Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert September 2023 Quantum Chemistry MY SETTINGS > Investigation of the seat-dip effect using finite-difference time-domain simulations  Julie Meyer,Henna Tahvanainen,Jukka Saarelma,Tapio Lokki J. Acoust. Soc. Am. 154, 1628–1639 (2023) Read the article → Oxygen absorption in doped Ti-Al alloys  Alexander V. Bakulin,Lora S. Chumakova,Ekaterina V. Matyskina,Svetlana E. Kulkova AIP Conf. Proc. 2899, 020009 (2023) Read the article → Molecular dynamics study of the strength properties of TixAl1-xN coatings  A. I. Dmitriev,A. Yu. Nikonov,A. R. Shugurov AIP Conf. Proc. 2899, 020042 (2023) Read the article → Calculations of the diffusion coefficients in two phase vapor – Liquid system by the molecular dynamics method  Georgii V. Kharlamov AIP Conf. Proc. 2899, 020066 (2023) Read the article → The velocity dependence of dry sliding friction at the nano-scale  Rasoul Kheiri,Alexey A. Tsukanov,Nikolai V. Brilliantov AIP Conf. Proc. 2899, 020068 (2023) Read the article → The resistance of amorphous metals to thermal effects. Molecular dynamics modeling  Sergei Yu. Korostelev,Eugenii E. Slyadnikov,Igor Yu. Turchanovsky AIP Conf. Proc. 2899, 020079 (2023) Read the article → Silicon adsorption on the (111) surface of TiN, AlN and TaN compounds  Yury Koroteev,Leonid Svyatkin,Sergey Ognev AIP Conf. Proc. 2899, 020080 (2023) Read the article → Molecular dynamic simulation of uniaxial constrained conditions deformation of [001]-single crystals of aluminum bronze  A. Yu. Nikonov,D. V. Lychagin,A. A. Bibko,O. S. Novitskaya AIP Conf. Proc. 2899, 020105 (2023) Read the article → Molecular-dynamic calculation of the interaction parameters of meso-scale particles of dissimilar metals  A. Yu. Nikonov,A. I. Dmitriev AIP Conf. Proc. 2899, 020106 (2023) Read the article → Some phosphonic compounds as DSSCs via DFT/TDDFT theoretical quantum investigations  Khulood Obaid Kzar,Rana Jamal Naji,Noor Laith Dawood,I. Rafiq,A. Derouiche,A. El Assyry,R. K. Hussein,Karrar Saleem Yateem AIP Conf. Proc. 2845, 030004 (2023) Read the article → Machine learning accelerated photodynamics simulations  Jingbai Li,Steven A. Lopez Chem. Phys. Rev. 4, 031309 (2023) Read the article → Flexoelectricity-stabilized ferroelectric phase with enhanced reliability in ultrathin La:HfO2 films  Peijie Jiao,Hao Cheng,Jiayi Li,Hongying Chen,Zhiyu Liu,Zhongnan Xi,Wenjuan Ding,Xingyue Ma,Jian Wang,Ningchong Zheng,Yuefeng Nie,Yu Deng,Laurent Bellaiche,Yurong Yang,Di Wu Appl. Phys. Rev. 10, 031417 (2023) Read the article → Ab Initio Calculation of Fluid Properties for Precision Metrology    Giovanni Garberoglio,Christof Gaiser,Roberto M. Gavioso,Allan H. Harvey,Robert Hellmann,Bogumił Jeziorski,Karsten Meier,Michael R. Moldover,Laurent Pitre,Krzysztof Szalewicz,Robin Underwood J. Phys. Chem. Ref. Data 52, 031502 (2023) Read the article → Density functional theory calculations for pure 3 cyclopropane and 3 cyclopropane-Ag, Al, C, Au, P and Y interactions  Wisam Shareef Irzooqi,Riyam H. Ali,Hamid Ibrahim Abbood AIP Conf. Proc. 2845, 070004 (2023) Read the article → Theoretical study of quantum confinement effect and optical absorption coefficient of zinc blende quantum dot  M. K. Shamer,Haider K. Fadel AIP Conf. Proc. 2845, 070007 (2023) Read the article → Spin multiplicity effects on electronic and spectroscopic properties of NiO diatomic molecule: A DFT study  Mudar Ahmed Abdulsattar,Methaq Talib Matrood AIP Conf. Proc. 2845, 070029 (2023) Read the article → Fabrication of oxidized SiSn reagents at different times and study of their optical and electrical properties  Ehab Mohammed Saleh,Wlla M. Mohammed AIP Conf. Proc. 2845, 070031 (2023) Read the article → Fano-resonances in simple scattering models  Zainab Kalfah Mansi,Qusiy H. Al-Galiby AIP Conf. Proc. 2845, 070038 (2023) Read the article → Optical and structural properties of nanostructured TiO2 employing DC sputtering  Ishraq Aboodi Fadhl,Yasir Ismael Al-Rikabi,Muhaned Ali Hussein Zaidi,Abdulhussain A. Khadayeir,Sami Salman Chiad,Nadir Fadhil Habubi AIP Conf. Proc. 2845, 070043 (2023) Read the article → Strongly correlated antiferromagnetic vanadates    L. Hu,X. B. Zhu,Y. P. Sun APL Mater. 11, 090901 (2023) Read the article → Order parameter dynamics in Mn3Sn driven by DC and pulsed spin–orbit torques    Ankit Shukla,Siyuan Qian,Shaloo Rakheja APL Mater. 11, 091110 (2023) Read the article → Thermodynamics of imbibition in capillaries of double conical structures—hourglass, diamond, and sawtooth shaped capillaries  Masao Iwamatsu (岩松雅夫),岩松雅夫 Physics of Fluids 35, 092009 (2023) Read the article → Identification of wave breaking from nearshore wave-by-wave records  K. Holand,H. Kalisch,M. Bjørnestad,M. Streßer,M. Buckley,J. Horstmann,V. Roeber,R. Carrasco-Alvarez,M. Cysewski,H. G. Frøysa Physics of Fluids 35, 092105 (2023) Read the article → Molecular dynamics simulation of epoxy resin properties at different C=N contents    Lei Zhang,Liangyuan Chen,Wei Huang,Xiajin Rao,Yufeng Lu,Wei Zhang,Shaoming Pan,Min Yu AIP Advances 13, 095013 (2023) Read the article → An asymmetric probability density function  W. Chen Physics of Fluids 35, 095117 (2023) Read the article → Atomistic insight into the shock-induced bubble collapse in water  Sunil Rawat (सुनील रावत),सुनील रावत,Nilanjan Mitra (নীলাঞ্জন মিএ),নীলাঞ্জন মিএ Physics of Fluids 35, 097114 (2023) Read the article → Experimental investigation on multi-mode resonances in a rectangular harbor  Meng Luo (罗朦),罗朦,Gang Wang (王岗),王岗,Zhongbin Sun (孙忠滨),孙忠滨,Shufang Qin (秦淑芳),秦淑芳,Jinhai Zheng (郑金海),郑金海 Physics of Fluids 35, 097120 (2023) Read the article → Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces  P. S. Krstic,E. T. Ostrowski,S. Dwivedi,S. Abe,A. Maan,A. C. T. van Duin,B. E. Koel J. Appl. Phys. 134, 100902 (2023) Read the article → A fast, dense Chebyshev solver for electronic structure on GPUs  Joshua Finkelstein,Christian F. A. Negre,Jean-Luc Fattebert J. Chem. Phys. 159, 101101 (2023) Read the article → Shear viscosity of OPC and OPC3 water models    Tadashi Ando J. Chem. Phys. 159, 101102 (2023) Read the article → Magnetocaloric properties of TbCrO3 and TmCrO3 and their comparison with those of the other RCrO3 systems (R = Gd, Dy, Ho, and Er)  Jianhang Shi,Mohindar S. Seehra,Jacob Pfund,Shiqi Yin,Menka Jain J. Appl. Phys. 134, 103903 (2023) Read the article → Spin dynamics and chirality induced spin selectivity  Per Hedegård J. Chem. Phys. 159, 104104 (2023) Read the article → Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence  Gabriela B. Correa,Yong Zhang,Charlles R. A. Abreu,Frederico W. Tavares,Edward J. Maginn J. Chem. Phys. 159, 104105 (2023) Read the article → Global analysis of energy landscapes for materials modeling: A test case for C60    Gábor Csányi,John W. R. Morgan,David J. Wales J. Chem. Phys. 159, 104107 (2023) Read the article → Vibrational embedding theory    Janine Hellmers,Carolin König J. Chem. Phys. 159, 104108 (2023) Read the article → Physics-informed Bayesian inference of external potentials in classical density-functional theory    Antonio Malpica-Morales,Peter Yatsyshin,Miguel A. Durán-Olivencia,Serafim Kalliadasis J. Chem. Phys. 159, 104109 (2023) Read the article → Promising cathode material MnO2/CoO2 heterostructure for the Li and Na ion battery: A computational study  Shubham Sahoo,Puja Kumari,Soumya Jyoti Ray J. Appl. Phys. 134, 104302 (2023) Read the article → The 103Rh NMR spectroscopy and relaxometry of the rhodium formate paddlewheel complex    Harry Harbor-Collins,Mohamed Sabba,Gamal Moustafa,Bonifac Legrady,Murari Soundararajan,Markus Leutzsch,Malcolm H. Levitt J. Chem. Phys. 159, 104307 (2023) Read the article → In search of universalities in the dissociative photoionization of PANHs via isomerizations  Arun S,Karthick Ramanathan,Muthuamirthambal Selvaraj,Marco Cautero,Robert Richter,Nitish Pal,Jacopo Chiarinelli,Paola Bolognesi,Lorenzo Avaldi,M. V. Vinitha,Chinmai Sai Jureddy,Umesh R. Kadhane J. Chem. Phys. 159, 104308 (2023) Read the article → Evolution of the microstructure of amorphous polyethylene under friction-induced plastic flows: A reactive molecular investigation  Ting Zheng,Jingxuan Gu,Yu Zhang,Huichen Zhang J. Chem. Phys. 159, 104309 (2023) Read the article → Atomistic simulations of calcium aluminosilicate interfaced with liquid water  F. Vuković,N. A. Garcia,S. Perera,M. Turchi,M. P. Andersson,M. Solvang,P. Raiteri,T. R. Walsh J. Chem. Phys. 159, 104704 (2023) Read the article → Elucidating the water–anatase TiO2(101) interface structure using infrared signatures and molecular dynamics  Christopher R. O'Connor,Marcos F. Calegari Andrade,Annabella Selloni,Greg A. Kimmel J. Chem. Phys. 159, 104707 (2023) Read the article → Wang–Landau sampling of lattice multiblock copolymers  Robert F. Bull,Alfred C. K. Farris,David P. Landau J. Chem. Phys. 159, 104903 (2023) Read the article → Spectral analysis of DNA superhelical dynamics from molecular minicircle simulations  Jeremy D. Curuksu J. Chem. Phys. 159, 105101 (2023) Read the article → Theoretical modeling of the terahertz spectrum of -tyrosine leads to experimental verification of previously unobserved vibrational mode    T. J. Sanders,J. L. Allen,J. Horvat,R. A. Lewis J. Chem. Phys. 159, 105103 (2023) Read the article → Effect of shock-induced plastic deformation on mesoscale criticality of 1,3,5-trinitro-1,3,5-triazinane (RDX)  Brian H. Lee,James P. Larentzos,John K. Brennan,Alejandro Strachan J. Appl. Phys. 134, 105901 (2023) Read the article → Synergy of semiempirical models and machine learning in computational chemistry    Nikita Fedik,Benjamin Nebgen,Nicholas Lubbers,Kipton Barros,Maksim Kulichenko,Ying Wai Li,Roman Zubatyuk,Richard Messerly,Olexandr Isayev,Sergei Tretiak J. Chem. Phys. 159, 110901 (2023) Read the article → Modeling the relationship between mechanical yield stress and material geometry using convolutional neural networks    Fahimeh Najafi,Henrik Andersen Sveinsson,Christer Dreierstad,Hans Erlend Bakken Glad,Anders Malthe-Sørenssen Appl. Phys. Lett. 123, 111601 (2023) Read the article → Optical properties of ScN layers grown on Al2O3(0001) by plasma-assisted molecular beam epitaxy  Duc V. Dinh,Frank Peiris,Jonas Lähnemann,Oliver Brandt Appl. Phys. Lett. 123, 112102 (2023) Read the article → Unveiling the structure and electronic characteristics of amorphous GeS for high performance threshold switching  Chong Qiao,Shengzhao Wang,Lanli Chen,Bin Liu,Shouyan Bai,Rongchuan Gu,Songyou Wang,Cai-Zhuang Wang,Kai-Ming Ho,Xiangshui Miao,Ming Xu Appl. Phys. Lett. 123, 112107 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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