Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert April 2022 Quantum Chemistry My Settings Selective vapor sensors with thin-film MoS2-coated optical fibers      Michael Motala, Lucas K. Beagle, Jason Lynch, David C. Moore, Peter R. Stevenson, Anna Benton, Ly D. Tran, Luke A. Baldwin, Drake Austin, Christopher Muratore, Deep Jariwala, and Nicholas R. Glavin Journal of Vacuum Science & Technology A 40, 032202 (2022) Read the article → A novel square planar N42− ring with aromaticity in BeN4    Jiani Lin, Fangxu Wang, Qi Rui, Jianfu Li, Qinglin Wang, and Xiaoli Wang Matter and Radiation at Extremes 7, 038401 (2022) Read the article → High-energy-density metal nitrides with armchair chains    Jianan Yuan, Kang Xia, Chi Ding, Xiaomeng Wang, Qing Lu, and Jian Sun Matter and Radiation at Extremes 7, 038402 (2022) Read the article → Finding order in disorder: Magnetic coupling distributions and competing anisotropies in an amorphous metal alloy    K. A. Thórarinsdóttir, N. Strandqvist, V. V. Sigurjónsdóttir, E. B. Thorsteinsson, B. Hjörvarsson, and F. Magnus APL Materials 10, 041103 (2022) Read the article → The self-diffusivity of natural gas in the organic nanopores of source rocks  Saad Alafnan Physics of Fluids 34, 042004 (2022) Read the article → Droplet coalescence by molecular dynamics and phase-field modeling  Matthias Heinen, Marco Hoffmann, Felix Diewald, Steffen Seckler, Kai Langenbach, and Jadran Vrabec Physics of Fluids 34, 042006 (2022) Read the article → Elastic properties of Yukawa crystals  A. A. Kozhberov Physics of Plasmas 29, 043701 (2022) Read the article → Magnetization statics and dynamics in (Ir/Co/Pt)6 multilayers with Dzyaloshinskii–Moriya interaction    A. K. Dhiman, R. Gieniusz, P. Gruszecki, J. Kisielewski, M. Matczak, Z. Kurant, I. Sveklo, U. Guzowska, M. Tekielak, F. Stobiecki, and A. Maziewski AIP Advances 12, 045007 (2022) Read the article → The study of polydimethylsiloxane nanocone distortion in the demolding process using molecular dynamics method    Abdul Haadi Abdul Manap, Liyana Shamsuddin, and Khairudin Mohamed AIP Advances 12, 045011 (2022) Read the article → Correlation between d-orbital bandwidth and local coordination environment in RE2SiO5 compounds with implications in minimizing the coefficient of thermal expansion anisotropy (RE = Sc, Y, La)    Mukil V. Ayyasamy, and Prasanna V. Balachandran AIP Advances 12, 045012 (2022) Read the article → Study on preparation and mechanism of organic montmorillonite with different functional groups    Qingxin Liu, Limei Wu, Xiaolong Wang, Ling Hu, Lili Gao, Yuanbiao Hu, and Ning Tang AIP Advances 12, 045108 (2022) Read the article → Nitrogen-vacancy defects in germanium    Navaratnarajah Kuganathan, Robin W. Grimes, and Alexander Chroneos AIP Advances 12, 045110 (2022) Read the article → Elastic property of sickle and normal hemoglobin protein: Molecular dynamics        Jhulan Powrel, and Narayan Prasad Adhikari AIP Advances 12, 045308 (2022) Read the article → The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase    Eva Vandaele, Momir Mališ, and Sandra Luber J. Chem. Phys. 156, 130901 (2022) Read the article → Equilibrium–nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy  Tomislav Begušić, Xuecheng Tao, Geoffrey A. Blake, and Thomas F. Miller J. Chem. Phys. 156, 131102 (2022) Read the article → Quantitative evaluation of plasma-damaged SiN/Si structures using bias-dependent admittance analysis  Tomohiro Kuyama, Keiichiro Urabe, and Koji Eriguchi Journal of Applied Physics 131, 133302 (2022) Read the article → Spin transport properties of highly lattice-matched all-Heusler-alloy magnetic tunnel junction  Yu Feng, Haonan Ding, Xiaohua Li, Bo Wu, and Hong Chen Journal of Applied Physics 131, 133901 (2022) Read the article → Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50  Markus Bursch, Hagen Neugebauer, Sebastian Ehlert, and Stefan Grimme J. Chem. Phys. 156, 134105 (2022) Read the article → Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi's golden rule rate  Tao E. Li, Abraham Nitzan, and Joseph E. Subotnik J. Chem. Phys. 156, 134106 (2022) Read the article → A non-hierarchical correlation discrete variable representation  Roman Ellerbrock, and Uwe Manthe J. Chem. Phys. 156, 134107 (2022) Read the article → Geometry meta-optimization  Daniel Huang, Junwei Lucas Bao, and Jean-Baptiste Tristan J. Chem. Phys. 156, 134109 (2022) Read the article → Widom insertion method in simulations with Ewald summation  Amin Bakhshandeh, and Yan Levin J. Chem. Phys. 156, 134110 (2022) Read the article → Path integral molecular dynamics simulations for Green's function in a system of identical bosons  Yunuo Xiong, and Hongwei Xiong J. Chem. Phys. 156, 134112 (2022) Read the article → Estimation of binding rates and affinities from multiensemble Markov models and ligand decoupling  Yunhui Ge, and Vincent A. Voelz J. Chem. Phys. 156, 134115 (2022) Read the article → Machine learned calibrations to high-throughput molecular excited state calculations    Shomik Verma, Miguel Rivera, David O. Scanlon, and Aron Walsh J. Chem. Phys. 156, 134116 (2022) Read the article → All carbon p-n border in bilayer graphene by the molecular orientation of intercalated corannulene  Mina Maruyama, and Susumu Okada Journal of Applied Physics 131, 134303 (2022) Read the article → Photoelectron imaging of PtI2− and its PtI− photodissociation product  Jemma A. Gibbard, and Jan R. R. Verlet J. Chem. Phys. 156, 134303 (2022) Read the article → Freezing point depression of salt aqueous solutions using the Madrid-2019 model  Cintia P. Lamas, Carlos Vega, and Eva G. Noya J. Chem. Phys. 156, 134503 (2022) Read the article → Unique catalytic mechanisms of methanol dehydrogenation at Pd-doped ceria: A DFT+U study  Lu Chen, Xin-Ping Wu, and Xue-Qing Gong J. Chem. Phys. 156, 134701 (2022) Read the article → Connecting dynamic pore filling mechanisms with equilibrium and out of equilibrium configurations of fluids in nanopores  E. S. Kikkinides, G. Gkogkos, P. A. Monson, and R. Valiullin J. Chem. Phys. 156, 134702 (2022) Read the article → Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials  Federico Grasselli J. Chem. Phys. 156, 134705 (2022) Read the article → Impact resistance of boron carbide ceramics from hypersonic and supersonic impacts: A large-scaled molecular dynamics simulation study  Hongchi Zhang, Liping Shi, Xiaoliang Ma, Lin Yang, Yesheng Zhong, and Xiaodong He Journal of Applied Physics 131, 135105 (2022) Read the article → Investigating the behavior of normal and sickle hemoglobin on a molecular level  Molecular dynamics simulations show different binding and elasticity in mutated and nonmutated protein Ashley Piccone Scilight 2022, 141106 (2022) Read the article → Nanomaterial coating improves chemical sensor selectivity  An optical fiber coated with molybdenum disulfide can distinguish between ultralow concentrations of 12 different organic vapors Chris Patrick Scilight 2022, 141107 (2022) Read the article → Quantum oscillations and stacked quantum Hall effect in HfTe5  Qiyun Xie, Cheng Wang, Sihan Yan, Limin Chen, Jiajin Zheng, and Wei Wang Appl. Phys. Lett. 120, 141903 (2022) Read the article → Flat phonon modes driven ultralow thermal conductivities in Sr3AlSb3 and Ba3AlSb3 Zintl compounds  Zhaoyu Yang, Jingjing Min, Tieshuan Dong, Weiru Wen, Zhenzhen Feng, Gui Yang, Yuli Yan, and Zaiping Zeng Appl. Phys. Lett. 120, 142103 (2022) Read the article → Hole traps related to nitrogen displacement in p-type GaN grown by metalorganic vapor phase epitaxy on freestanding GaN  Meguru Endo, Masahiro Horita, and Jun Suda Appl. Phys. Lett. 120, 142104 (2022) Read the article → A first-principles study on the electrical conductivity of Ag2S1−xSex (x = 0, 0.25, 0.5): Electron–phonon coupling  Ho Ngoc Nam, Katsuhiro Suzuki, Akira Masago, Tien Quang Nguyen, Hikari Shinya, Tetsuya Fukushima, and Kazunori Sato Appl. Phys. Lett. 120, 143903 (2022) Read the article → Transition metal doping enhances catalytic selectivity and activity of Pt13 nanoclusters for the reduction of CO2 to CO  Weibing Niu, Jiaojiao Wu, Chunguang Chen, Yuqing You, Yuanzheng Zhu, Lingzhu Lu, Ping Cheng, and Shuping Zhang Appl. Phys. Lett. 120, 143904 (2022) Read the article → Zigzag phosphorene antidot nanoribbons (ZPANRs) for the detection of nucleobases: A DFT based study  Santhia Carmel, Sriram Subramanian, Michael Loong Peng Tan, Nurul Ezaila Alias, Munawar Agus Riyadi, Jatmiko Endro Suseno, Ramesh Rathinam, and Arkaprava Bhattacharyya Journal of Applied Physics 131, 144301 (2022) Read the article → Double crossing conical intersections and anti-Vavilov fluorescence in tetraphenyl ethylene  Zhuowei Hou, Jianxin Guan, Jie Peng, Xinmao Li, Zhihao Yu, and Junrong Zheng J. Chem. Phys. 156, 144302 (2022) Read the article → Electron-induced fragmentation of water droplets: Simulation study  Jiří Suchan, Jiří Kolafa, and Petr Slavíček J. Chem. Phys. 156, 144303 (2022) Read the article → Size-dependent phase transitions boost catalytic activity of sub-nanometer gold clusters  Juan-Juan Sun, Qi-Yuan Fan, Xin Jin, Jing-Li Liu, Tong-Tong Liu, Bin Ren, and Jun Cheng J. Chem. Phys. 156, 144304 (2022) Read the article → Heat conduction in polymer chains: Effect of substrate on the thermal conductance  Mohammadhasan Dinpajooh, and Abraham Nitzan J. Chem. Phys. 156, 144901 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 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 Scitation. 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