan Li,Feng Fang,Wenchang Zhou,Dingming Liu,Zhangru He,Dongmei Zhao,Bennaceur Najjari,Jie Yang J. Chem. Phys. 161, 144304 (2024) Read the article → Statistical adiabatic channel model for termolecular reactions    J. Pérez-Ríos J. Chem. Phys. 161, 144305 (2024) Read the article → Vibronic coupling in the energetically six lowest electronic states of oxirane radical cation  Vadala Jhansi Rani,Arun Kumar Kanakati,S. Mahapatra J. Chem. Phys. 161, 144306 (2024) Read the article → The origin of broadband blue emission in zero-dimensional organic lead iodine perovskites: A first-principles study  Jieyao Tan,Xingxing Jiang,Dongyu Liu,Ahmad Ostovari Moghaddam,Vasily S. Stolyarov,Shifang Xiao,Andrey S. Vasenko J. Chem. Phys. 161, 144307 (2024) Read the article → Anion photoelectron spectroscopy and chemical bonding of ThS2− and ThSO−  Mary Marshall,Zhaoguo Zhu,Truong-Son Nguyen,Burak A. Tufekci,Kathryn Foreman,Kirk A. Peterson,Kit H. Bowen J. Chem. Phys. 161, 144309 (2024) Read the article → A theoretical study of thermal properties and structural evolution in binary carbonates phase change material: Machine learning-enhanced sampling strategy  Heqing Tian,Wenguang Zhang,Chaxiu Guo J. Chem. Phys. 161, 144501 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 This email has been sent to znamenski.someunknown@blogger.com 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. To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@aip.org. 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