Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert June 2024 Quantum Chemistry MY SETTINGS > A complex boundary wave superposition method for solving external acoustic problems  Yu Xiang,Jie Chen,Ziyu Shi,Yingchao Bao J. Acoust. Soc. Am. 155, 3760–3773 (2024) Read the article → Dielectric loss due to charged-defect acoustic phonon emission    Mark E. Turiansky,Chris G. Van de Walle APL Quantum 1, 026114 (2024) Read the article → Constructing coarse-grained models with physics-guided Gaussian process regression    Yating Fang,Qian Qian Zhao,Ryan B. Sills,Ahmed Aziz Ezzat APL Mach. Learn. 2, 026123 (2024) Read the article → Mechanism study of H2-plasma assisted Si3N4 layered etch  Ying Rui,Sumeet Pandey,Chenmeng Hsie,Lan Li J. Vac. Sci. Technol. A 42, 042603 (2024) Read the article → Reactor wall effects in Si–Cl2–Ar atomic layer etching  Joseph R. Vella,Mahmoud A. I. Elgarhy,Qinzhen Hao,Vincent M. Donnelly,David B. Graves J. Vac. Sci. Technol. A 42, 042604 (2024) Read the article → Temperature and structure measurements of heavy-ion-heated diamond using in situ X-ray diagnostics    J. Lütgert,P. Hesselbach,M. Schörner,V. Bagnoud,R. Belikov,P. Drechsel,B. Heuser,O. S. Humphries,P. Katrik,B. Lindqvist,C. Qu,R. Redmer,D. Riley,G. Schaumann,S. Schumacher,A. Tauschwitz,D. Varentsov,K. Weyrich,X. Yu,B. Zielbauer,Zs. Major,P. Neumayer,D. Kraus Matter Radiat. Extremes 9, 047802 (2024) Read the article → Slip effects on electroosmotic flow in a microchannel with squeezing wall motion  Yasser Aboelkassem Physics of Fluids 36, 062015 (2024) Read the article → Revisiting DFT+U calculations of TiO2 and the effect of the local-projection size    Kenneth Park,Manjula Raman,Anjy-Joe Olatunbosun,Jared Pohlmann AIP Advances 14, 065114 (2024) Read the article → Theoretical studies and anharmonic effect analysis on the reaction mechanism of 3-methyl-1-butanol with OH radical    Li Wang,Yiwei Chen,Li Yao AIP Advances 14, 065118 (2024) Read the article → Comparative study on calculation methods for compressive strength of low strength aggregate concrete    Xiaohui Wang,Jie Zhang,Wei Liu,Xingzheng Wu,Huiyun Li,Yujie Yan AIP Advances 14, 065121 (2024) Read the article → Pressure-driven semiconducting to metallic transition in francium tin trihalides perovskite with improved optoelectronic performance: A DFT study    Imtiaz Ahamed Apon,M. D. Ratul Hasan,Istiak Ahmed Ovi,Fatema-Tuz-Zahra AIP Advances 14, 065126 (2024) Read the article → Challenge of fabricating difficult-to-nitride materials: Formation of martensitic phase in (Fe0.8Co0.2)8N foil based on industrially suitable gas-nitriding process    Tomohiro Tabata (田畑智弘),田畑智弘,Matahiro Komuro (小室又洋),小室又洋,Yusuke Asari (浅利裕介),浅利裕介,Shinya Tamura (田村慎也),田村慎也,Masafumi Nojima (能島雅史),能島雅史,Tomio Iwasaki (岩崎富生),岩崎富生,Shohei Terada (寺田尚平),寺田尚平 AIP Advances 14, 065217 (2024) Read the article → Comparison of CT number and electron density in 3D printing materials for phantom applications  M. Yunianto,S. Yani,F. Anwar,A. Suparmi,C. Cari,Sarwidi,T. D. Ardyanto AIP Conf. Proc. 3074, 070015 (2024) Read the article → Promises and technological prospects of two-dimensional Rashba materials    Arjyama Bordoloi,A. C. Garcia-Castro,Zachary Romestan,Aldo H. Romero,Sobhit Singh J. Appl. Phys. 135, 220901 (2024) Read the article → SCINE—Software for chemical interaction networks    Thomas Weymuth,Jan P. Unsleber,Paul L. Türtscher,Miguel Steiner,Jan-Grimo Sobez,Charlotte H. Müller,Maximilian Mörchen,Veronika Klasovita,Stephanie A. Grimmel,Marco Eckhoff,Katja-Sophia Csizi,Francesco Bosia,Moritz Bensberg,Markus Reiher J. Chem. Phys. 160, 222501 (2024) Read the article → Coupled Monte Carlo density functional theory calculations of cold and laser-assisted electron field emission from graphene-coated copper cathode    Y. M. Pokhrel,Y. Iqbal,S. C. Shrestha,M. Sanati,R. P. Joshi J. Appl. Phys. 135, 223301 (2024) Read the article → Transmission spectrum analysis of ceramic-shielded microwave cutoff probes in low-pressure plasmas    Do-Yeon Hwang,Hee-Jung Yeom,Gawon Lee,Jung-Hyung Kim,Hyo-Chang Lee J. Appl. Phys. 135, 223305 (2024) Read the article → Interference patterns of propagating spin wave in spin-Hall oscillator arrays    Mohammad Haidar J. Appl. Phys. 135, 223901 (2024) Read the article → Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene    Khanh Ngoc Pham,Marcin Modrzejewski,Jiří Klimeš J. Chem. Phys. 160, 224101 (2024) Read the article → Relativistic Douglas–Kroll–Hess calculations of hyperfine interactions within first-principles multireference methods  Aleksander L. Wysocki,Kyungwha Park J. Chem. Phys. 160, 224102 (2024) Read the article → DFT + U accurate for strain effect and overall properties of perovskite oxide ferroelectrics and polaron    Yukio Watanabe J. Appl. Phys. 135, 224103 (2024) Read the article → Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials  Yujun Tao,Timothy J. Giese,Şölen Ekesan,Jinzhe Zeng,Bálint Aradi,Ben Hourahine,Hasan Metin Aktulga,Andreas W. Götz,Kenneth M. Merz, Jr.,Darrin M. York J. Chem. Phys. 160, 224104 (2024) Read the article → A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states  Teagan Shane Costain,Victoria Ogden,Simon P. Neville,Michael S. Schuurman J. Chem. Phys. 160, 224106 (2024) Read the article → The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces  Karol Kowalski,Bo Peng,Nicholas P. Bauman J. Chem. Phys. 160, 224107 (2024) Read the article → A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces  Roman Ellerbrock,Hannes Hoppe,Uwe Manthe J. Chem. Phys. 160, 224108 (2024) Read the article → A simple and accurate method to determine fluid–crystal phase boundaries from direct coexistence simulations  Frank Smallenburg,Giovanni Del Monte,Marjolein de Jager,Laura Filion J. Chem. Phys. 160, 224109 (2024) Read the article → First step toward a parameter-free, nonlocal kinetic energy density functional for semiconductors and simple metals  Abhishek Bhattacharjee,Subrata Jana,Prasanjit Samal J. Chem. Phys. 160, 224110 (2024) Read the article → Dimeric vs bidimeric cells for molecular quantum cellular automata composed of oxidized norbornadiene and its polycyclic derivatives  Andrew Palii,Valeria Belonovich,Sergey Aldoshin,Boris Tsukerblat J. Chem. Phys. 160, 224301 (2024) Read the article → Modulation of the strength of weak S–H⋯O hydrogen-bond: Spectroscopic study of the complexes of 2-flurothiophenol with methanol and ethanol  Surajit Metya,Supravat Roy,Sourav Mandal,Qian-Rui Huang,Jer-Lai Kuo,Aloke Das J. Chem. Phys. 160, 224302 (2024) Read the article → The photodissociation dynamics and ultrafast electron diffraction image of cyclobutanone from the surface hopping dynamics simulation  Jiawei Peng,Hong Liu,Zhenggang Lan J. Chem. Phys. 160, 224305 (2024) Read the article → Isotopic effects on the rotational (de-)excitation rate coefficients of ortho-CH3Cl colliding with He  Yosra Ajili,Driss Ben Abdallah,Majdi Hochlaf J. Chem. Phys. 160, 224306 (2024) Read the article → Quantum chemical calculations of electron affinities of alkaline earth metal atoms (Ca, Sr, Ba, and Ra)  Eunji Park,Jeongmin Park,Ingyeong Kim,Jungyoon Kim,Wonil Seo,Rajesh K. Yadav,Joonghan Kim J. Chem. Phys. 160, 224307 (2024) Read the article → Vibrational energy relaxation in shock-heated CO/N2/Ar mixtures  Dong He,Qizhen Hong,Fernando Pirani,Renjie Li,Fei Li,Quanhua Sun,Ting Si,Xisheng Luo J. Chem. Phys. 160, 224308 (2024) Read the article → A high-level ab initio study of the photodissociation of acetaldehyde    A. Jaddi,K. Marakchi,A. Zanchet,A. García-Vela J. Chem. Phys. 160, 224309 (2024) Read the article → Glassy dynamics in a liquid of anisotropic molecules: Bifurcation of relaxation spectrum  Shubham Kumar,Sarmistha Sarkar,Biman Bagchi J. Chem. Phys. 160, 224501 (2024) Read the article → Measuring line tension: Thermodynamic integration during detachment of a molecular dynamics droplet    Minori Shintaku,Haruki Oga,Hiroki Kusudo,Edward R. Smith,Takeshi Omori,Yasutaka Yamaguchi J. Chem. Phys. 160, 224502 (2024) Read the article → Metal-support spin orders: Crucial effect on electrocatalytic oxygen reduction  Yi-jie Chen,Jun Wen,Zhi-rui Luo,Fu-Li Sun,Wen-xian Chen,Gui-lin Zhuang J. Chem. Phys. 160, 224702 (2024) Read the article → Solvent structure and dynamics over Brønsted acid MWW zeolite nanosheets  Woodrow N. Wilson,Justin Whittington,Neeraj Rai J. Chem. Phys. 160, 224703 (2024) Read the article → Exploring surface properties and premelting in crystals  Azat O. Tipeev,Alexander L. Gurashkin,Edgar D. Zanotto J. Chem. Phys. 160, 224705 (2024) Read the article → A comparative study of polyethylene oxide (PEO) using different coarse-graining methods  Sanjeet Kumar Singh,Diego Pantano,Arnaud Prebe,Armand Soldera J. Chem. Phys. 160, 224904 (2024) Read the article → Structural modeling of high-entropy oxides battery anodes using x-ray absorption spectroscopy    Otavio J. Marques,Carlo U. Segre J. Appl. Phys. 135, 225001 (2024) Read the article → Novel hard and unusual superconducting monoclinic phase of FeB2C2: An ab initio evolutionary study    Komsilp Kotmool,Udomsilp Pinsook,Wei Luo,Rajeev Ahuja,Thiti Bovornratanaraks J. Appl. Phys. 135, 225102 (2024) Read the article → Unraveling intrinsic mobility limits in two-dimensional (AlxGa1−x)2O3 alloys    Xinlei Duan,Safdar lqbal,Min Shi,Bao Wang,Linhua Liu,Jia-Yue Yang J. Appl. Phys. 135, 225103 (2024) Read the article → Calibration and validation of the foundation for a multiphase strength model for tin    Thao Nguyen,Leonid Burakovsky,Saryu J. Fensin,Darby J. Luscher,Michael B. Prime,Carl Cady,George T. Gray, III,David R. Jones,Daniel T. Martinez,Richard L. Rowland,Sky Sjue,Blake T. Sturtevant,James A. Valdez J. Appl. Phys. 135, 225105 (2024) Read the article → Study on interface characteristics of TC4/7075 explosive welding based on molecular dynamics algorithm    Wu Xiaoming,Cai Yonggen,Shi Changgen J. Appl. Phys. 135, 225108 (2024) Read the article → Augmentation of the electron counting rule with Ising model    Karol Kawka,Paweł Kempisty,Konrad Sakowski,Stanisław Krukowski,Michał Boćkowski,David Bowler,Akira Kusaba J. Appl. Phys. 135, 225302 (2024) Read the article → Role of solid solution strengthening on shock wave compression of [111] copper crystals    I. A. Bryukhanov,D. Chaikovskii J. Appl. Phys. 135, 225902 (2024) Read the article → Large-scale data generation for quantum cascade laser active-region design with automated wavefunction identification  Y. Hu,S. Suri,J. Kirch,B. Knipfer,S. Jacobs,S. K. Nair,Z. Zhou,Z. Yu,D. Botez,L. J. Mawst Appl. Phys. Lett. 124, 241103 (2024) Read the article → Direct measurement of electron affinity of carbazole-based self-assembled monolayer used as hole-selective layer in high-efficiency perovskite solar cells  Aruto Akatsuka,Makoto Miura,Gaurav Kapil,Shuzi Hayase,Hiroyuki Yoshida Appl. Phys. Lett. 124, 241603 (2024) Read the article → High-efficient spin injection in GaN through a lattice-matched tunnel layer  Mingyu Chen,Shiming Huang,Wei Jiang,Qipeng Wu,Peng Tan,Chenhao Zhang,Deyi Fu,Xu Li,Zhiming Wu,Yaping Wu,Rong Zhang,Junyong Kang Appl. Phys. Lett. 124, 242401 (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. 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