Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert April 2024 Quantum Chemistry MY SETTINGS > Molecular structure and theoretical investigations on corrosion inhibition studies of 2-(Tert-Butylamino)-1-[4-Hydroxy-3-(Hydroxymethyl)Phenyl]Ethanol  Rubarani P. Gangadharan AIP Conf. Proc. 3037, 020010 (2024) Read the article → Origin of discrete donor–acceptor pair transitions in 2D Ruddlesden–Popper perovskites  Setatira Gorji,Marie Krečmarová,Alejandro Molina,Maria C. Asensio,Andrés F. Gualdrón-Reyes,Jesús Rodríguez-Romero,Hamid Pashaei-Adl,Rodolfo Canet-Albiach,Luca Schio,Massimo Tormen,Luca Floreano,Iván Mora-Seró,Juan P. Martínez Pastor,Juan Francisco Sánchez-Royo,Guillermo Muñoz Matutano Appl. Phys. Rev. 11, 021401 (2024) Read the article → High-throughput thermoelectric materials screening by deep convolutional neural network with fused orbital field matrix and composition descriptors  Mohammed Al-Fahdi,Kunpeng Yuan,Yagang Yao,Riccardo Rurali,Ming Hu Appl. Phys. Rev. 11, 021402 (2024) Read the article → Enhancing quantum annealing in digital–analog quantum computing    Tadashi Kadowaki APL Quantum 1, 026101 (2024) Read the article → Study of the adsorption sites of high entropy alloys for CO2 reduction using graph convolutional network    H. Oliaei,N. R. Aluru APL Mach. Learn. 2, 026103 (2024) Read the article → Simulation of cavitation erosion damage and structural evolution caused by nano-bubbles for iron  Chao Tan,Jian Shang,Zhen Li Physics of Fluids 36, 042003 (2024) Read the article → A Hamiltonian theory for nonlinear resonant wave–particle interaction in weakly inhomogeneous magnetic field    Jiangshan Zheng,Ge Wang,Bo Li Phys. Plasmas 31, 042104 (2024) Read the article → Electrical conductivity of hydrogen plasmas: Low-density benchmarks and virial expansion including e–e collisions    G. Röpke Phys. Plasmas 31, 042301 (2024) Read the article → Neutrality in the average-atom model    Gérald Faussurier Phys. Plasmas 31, 042703 (2024) Read the article → Improved accuracy and robustness of electron density profiles from JET's X-mode frequency-modulated continuous-wave reflectometers  R. B. Morales,A. Salmi,P. Abreu,C. H. S. Amador,L. Appel,P. Carman,J. Fessey,J. Flanagan,M. Fontana,L. Frassinetti,C. Giroud,S. Hacquin,S. Heuraux,L. Meneses,G. Ronchi,R. Sabot,A. Silva,A. Sirinelli,G. Szepesi,D. Taylor,D. Terranova Rev. Sci. Instrum. 95, 043501 (2024) Read the article → Atoms as words: A novel approach to deciphering material properties using NLP-inspired machine learning on crystallographic information files (CIFs)    Lalit Yadav AIP Advances 14, 045205 (2024) Read the article → First principles study on the elastic properties of two-dimensional Janus ZrXY (X/Y = Cl, Br, and I, X ≠ Y)    Ming Yang,Lu Chen,Duohui Huang,Xingyong Huang AIP Advances 14, 045303 (2024) Read the article → Aging of magnetic skyrmions in a confined geometry    Youhui Gao AIP Advances 14, 045304 (2024) Read the article → An in situ study on coalbed methane seepage related to multiple physical fields: A case study from the Qinnan-East Block in the Qinshui Basin, China  Ya Meng (孟雅),孟雅,Zhiping Li (李治平),李治平,Fengpeng Lai (赖枫鹏),赖枫鹏,Weimin Chen (陈为民),陈为民,Kun Zhao (赵坤),赵坤 Physics of Fluids 36, 047109 (2024) Read the article → DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations  Nathan London,Dil K. Limbu,Mohammad R. Momeni,Farnaz A. Shakib J. Chem. Phys. 160, 132501 (2024) Read the article → Investigation of the areas with high D07-band emission in multicrystalline silicon wafers using electron microscopy and hyperspectral photoluminescence imaging    Annett Thøgersen,Ingvild J. T. Jensen,Torbjørn Mehl,Ingunn Burud,Espen Olsen,Inga Gudem Ringdalen,Junjie Zhu,Rune Søndenå J. Appl. Phys. 135, 133101 (2024) Read the article → Geometry-dependent acoustic higher-order topological phases on a two-dimensional honeycomb lattice    Shi-Qiao Wu,Zhi-Kang Lin,Yongyao Li,Jianing Xie J. Appl. Phys. 135, 133104 (2024) Read the article → Static and dynamic magnetic behavior of YBCO/Co/IrMn heterostructures    M. A. Sousa,A. Honorato,Liying Liu,I. L. C. Merino,M. S. Pessoa,P. C. Morais,F. J. Litterst,E. C. Passamani,M. B. Fontes,E. Baggio-Saitovitch J. Appl. Phys. 135, 133901 (2024) Read the article → Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2  Yubo Zhang,Da Ke,Junxiong Wu,Chutong Zhang,Lin Hou,Baichen Lin,Zuhuang Chen,John P. Perdew,Jianwei Sun J. Chem. Phys. 160, 134101 (2024) Read the article → Temperature-transferable tight-binding model using a hybrid-orbital basis    Martin Schwade,Maximilian J. Schilcher,Christian Reverón Baecker,Manuel Grumet,David A. Egger J. Chem. Phys. 160, 134102 (2024) Read the article → Nonequilibrium fluctuations of chemical reaction networks at criticality: The Schlögl model as paradigmatic case  Benedikt Remlein,Udo Seifert J. Chem. Phys. 160, 134103 (2024) Read the article → An analysis of double-quantum coherence ESR in an N-spin system: Analytical expressions and predictions  Aritro Sinha Roy,John A. Marohn,Jack H. Freed J. Chem. Phys. 160, 134105 (2024) Read the article → The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics  Mattia Bondanza,Tommaso Nottoli,Michele Nottoli,Lorenzo Cupellini,Filippo Lipparini,Benedetta Mennucci J. Chem. Phys. 160, 134106 (2024) Read the article → Long-range magnon transfer across a bridging ferromagnetic chain via sequential and tunnel routes    Elmar Petrov J. Appl. Phys. 135, 134301 (2024) Read the article → Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations  Jorge Nochebuena,Shubin Liu,G. Andrés Cisneros J. Chem. Phys. 160, 134301 (2024) Read the article → Dissociative photoionization of phenyl triflate, a photoacid generator for photolithography, at 92 eV  V. Laffert,F. S. Sajjadian,R. Richter,M. J. van Setten,F. Holzmeier J. Chem. Phys. 160, 134303 (2024) Read the article → Master equation modeling of blackbody infrared radiative dissociation (BIRD) of hydrated peroxycarbonate radical anions    Magdalena Salzburger,Michael Hütter,Christian van der Linde,Milan Ončák,Martin K. Beyer J. Chem. Phys. 160, 134304 (2024) Read the article → Computational investigation of structural, electronic, and spectroscopic properties of Ni and Zn metalloporphyrins with varying anchoring groups    Beenish Bashir,Maha M. Alotaibi,Andre Z. Clayborne J. Chem. Phys. 160, 134305 (2024) Read the article → Newly observed low-lying Ω = 1 state of PbO  Katsunari Enomoto,Taichi Tojo,Kaori Kobayashi,Susumu Kuma,Ayami Hiramoto,Yuki Miyamoto,Masaaki Baba J. Chem. Phys. 160, 134306 (2024) Read the article → State-to-state study of non-equilibrium recombination of oxygen and nitrogen molecules  Robyn L. Macdonald J. Chem. Phys. 160, 134307 (2024) Read the article → Modulation of supramolecular structure by stepwise removal of tert-butyl groups from tetraazaperopyrene derivatives on Ag(111)  Boyu Fu,Yurou Guan,Wei Yuan,Jianqun Geng,Zhenliang Hao,Zilin Ruan,Shijie Sun,Yong Zhang,Wei Xiong,Lei Gao,Yulan Chen,Wei Ji,Jianchen Lu,Jinming Cai J. Chem. Phys. 160, 134308 (2024) Read the article → Alkali hydroxide (LiOH, NaOH, KOH) in water: Structural and vibrational properties, including neutron scattering results    Ruru Ma,Nitish Baradwaj,Ken-ichi Nomura,Aravind Krishnamoorthy,Rajiv K. Kalia,Aiichiro Nakano,Priya Vashishta J. Chem. Phys. 160, 134309 (2024) Read the article → Effect of water film evaporation on the shale gas transmission in inorganic nanopores under viscosity  Haoyi Wang,Weihong Peng,Liangyu Hu,Wei Zhang J. Chem. Phys. 160, 134501 (2024) Read the article → Depletion forces in dense mixtures of spheres and rods  Jorge J. Pedrozo-Romero,Gabriel Pérez-Ángel J. Chem. Phys. 160, 134502 (2024) Read the article → The impact of salinity on the cohesion process of quartz substracts: A molecular dynamics study  Yubing Ouyang,Yanming Liu,Yujian Fan,Yang Zhou,Tao Shi J. Chem. Phys. 160, 134503 (2024) Read the article → Effect of substrate mismatch, orientation, and flexibility on heterogeneous ice nucleation  M. Camarillo,J. Oller-Iscar,M. M. Conde,J. Ramírez,E. Sanz J. Chem. Phys. 160, 134505 (2024) Read the article → Anionic oxyl radical formed on CrVI-oxo anchored on the defect site of the UiO-66 node facilitates methane to methanol conversion  Yuyao Qin,Liwen Li,Huixian Liu,Jinyu Han,Hua Wang,Xinli Zhu,Qingfeng Ge J. Chem. Phys. 160, 134701 (2024) Read the article → Attractive crowding effect on passive and active polymer looping kinetics  Ran Yan,Chaonan Zhao,Nanrong Zhao J. Chem. Phys. 160, 134902 (2024) Read the article → Estimating the lattice thermal conductivity of AlCoCrNiFe high-entropy alloy using machine learning    Jie Lu,Xiaona Huang,Yanan Yue J. Appl. Phys. 135, 135104 (2024) Read the article → The optimization of evaporation rate in graphene-water system by machine learning algorithm    Degao Qiao,Ming Yang,Yin Gao,Jue Hou,Xingli Zhang,Hang Zhang J. Appl. Phys. 135, 135302 (2024) Read the article → Identifying the charge states of carbon vacancies in 4H-SiC by ab initio metadynamics    Yuanchao Huang,Xuanyu Jiang,Tianqi Deng,Deren Yang,Xiaodong Pi J. Appl. Phys. 135, 135701 (2024) Read the article → Experimental testing of the Prandtl–Tomlinson model: Molecular origin of rotational friction    Weichao Zheng Appl. Phys. Lett. 124, 141601 (2024) Read the article → High-pressure and high-temperature modulation of one-dimensional infinite chain in SeO2  Wencheng Lu,Siyu Liu,Jinqun Cai,Ping Ning,Chuanheng Ma,Guangtao Liu,Hongbo Wang,Qing Guo,Mi Zhou,Yanchao Wang,Yanming Ma Appl. Phys. Lett. 124, 142105 (2024) Read the article → Flexible artificial synapses with robust bending stability based on all inorganic lead-free bismuth perovskite  Feifei Luo,Xinci Chen,Qiaoyu Guo,Qiao Wang,Yanzhao Wu,Xuechen Jiao,Xianmin Zhang Appl. Phys. Lett. 124, 142106 (2024) Read the article → Features of phonon scattering by a spherical pore: Molecular dynamics insight  Mykola Isaiev,Nataliia Kyrychenko,Vasyl Kuryliuk,David Lacroix Appl. Phys. Lett. 124, 142202 (2024) Read the article → Strong Rashba effect induced by mechanical strain in the GeTe monolayer  Weiwei Ju,Mengjie Li,Jing Chen,Tongwei Li,Xinxin Wang,Dawei Kang,Haisheng Li,Bao Zhao Appl. Phys. Lett. 124, 142402 (2024) Read the article → Effects of structural variations to x-ray absorption spectra of g-C3N4: Insight from DFT and TDDFT simulations  Jun-Rong Zhang,Sheng-Yu Wang,Minrui Wei,Qiang Fu,Weijie Hua Appl. Phys. Lett. 124, 143101 (2024) Read the article → Melting point of iron at high pressure: An assessment of uncertainties and effect of electronic temperature  Liming Zhao,Vincenzo Lordi,Amit Samanta Appl. Phys. Lett. 124, 144105 (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. 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