Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert March 2024 Quantum Chemistry MY SETTINGS > Molecular rheology of nanoconfined oligomer melts  A. B. Yıldırım,A. Erbaş,L. Biancofiore J. Rheol. 68, 285–299 (2024) Read the article → The effect of intrinsic magnetic order on electrochemical water splitting    Emma van der Minne,Lucas Korol,Lidewij M. A. Krakers,Michael Verhage,Carlos M. M. Rosário,Thijs J. Roskamp,Raymond J. Spiteri,Chiara Biz,Mauro Fianchini,Bernard A. Boukamp,Guus Rijnders,Kees Flipse,Jose Gracia,Guido Mul,Hans Hilgenkamp,Robert J. Green,Gertjan Koster,Christoph Baeumer Appl. Phys. Rev. 11, 011420 (2024) Read the article → Improving the mechanical properties of Cantor-like alloys with Bayesian optimization    Valtteri Torsti,Tero Mäkinen,Silvia Bonfanti,Juha Koivisto,Mikko J. Alava APL Mach. Learn. 2, 016119 (2024) Read the article → Potential anti-diabetic and anti-oxidant activity of lactic acid bacteria isolated from Indonesian traditional fermented Buffalo milk (Dadih): In silico approach  Ai Hertati,Muhammad Faiz,Nurlaili Ekawati,Baso Manguntungi,Apon Zaenal Mustopa,Fatimah,Lita Meilina,Djadjat Tisnadjaja AIP Conf. Proc. 3026, 020008 (2024) Read the article → The Cambridge Structural Database and structural dynamics    Hans-Beat Bürgi Struct. Dyn. 11, 021302 (2024) Read the article → Copper corrosion inhibition by some monoterpenoids: A theoretical study  Saprizal Hadisaputra,Agus Abhi Purwoko,Aliefman Hakim AIP Conf. Proc. 3026, 030006 (2024) Read the article → Size-tunable and monodisperse lead sulfide quantum dots for broadband photodetectors    Yujuan Fu,Yujiao Wang,Jijie Zhao,Shuai Wen,Huan Liu,Qing Li,Boao Gu,Lier Deng APL Mater. 12, 031126 (2024) Read the article → A comprehensive exploration of structural and electronic properties of molybdenum clusters    Yao Wei,Valera Veryazov,Lev Kantorovich APL Mater. 12, 031127 (2024) Read the article → Nanophotonic phased array XY Hamiltonian solver    Michelle Chalupnik,Anshuman Singh,James Leatham,Marko Lončar,Moe Soltani APL Photonics 9, 031306 (2024) Read the article → Impact of a nanodroplet on liquid surfaces  Yi-Bo Wang (王一博),王一博,Yi-Feng Wang (王一峰),王一峰,Shao-Yu Wang (王绍宇),王绍宇,Ben-Xi Zhang (张本熙),张本熙,Yan-Ru Yang (杨燕茹),杨燕茹,Xiao-Dong Wang (王晓东),王晓东 Physics of Fluids 36, 032023 (2024) Read the article → Local swelling effect of flexible entangled polymer chains in athermal solvents  Jiayi Wang (王甲乙),王甲乙,Ping Gao (高平),高平 Physics of Fluids 36, 032024 (2024) Read the article → The characteristics of ion acoustic solitons in nonthermal regularized kappa distributed plasmas    L.-N. Hau,C.-S. Jao,C.-K. Chang Phys. Plasmas 31, 032113 (2024) Read the article → Strain-induced modulation of electronic structure in correlated Dirac semimetal Pv-CaIrO3 epitaxial thin films  Jianyang Ding,Zhengtai Liu,Jiayu Liu,Jian Yuan,Liyang Wei,Zhicheng Jiang,Yichen Yang,Chihao Li,Yilin Wang,Yanfeng Guo,Mao Ye,Jishan Liu,Dawei Shen J. Vac. Sci. Technol. A 42, 032701 (2024) Read the article → Polymer free volume and its connection to the entanglement length and the plateau modulus via polymer mode-coupling theory and equation of state  Chi Pui Jeremy Wong,Phillip Choi Physics of Fluids 36, 033120 (2024) Read the article → Magnetic printing characteristics of burst signals by using double magnet master media    Takashi Komine AIP Advances 14, 035138 (2024) Read the article → Zero-point energy effects on the stability of water clusters: Implications on the uptake of hydrogen isotope substituted water on ice and clathrate hydrate phases    Ryo Ohmura,Saman Alavi AIP Advances 14, 035142 (2024) Read the article → The structural, electronic, optical, and mechanical properties of carbon-based halides: An ab initio DFT approach    Geoffrey Tse AIP Advances 14, 035240 (2024) Read the article → Tetrahexahedral binary transition metal compound sub-nanoclusters    Sung Jin Park,Siqi Li AIP Advances 14, 035241 (2024) Read the article → Dirac points and flat bands in two-dimensional magnonic crystals with honeycomb–kagome structure    Yu Liang,Guohong Yun,Hui Yang,Narsu Bai,Yongjun Cao AIP Advances 14, 035242 (2024) Read the article → Static and free vibration responses of nanobeams considering flexoelectricity and surface effect    Zhuorui Liu,Zhidong Zhou AIP Advances 14, 035340 (2024) Read the article → Calculations of the mechanical, optoelectronic, and magnetic properties of FrGeX3 (X = Cl, Br, I) under hydrostatic pressures based on first-principles theories    M. D. Ratul Hasan,Imtiaz Ahamed Apon,Istiak Ahmed Ovi,Mohammad Salman Haque AIP Advances 14, 035341 (2024) Read the article → Defect and doping properties of sliding ferroelectric γ-InSe for photovoltaic applications    Zhiwei Lyu,Ruirong Bai,Ruijuan Qi,Fangyu Yue,Yu-Ning Wu AIP Advances 14, 035347 (2024) Read the article → Strong electron correlation-induced Mott-insulating electrides of Ae5X3 (Ae = Ca, Sr, and Ba; X = As and Sb)    Ya Xu,Lu Zheng,Yunkun Zhang,Zhuangfei Zhang,QianQian Wang,Yuewen Zhang,Liangchao Chen,Chao Fang,Biao Wan,Huiyang Gou Matter Radiat. Extremes 9, 037402 (2024) Read the article → QuTree: A tree tensor network package  Roman Ellerbrock,K. Grace Johnson,Stefan Seritan,Hannes Hoppe,J. H. Zhang,Tim Lenzen,Thomas Weike,Uwe Manthe,Todd J. Martínez J. Chem. Phys. 160, 112501 (2024) Read the article → Electronic and optical properties of pyrochlore Re2Ti2O7 (Re = Sm and Eu) from first-principles    Wan-Qi Liu,Hong-Ting Lu,Yan-Lu Li,Xian Zhao,Chun-Ming Wang J. Appl. Phys. 135, 113102 (2024) Read the article → Dichotomy of the description of the elastic and electronically inelastic scattering of electrons by methane    P. A. S. Randi,G. M. Moreira,R. F. da Costa,M. H. F. Bettega J. Appl. Phys. 135, 113301 (2024) Read the article → Phase-field theory study on the modulation mechanism of oxygen vacancy concentration on charged domain wall in ferroelectric thin films    Bingyan Zhu,Wanting Yang,Yuhui Deng,Qiong Yang,Jie Jiang,Limei Jiang J. Appl. Phys. 135, 114102 (2024) Read the article → Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom  Robert Littlejohn,Jonathan Rawlinson,Joseph Subotnik J. Chem. Phys. 160, 114103 (2024) Read the article → Lagrangian of extended multiconfigurational self-consistent field second-order quasidegenerate perturbation theory combined with reference interaction site model self-consistent field constraint spatial electron density  Naoki Negishi,Daisuke Yokogawa J. Chem. Phys. 160, 114104 (2024) Read the article → A tight-binding model for illustrating exciton confinement in semiconductor nanocrystals  Z. Hens,C. D. Delerue J. Chem. Phys. 160, 114106 (2024) Read the article → Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks    Pablo Montero de Hijes,Christoph Dellago,Ryosuke Jinnouchi,Bernhard Schmiedmayer,Georg Kresse J. Chem. Phys. 160, 114107 (2024) Read the article → CREST—A program for the exploration of low-energy molecular chemical space    Philipp Pracht,Stefan Grimme,Christoph Bannwarth,Fabian Bohle,Sebastian Ehlert,Gereon Feldmann,Johannes Gorges,Marcel Müller,Tim Neudecker,Christoph Plett,Sebastian Spicher,Pit Steinbach,Patryk A. Wesołowski,Felix Zeller J. Chem. Phys. 160, 114110 (2024) Read the article → Encoding prior knowledge in ensemble refinement    Jürgen Köfinger,Gerhard Hummer J. Chem. Phys. 160, 114111 (2024) Read the article → Rashba spin-splitting and spin Hall effect in Janus monolayers Sb2XSX' (X, X'= S, Se, or Te; X ≠ X')    Ayushi Jain,Chandan Bera J. Appl. Phys. 135, 114302 (2024) Read the article → Nature and energetics of low-lying excited singlets/triplets and intersystem crossing rates in selone analogs of perylenediimide: A theoretical perspective  Annette Mariya Tedy,Arun K. Manna J. Chem. Phys. 160, 114306 (2024) Read the article → Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations  Patrick R. Batista,Lucas C. Ducati,Jochen Autschbach J. Chem. Phys. 160, 114307 (2024) Read the article → Deciphering the conformational preference and ionization dynamics of tetrahydrofuran: Insights from advanced spectroscopic techniques  Sung Man Park,Chan Ho Kwon J. Chem. Phys. 160, 114308 (2024) Read the article → Experimental characterization of SiCH+ via single-photon ionization of gas-phase SiCH  N. L. Chen,B. Gans,S. Boyé-Péronne,S. Hartweg,G. A. Garcia,J.-C. Loison J. Chem. Phys. 160, 114310 (2024) Read the article → Proton tunneling in the dissociation of and its asymmetric isotopologues driven by circularly polarized THz laser pulses  Yidian Tian,Kunlong Liu,Yuchen Wang,Yueming Zhou,Peixiang Lu J. Chem. Phys. 160, 114311 (2024) Read the article → Analyzing the photoassociation spectrum of ultracold 85Rb 133Cs molecule in (3)3Σ+ state  Zi-wei Wang,Zi-ang Li,Xu-hui Bai,Ting Gong,Zhong-hua Ji,Yan-ting Zhao,Gao-ren Wang J. Chem. Phys. 160, 114313 (2024) Read the article → Observation of Renner–Teller and predissociation coupled vibronic intensity borrowing in dissociative electron attachment to OCS  Narayan Kundu,Dhananjay Nandi J. Chem. Phys. 160, 114315 (2024) Read the article → Structures and bonding characteristics of KCl(H2O)n clusters with n = 1–10 based on density functional theory  Ying Shi,Mengxu Li,Nan Jia,Ruili Shi,Yan Su J. Chem. Phys. 160, 114316 (2024) Read the article → Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles    Wei Chen,Gian-Marco Rignanese,Jifeng Liu,Geoffroy Hautier J. Appl. Phys. 135, 114502 (2024) Read the article → Second inflection point of supercooled water surface tension induced by hydrogen bonds: A molecular-dynamics study  Fawaz Hrahsheh,Inshad Jum'h,Gerald Wilemski J. Chem. Phys. 160, 114504 (2024) Read the article → Ion diffusion captures composition-dependent anomalies in water–DMSO binary mixtures  Sangita Mondal,Biman Bagchi J. Chem. Phys. 160, 114505 (2024) Read the article → A closer examination of the nature of atomic motion in the interfacial region of crystals upon approaching melting  Jiarui Zhang,Hao Zhang,Jack F. Douglas J. Chem. Phys. 160, 114506 (2024) Read the article → Correlated libration in liquid water  David P. Shelton J. Chem. Phys. 160, 114507 (2024) Read the article → Interfacial properties of the brine + carbon dioxide + oil + silica system    Yafan Yang,Arun Kumar Narayanan Nair,Denvid Lau,Shuyu Sun J. Chem. Phys. 160, 114702 (2024) Read the article → Effect of shape anisotropy in nanocrystals of semiconductors with small spin–orbit splitting  S. V. Goupalov J. Chem. Phys. 160, 114703 (2024) Read the article → Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites: Ab initio quantum dynamics  Dandan Dai,Sraddha Agrawal,Oleg V. Prezhdo,Run Long J. Chem. Phys. 160, 114704 (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. 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