Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert March 2024 Quantum Chemistry MY SETTINGS > Coherent reflection recovery in scattering from the ocean surface using the frequency-difference autoproduct  Nicholas J. Joslyn,Peter H. Dahl,David R. Dowling J. Acoust. Soc. Am. 155, 1868–1880 (2024) Read the article → Comparative investigation of reactivity, stability, structural and thermodynamic parameters of heterocyclic carboxylic acids and their benzofused derivatives: A DFT foresight  Suchitra Budania,Asha Jain AIP Conf. Proc. 3087, 020001 (2024) Read the article → Improved optical and electrical response by glancing angle synthesized Al2O3 nanorod array device  Abhijit Das,Naorem Khelchand Singh,Laishram Robindro Singh,Mitra Barun Sarkar J. Vac. Sci. Technol. B 42, 022211 (2024) Read the article → Theoretical investigation for new suggestion derivatives of sulfonylurea drug  Abbas Drea,Marwa Jalil,Thamer A. A. M. Alalwani AIP Conf. Proc. 3092, 030003 (2024) Read the article → Area-selective deposition of germanium on patterned graphene/monolayer molybdenum disulfide stacks via dipole engineering    Yeonjoo Lee,Towfiq Ahmed,Xuejing Wang,Michael T. Pettes,Yeonhoo Kim,Jeongwon Park,Woo Seok Yang,Kibum Kang,Young Joon Hong,Soyeong Kwon,Jinkyoung Yoo APL Mater. 12, 031103 (2024) Read the article → Structural study of nickelate based heterostructures    Lucia Varbaro,Bernat Mundet,Subhadeep Bandyopadhyay,Claribel Domínguez,Jennifer Fowlie,Lukas Korosec,Chih-Ying Hsu,Duncan T. L. Alexander,Philippe Ghosez,Jean-Marc Triscone APL Mater. 12, 031104 (2024) Read the article → Influence of thickness scaling on the electronic structure and optical properties of oxygen deficient BaBiO3-δ thin films grown on SrTiO3-buffered Si(001) substrate    I. Ahmed,M. Korytov,S. Sergeant,T. Nuytten,T. Conard,S. De Gendt,C. Merckling APL Mater. 12, 031105 (2024) Read the article → Experimental study on the surface wave mode of a liquid film under the coupling effect of acoustic oscillation and electric field  Su-shuang Ma (马肃爽),马肃爽,Zi-yi Yan (严梓奕),严梓奕,Run-jia Zhao (赵润佳),赵润佳,Ping Wang (王平),王平,Bo-qi Jia (贾伯琦),贾伯琦 Physics of Fluids 36, 031704 (2024) Read the article → Coupled nonlinear drift and IAWs in streaming O–H plasma of upper ionosphere  Shaukat Ali Shan,Usman Saeed,Hamid Saleem Phys. Plasmas 31, 032104 (2024) Read the article → Interlayer registry effects on the electronic and piezoelectric properties of transition metal dichalcogenide bilayers  S. R. J. Likith,Geoff L. Brennecka,Cristian V. Ciobanu J. Vac. Sci. Technol. A 42, 032201 (2024) Read the article → A direct Monte Carlo approach for the modeling of neutrals at the plasma edge and its self-consistent coupling with the 2D fluid plasma edge turbulence model HESEL  Kristoffer Kvist,Alexander Simon Thrysøe,Troels Haugbølle,Anders Henry Nielsen Phys. Plasmas 31, 032302 (2024) Read the article → Island myriads in periodic potentials  Matheus J. Lazarotto,Iberê L. Caldas,Yves Elskens Chaos 34, 033115 (2024) Read the article → SPH code development for X-pinch plasma simulation  Su-San Park,Deok-Kyu Kim,Seunggi Ham,Kyoung-Jae Chung,Yong-Su Na,Eung Soo Kim Phys. Plasmas 31, 033901 (2024) Read the article → Porosity and specific surface area dependence of shock-induced plasticity and melting in open-cell nanoporous Cu    Min Shang,Ze'an Tian,Liang Wang AIP Advances 14, 035108 (2024) Read the article → Transport cross sections and collision integrals for N(4S)–O(3P) and N(4S)–O(1D) interactions in high-temperature air plasmas  Zi Ding (丁子),丁子,Zhi Qin (秦智),秦智,Linhua Liu (刘林华),刘林华 Physics of Fluids 36, 037105 (2024) Read the article → Influence of uniform currents on nonlinear characteristics of double-wave-group focusing  Binzhen Zhou (周斌珍),周斌珍,Kanglixi Ding (丁康礼玺),丁康礼玺,Jiashuo Huang (黄嘉硕),黄嘉硕,Lei Wang (王磊),王磊,Jinling Guo (郭金伶),郭金伶,Tianning Tang (唐天宁),唐天宁 Physics of Fluids 36, 037125 (2024) Read the article → Screen and design of deep eutectic solvents (DESs) for the extraction of delphinidin-3-sambubioside from Hibiscus sabdariffa via COSMO-RS  Raihanah Roslan,Kiki Adi Kurnia,Noorhafizah Hasanudin,Nurfathiah Izzaty Mohd Faridz Hilmy,Muhammad Syafiq Hazwan Ruslan AIP Conf. Proc. 3041, 050003 (2024) Read the article → Molecular docking simulation of copper oxide and zinc oxide nanoparticles toward target enzyme SARS-CoV-2 Rdrp  Syarafina Ramadhanisa Kurnianto,Ara Gamaliel Boanerges Simarmata,Jaka Fajar Fatriansyah,Muhammad Anis,Raihan Kenji Rizqillah,Muhammad Ariq Yasin AIP Conf. Proc. 3080, 060001 (2024) Read the article → Molecular docking and pharmacophore analysis of trisindoline 1 against human topoisomerase II and human derived growth factor  Awik Puji Dyah Nurhayati,Adik Mayang Indiani,Evira Nadila Oktyasti,Mardi Santoso,Edwin Setiawan,Nurul Jadid,Muhamad Amin AIP Conf. Proc. 3080, 060004 (2024) Read the article → Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations    Anoop Kishore Vatti,Srikanth Divi,Poulumi Dey J. Chem. Phys. 160, 090901 (2024) Read the article → CMaize: Simplifying inter-package modularity from the build up  Zachery Crandall,Theresa L. Windus,Ryan M. Richard J. Chem. Phys. 160, 092502 (2024) Read the article → GPAW: An open Python package for electronic structure calculations    Jens Jørgen Mortensen,Ask Hjorth Larsen,Mikael Kuisma,Aleksei V. Ivanov,Alireza Taghizadeh,Andrew Peterson,Anubhab Haldar,Asmus Ougaard Dohn,Christian Schäfer,Elvar Örn Jónsson,Eric D. Hermes,Fredrik Andreas Nilsson,Georg Kastlunger,Gianluca Levi,Hannes Jónsson,Hannu Häkkinen,Jakub Fojt,Jiban Kangsabanik,Joachim Sødequist,Jouko Lehtomäki,Julian Heske,Jussi Enkovaara,Kirsten Trøstrup Winther,Marcin Dulak,Marko M. Melander,Martin Ovesen,Martti Louhivuori,Michael Walter,Morten Gjerding,Olga Lopez-Acevedo,Paul Erhart,Robert Warmbier,Rolf Würdemann,Sami Kaappa,Simone Latini,Tara Maria Boland,Thomas Bligaard,Thorbjørn Skovhus,Toma Susi,Tristan Maxson,Tuomas Rossi,Xi Chen,Yorick Leonard A. Schmerwitz,Jakob Schiøtz,Thomas Olsen,Karsten Wedel Jacobsen,Kristian Sommer Thygesen J. Chem. Phys. 160, 092503 (2024) Read the article → Electric manipulation of the magnetization in heterostructure Pt/Co/Bi2Se3  Zhen Wang,Fenglong Wang,Hao Shen,Zhaoyang Hou,Jinguo Wang,Gang Shi,Chunlong Xu J. Appl. Phys. 135, 093904 (2024) Read the article → Avoiding matrix exponentials for large transition rate matrices  Pedro Pessoa,Max Schweiger,Steve Pressé J. Chem. Phys. 160, 094109 (2024) Read the article → Cavity-modified molecular dipole switching dynamics  Jared D. Weidman,Mohammadhossein (Shahriyar) Dadgar,Zachary J. Stewart,Benjamin G. Peyton,Inga S. Ulusoy,Angela K. Wilson J. Chem. Phys. 160, 094111 (2024) Read the article → The approximate coupled-cluster methods CC2 and CC3 in a finite magnetic field  Marios-Petros Kitsaras,Laura Grazioli,Stella Stopkowicz J. Chem. Phys. 160, 094112 (2024) Read the article → Connecting microscopic and mesoscopic mechanics in model structural glasses  David Richard J. Chem. Phys. 160, 094113 (2024) Read the article → GUGA-based MRCI approach with core-valence separation approximation (CVS) for the calculation of the core-excited states of molecules  Qi Song,Baoyuan Liu,Junfeng Wu,Wenli Zou,Yubin Wang,Bingbing Suo,Yibo Lei J. Chem. Phys. 160, 094114 (2024) Read the article → Force matching and iterative Boltzmann inversion coarse grained force fields for ZIF-8  Cecilia M. S. Alvares,Rocio Semino J. Chem. Phys. 160, 094115 (2024) Read the article → First-principles study of high-pressure structural phase transition and superconductivity of YBeH8  Jianhui Du,Qiwen Jiang,Zihan Zhang,Wendi Zhao,Ling Chen,ZiHao Huo,Hao Song,Fubo Tian,Defang Duan,Tian Cui J. Chem. Phys. 160, 094116 (2024) Read the article → A reactive molecular dynamics model for uranium/hydrogen containing systems  Artem Soshnikov,Rebecca Lindsey,Ambarish Kulkarni,Nir Goldman J. Chem. Phys. 160, 094117 (2024) Read the article → Water molecule elimination from the protonated methanol dimer ion—An example of a size-selective intracluster reaction  Thibaud Salbaing,Denis Comte,Léo Lavy,Hector Lissillour,Laura Parrado Ospina,Paul Bertier,Linda Feketeová,Florent Calvo,Bernadette Farizon,Michel Farizon,Tilmann Märk J. Chem. Phys. 160, 094301 (2024) Read the article → Low barriers to internal rotation in the microwave spectrum of 2,5-dimethylfluorobenzene  Haoyue Sun,Safa Khemissi,Isabelle Kleiner,Ha Vinh Lam Nguyen J. Chem. Phys. 160, 094302 (2024) Read the article → Low-temperature high-yield fabrication of colloidal Si quantum dots with in situ tunability for luminescence band from red to green  Takayuki Higuchi,Nobuyoshi Koshida,Toshihiro Nakamura J. Appl. Phys. 135, 094303 (2024) Read the article → Matrix-formation dynamics dictate methyl nitrite conformer abundance  Emily K. Hockey,Nathan McLane,Korina Vlahos,Laura M. McCaslin,Leah G. Dodson J. Chem. Phys. 160, 094303 (2024) Read the article → First detection and absolute transition frequencies in the (3–0) band of D2  S. Kassi,H. Fleurbaey,A. Campargue J. Chem. Phys. 160, 094306 (2024) Read the article → Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers    Matej Ditte,Matteo Barborini,Alexandre Tkatchenko J. Chem. Phys. 160, 094309 (2024) Read the article → Electron impact partial ionization cross sections: R-carvone, 2-butanol, imidazole, and 2-nitroimidazole  Suriyaprasanth Shanmugasundaram,Rounak Agrawal,Dhanoj Gupta J. Chem. Phys. 160, 094310 (2024) Read the article → Vibrational signatures of dynamic excess proton storage between primary amine and carboxylic acid groups  F. Gámez,J. R. Avilés-Moreno,J. Martens,G. Berden,J. Oomens,B. Martínez-Haya J. Chem. Phys. 160, 094311 (2024) Read the article → Identifying gap-closings in open non-Hermitian systems by biorthogonal polarization  Ipsita Mandal J. Appl. Phys. 135, 094402 (2024) Read the article → Assessing the thermal conductivity of amorphous SiN by approach-to-equilibrium molecular dynamics  Achille Lambrecht,Guido Ori,Carlo Massobrio,Mauro Boero,Evelyne Martin,ADynMat consortium J. Chem. Phys. 160, 094505 (2024) Read the article → Viscoelastic relaxation and topological fluctuations in glass-forming liquids  Chi-Huan Tung,Shou-Yi Chang,Sidney Yip,Yangyang Wang,Jan-Michael Y. Carrillo,Bobby G. Sumpter,Yuya Shinohara,Changwoo Do,Wei-Ren Chen J. Chem. Phys. 160, 094506 (2024) Read the article → Phase transitions of choline dihydrogen phosphate: A vibrational spectroscopy and periodic DFT study  Vitor H. Paschoal,Mauro C. C. Ribeiro J. Chem. Phys. 160, 094507 (2024) Read the article → The conductivity of Nb2O5 enhanced by the triple effect of fluorine doping, oxygen vacancy, and carbon modification for improving the lithium storage performance  Yuda Lin,Yiheng Chen,Liting Qiu,Shenghui Zheng J. Chem. Phys. 160, 094708 (2024) Read the article → ReaxFF molecular dynamics simulations of methane clathrate combustion  Dongsheng Bai,Jie Zhang J. Chem. Phys. 160, 094710 (2024) Read the article → Revealing the reason for enhanced CZTSSe device performance after Ag heavily doped into absorber surface  Siyu Wang,Zhan Shen,Yue Liu,Yi Zhang J. Chem. Phys. 160, 094711 (2024) Read the article → Tailoring photocatalytic water splitting activity of boron–thiophene polymer through pore size engineering    Preeti Bhauriyal,Thomas Heine J. Chem. Phys. 160, 094712 (2024) Read the article → Assessing the reinforced molecular/mechanical behaviors of GOs@Mo-MOFs films deposited via electrophoresis onto microdevices: Experimental and theoretical perspectives  Zhiyong Cao,Chuang Gong,Qiannan Xue,Hairen Wang,June Qu,Junsong Jin,Lushi Sun,Xinyun Wang J. Chem. Phys. 160, 094713 (2024) Read the article → Research on molecular dynamics and electrical properties of high heat-resistant epoxy resins  Changhai Zhang,Zeyang Liu,Xubin Wang,Qiyue Zhang,Wenjie Xing,Tiandong Zhang,Qingguo Chi J. Chem. Phys. 160, 094902 (2024) Read the article → Biaxial nematic order in fundamental measure theory  Anouar El Moumane,Michael te Vrugt,Hartmut Löwen,René Wittmann J. Chem. Phys. 160, 094903 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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