Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert August 2023 Quantum Chemistry MY SETTINGS > Uncertainty quantification for direction-of-arrival estimation with conformal prediction  Ishan D. Khurjekar,Peter Gerstoft J Acoust Soc Am 154, 979–990 (2023) Read the article → Benchmark between antenna code TOPICA, RAPLICASOL and Petra-M for the ICRH ITER antenna  N. Bertelli,S. Shiraiwa,W. Helou,D. Milanesio,W. Tierens AIP Conference Proceedings 2984, 060006 (2023) Read the article → Enhancing performance of nitrogen diffusion in HCP and BCC titanium by diffusion temperature: Molecular dynamics simulation study  Josephine M. Windajanti,Rizal Arifin,D. J. Djoko H. Santjojo,Mauludi A. Pamungkas,Abdurrouf AIP Conference Proceedings 2858, 060006 (2023) Read the article → Molecular dynamics simulation on the effect of grading function on mechanical properties of Cu-Ni functionally graded material alloy  M. Zaenudin,Kasum,Adhes Gamayel,M. N. Mohammed AIP Conference Proceedings 2858, 060009 (2023) Read the article → Measurement of helicon waves with phase contrast imaging on DIII-D – A theoretical feasibility study  S. S. Denk,C. Lau,J. C. Rost,A. Marinoni,R. I. Pinsker,M. Porkolab AIP Conference Proceedings 2984, 070003 (2023) Read the article → Prospectives for AlN electronics and optoelectronics and the important role of alternative synthesis    W. Alan Doolittle,Christopher M. Matthews,Habib Ahmad,Keisuke Motoki,Sangho Lee,Aheli Ghosh,Emily N. Marshall,Amanda L. Tang,Pratyush Manocha,P. Douglas Yoder Appl. Phys. Lett. 123, 070501 (2023) Read the article → Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations  Chen Qu,Paul L. Houston,Qi Yu,Riccardo Conte,Priyanka Pandey,Apurba Nandi,Joel M. Bowman J. Chem. Phys. 159, 071101 (2023) Read the article → Direct evidence on the crossover from BCC to FCC stability: A lattice-based aggregation-volume-bias Monte Carlo approach to polymorphism  Bin Chen J. Chem. Phys. 159, 071102 (2023) Read the article → Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies  Roshan Khatri,Barry D. Dunietz J. Chem. Phys. 159, 071103 (2023) Read the article → Glass transition temperature of (ultra-)thin polymer films    Hsiao-Ping Hsu,Kurt Kremer J. Chem. Phys. 159, 071104 (2023) Read the article → Room temperature two-dimensional ferromagnetic Ni-doped Fe5GeTe2 with tunable Tc for enhanced oxygen evolution reaction  Bochong Wang,Yongbing Li,Xiang Li,Congpu Mu,Jianyong Xiang,Shijun Yuan,Anmin Nie,Kun Zhai,Tianyu Xue,Fusheng Wen,Zhongyuan Liu Appl. Phys. Lett. 123, 071902 (2023) Read the article → Understanding ovonic threshold switching of GeSe chalcogenide materials using electrical methodologies for extracting density of states  Donguk Kim,Tae Jun Yang,Woo Sik Choi,Hee Jun Lee,Jun Tae Jang,Eunryeong Hong,Woo Young Yang,Minwoo Choi,Ki Yeon Yang,Chang Seung Lee,Jiyong Woo,Dae Hwan Kim Appl. Phys. Lett. 123, 072102 (2023) Read the article → Ferroelectric and negative piezoelectric properties in oxyhydroxide monolayers γ-XOOH (X = Al, Ga, and In)  Xuli Cheng,Shaowen Xu,Chao Liu,Yaning Cui,Wenbin Ouyang,Fanhao Jia,Wei Wu,Wei Ren Appl. Phys. Lett. 123, 072904 (2023) Read the article → Large table-like magnetocaloric effect in boron-doped Er5Si3B0.5 compound  Lu Tian,Zhaojun Mo,Jianjian Gong,Xinqing Gao,Guodong Liu,Jun Shen Journal of Applied Physics 134, 073901 (2023) Read the article → Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations  Austin O. Atsango,Tobias Morawietz,Ondrej Marsalek,Thomas E. Markland J. Chem. Phys. 159, 074101 (2023) Read the article → Optimizing molecular potential models by imposing kinetic constraints with path reweighting  Peter G. Bolhuis,Z. Faidon Brotzakis,Bettina G. Keller J. Chem. Phys. 159, 074102 (2023) Read the article → A temperature-dependent length-scale for transferable local density potentials  Ryan J. Szukalo,W. G. Noid J. Chem. Phys. 159, 074104 (2023) Read the article → Efficient approximation of molecular kinetics using random Fourier features    Feliks Nüske,Stefan Klus J. Chem. Phys. 159, 074105 (2023) Read the article → Phase space perspective on a model for isomerization in an optical cavity  Subhadip Mondal,Srihari Keshavamurthy J. Chem. Phys. 159, 074106 (2023) Read the article → An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices  Francisco Ballesteros,Jake A. Tan,Ka Un Lao J. Chem. Phys. 159, 074107 (2023) Read the article → Determining glass transition in all-atom acrylic polymeric melt simulations using machine learning    Atreyee Banerjee,Aysenur Iscen,Kurt Kremer,Oleksandra Kukharenko J. Chem. Phys. 159, 074108 (2023) Read the article → Implementation of the meta-GGA exchange-correlation functional in numerical atomic orbital basis: With systematic testing on SCAN, rSCAN, and r2SCAN functionals  Renxi Liu,Daye Zheng,Xinyuan Liang,Xinguo Ren,Mohan Chen,Wenfei Li J. Chem. Phys. 159, 074109 (2023) Read the article → Structural, optoelectronic, excitonic, vibrational, and thermodynamic properties of 1T'-OsO2 monolayer via ab initio calculations  W. O. Santos,F. M. O. Moucherek,Alexandre C. Dias,E. Moreira,D. L. Azevedo Journal of Applied Physics 134, 074301 (2023) Read the article → Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities  Leandro R. Franco,Tertius L. Fonseca,Kaline Coutinho,Herbert C. Georg J. Chem. Phys. 159, 074303 (2023) Read the article → 4D potential energy surface of NCCN–H2 collision: Rotational dynamics by p-H2 and o-H2 at interstellar temperatures  Apoorv Kushwaha,T. J. Dhilip Kumar J. Chem. Phys. 159, 074304 (2023) Read the article → Molecular dynamics simulation to reveal the transport mechanism of LiPF6 in ethylene carbonate + dimethylcarbonate binary solvent  Tetsu Kiyobayashi,Satoshi Uchida,Hiroyuki Ozaki,Kenji Kiyohara J. Chem. Phys. 159, 074501 (2023) Read the article → Coupling of orbital and spin polarizations to interatomic hopping in a helical atomic chain  Yuya Yatabe,Hiroshi Akera J. Chem. Phys. 159, 074701 (2023) Read the article → First-principles property assessment of hybrid formate perovskites  Abduljelili Popoola,P. S. Ghosh,Maggie Kingsland,Ravi Kashikar,D. DeTellem,Yixuan Xu,S. Ma,S. Witanachchi,S. Lisenkov,I. Ponomareva J. Chem. Phys. 159, 074702 (2023) Read the article → Multiscale computational modeling of the effects of 2'-deoxy-ATP on cardiac muscle calcium handling  Marcus T. Hock,Abigail E. Teitgen,Kimberly J. McCabe,Sophia P. Hirakis,Gary A. Huber,Michael Regnier,Rommie E. Amaro,J. Andrew McCammon,Andrew D. McCulloch Journal of Applied Physics 134, 074905 (2023) Read the article → Preferential nucleation of (O, Y/La/Ce/Hf)-core nano-clusters in multi-element micro-alloyed ferritic alloys: A first-principles study  Yuxiang Gong,Shiyu He,Jianning Zhang,Yiren Wang,Yong Jiang Journal of Applied Physics 134, 074906 (2023) Read the article → Extension of the iSoLF implicit-solvent coarse-grained model for multicomponent lipid bilayers    Diego Ugarte La Torre,Shoji Takada,Yuji Sugita J. Chem. Phys. 159, 075101 (2023) Read the article → Defect effect of graphene on interface properties of copper/graphene/copper composite: A first-principles study  Shiyu He (何诗雨),何诗雨,Baishan Liu (柳柏杉),柳柏杉,Zhongzheng Pei (裴中正),裴中正,Xiaohui Zhang (章潇慧),章潇慧,Bin Liu (刘斌),刘斌,Ding-Bang Xiong (熊定邦),熊定邦 Journal of Applied Physics 134, 075104 (2023) Read the article → Isotropic atomic layer etching of GaN using SF6 plasma and Al(CH3)3    Nicholas J. Chittock,Yi Shu,Simon D. Elliott,Harm C. M. Knoops,W. M. M. (Erwin). Kessels,Adriaan J. M. Mackus Journal of Applied Physics 134, 075302 (2023) Read the article → Glass transition temperatures of binary oxides from ab initio simulations    Kiran Prasai,Riccardo Bassiri,Hai-Ping Cheng,Martin M. Fejer APL Mater 11, 081113 (2023) Read the article → Dynamic and static properties of quantum Hall and harmonic oscillator systems on the non-commutative plane  Nicolás Nessi,Lucas Sourrouille J. Math. Phys. 64, 081903 (2023) Read the article → Rarefied gas–surface interaction under multi-incidence parameter coupling conditions: A molecular dynamics simulation  Qing Miao (苗青),苗青,Langquan Li (李埌全),李埌全,Xingcai Pi (皮兴才),皮兴才,Yue Qiu (邱越),邱越,Ming Fang (方明),方明 Physics of Fluids 35, 082113 (2023) Read the article → Soft x-ray photoelectron momentum microscope for multimodal valence band stereography  Fumihiko Matsui,Kenta Hagiwara,Eiken Nakamura,Takayuki Yano,Hiroyuki Matsuda,Yasuaki Okano,Satoshi Kera,Eri Hashimoto,Shinji Koh,Keiji Ueno,Takahiro Kobayashi,Emi Iwamoto,Kazuyuki Sakamoto,Shin-ichiro Tanaka,Shigemasa Suga Rev Sci Instrum 94, 083701 (2023) Read the article → Intracavity dynamics-based gain-assisted sensing with microtubule Raman microlaser    Mingfang Li,Zongren Dai,Mingwang Tian,Yidong Tan APL Photonics 8, 086111 (2023) Read the article → Laboratory study of instability-driven mixing of fluid mud under surface wave motion  Mohammad Ali Aleebrahim,Mirmosadegh Jamali Physics of Fluids 35, 086606 (2023) Read the article → Dynamical behavior and transport coefficients of the pseudo hard-sphere fluid    Luz Adriana Nicasio-Collazo,Carlos Alberto Ramírez-Medina,Alexis Torres-Carbajal Physics of Fluids 35, 087118 (2023) Read the article → Numerical modeling of the long surface wave impact on a partially immersed structure in a coastal zone: Solitary waves over a flat slope  O. I. Gusev (О. И. Гусев),О. И. Гусев,G. S. Khakimzyanov (Г. С. Хакимзянов),Г. С. Хакимзянов,V. S. Skiba (В. С. Скиба),В. С. Скиба,L. B. Chubarov (Л. Б. Чубаров),Л. Б. Чубаров Physics of Fluids 35, 087124 (2023) Read the article → Capturing the 2D and 3D electronic states of novel and exotic materials  New instrument visualizes the Fermi surfaces of novel materials. Alane Lim Scilight 2023, 331103 (2023) Read the article → Resonance instability: the link between drag and electrostatic interactions in dusty plasmas  Examining various forms of instabilities reveals a shared framework of resonance in dusty plasmas, both in laboratory and astrophysical contexts Katherine De Lange Scilight 2023, 331107 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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