Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert November 2021 Quantum Chemistry My Settings Singular value decomposition of acousto-elastic matrix for modal analysis of mechanical structures  Chloe Palerm, Claire Prada, Benoit Gerardin, Arnaud Talon, and Julien De Rosny The Journal of the Acoustical Society of America 150, A41 (2021) Read the article → Engineering bandgaps in TPMS structures by breaking their underlying symmetries  Maria Carrillo-Munoz, Saranchana Keattitorn, and Bhisham Sharma The Journal of the Acoustical Society of America 150, A148 (2021) Read the article → Isolation of flexural waves in a wide and low frequency range using a phononic beam with acoustic black hole configuration  Seongmin Park, and Wonju Jeon The Journal of the Acoustical Society of America 150, A149 (2021) Read the article → On the significance of three-dimensional imaging for interpreting vocal fold dynamics  David Berry The Journal of the Acoustical Society of America 150, A191 (2021) Read the article → A robust tongue shape model from ultrasound recordings of normal and impaired speech  Sahba Changizi, Catherine Laporte, and Lucie Ménard The Journal of the Acoustical Society of America 150, A272 (2021) Read the article → The effect of seabed roughness on passive fathometer measurements  Derek Olson The Journal of the Acoustical Society of America 150, A314 (2021) Read the article → Structured eigenvalue problems in electronic structure methods from a unified perspective  Zhendong Li Chinese Journal of Chemical Physics 34, 525 (2021) Read the article → Super-exchange and exchange-enhanced reactivity in Fe4S4-mediated activation of SAM by radical SAM enzymes  Jian-qiang Feng, and Bin-ju Wang Chinese Journal of Chemical Physics 34, 532 (2021) Read the article → Constrained density functional theory plus the Hubbard U correction approach for the electronic polaron mobility: A case study of TiO2  Yue-Chao Wang, and Hong Jiang Chinese Journal of Chemical Physics 34, 541 (2021) Read the article → KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set    Zhen-lin Zhang, Shi-zhe Jiao, Jie-lan Li, Wen-tiao Wu, Ling-yun Wan, Xin-ming Qin, Wei Hu, and Jin-long Yang Chinese Journal of Chemical Physics 34, 552 (2021) Read the article → Time-dependent density matrix renormalization group coupled with n-mode representation potentials for the excited state radiationless decay rate: Formalism and application to azulene    Jia-jun Ren, Yuan-heng Wang, Wei-tang Li, Tong Jiang, and Zhi-gang Shuai Chinese Journal of Chemical Physics 34, 565 (2021) Read the article → Recent implementations in LASP 3.0: Global neural network potential with multiple elements and better long-range description    Pei-lin Kang, Cheng Shang, and Zhi-pan Liu Chinese Journal of Chemical Physics 34, 583 (2021) Read the article → Surface, size and thermal effects in alkali metal with core-electron binding-energy shifts  Wen-huan Zhu, Zhong-kai Huang, Mao-lin Bo, Jin Huang, Cheng Peng, and Hai Liu Chinese Journal of Chemical Physics 34, 628 (2021) Read the article → Reduction of dimerization tendency due to the decrease in hybridization index by inclusion of 4s and 4p semicore states as valence states in Mon (n = 2 − 18) clusters: A first-principles study  Zhao-ye Gong, Zhi-qiang Sun, Yan-wen Ding, Shuai Zhang, Zhen-long Lv, Xiao-fei Wang, Li-ben Li, and Hai-sheng Li Chinese Journal of Chemical Physics 34, 639 (2021) Read the article → Modeling of elastic constants for NaCl at high pressures using BMHFT potential  Evgeny Tararushkin AIP Conference Proceedings 2402, 020002 (2021) Read the article → Calculations of the three-dimensional crystal structures consisting of 4-8 graphene layers functionalized with fluorine  Maxim E. Belenkov, and Vladimir M. Chernov AIP Conference Proceedings 2402, 020021 (2021) Read the article → New structural type of layered boron nitride BN-L4-6-8e  Dmitry Ryashentsev, and Evgeny Belenkov AIP Conference Proceedings 2402, 020041 (2021) Read the article → Investigation of the occurrence of the resonance phenomenon and modernization of the steam turbine control system  R. S. Dudarev, and M. I. Chizhov AIP Conference Proceedings 2402, 030028 (2021) Read the article → Influence of annealing temperature on structure and optical properties of CdSe films using radio frequency sputtering  Ghada A. Kadhim, and Mahdi A. Mohammed AIP Conference Proceedings 2372, 040006 (2021) Read the article → Optical and photocatalytic properties of chemically deposited CuxS layers  K. A. Karpov, V. F. Markov, and L. N. Maskaeva AIP Conference Proceedings 2388, 040013 (2021) Read the article → Using static linear response theory to describe field emission field enhancement and a field-induced insulator-conductor transition  Caio P. de Castro, Thiago A. de Assis, Roberto Rivelino, Fernando de B. Mota, and Caio M. C. de Castilho Journal of Vacuum Science & Technology B 39, 060601 (2021) Read the article → Optical properties of MgO NPs produced by laser ablation in liquid  Fattin A. Fadhil, Juhaina M. Taha, Khawla S. Khashan, and Farah Mahdi AIP Conference Proceedings 2372, 080001 (2021) Read the article → Determination of plasma temperature and electron density of AZ31 magnesium alloy utilizing laser-induced breakdown spectroscopy  Hussein T. Salloom, Tagreed K. Hamad, and Fatema H. Rajab AIP Conference Proceedings 2372, 080008 (2021) Read the article → Effect of laser energies on the energy gap of cadmium oxide films prepared by pulsed laser deposition technique  Kadhim A. Aadim, Mohammed G. Hammed, and Khamees D. Mahmood AIP Conference Proceedings 2372, 080016 (2021) Read the article → A theoretical investigation of electronic structure and optical properties of polymeric Cr-39 poly nuclear track detector  Awsam Abdulsattar Marzaali, Mohammed A. Al-Shareefi, and Ali Abid Abojassim AIP Conference Proceedings 2372, 110005 (2021) Read the article → Level structure study and electron scattering form factor of even-even 60 Cr exotic nuclei  Akram Mohammed Ali AIP Conference Proceedings 2372, 110008 (2021) Read the article → Swift evaluation of electron density profiles obtained by the alkali beam emission spectroscopy technique using linearized reconstruction  M. Vécsei, G. Anda, O. Asztalos, D. Dunai, S. Hegedűs, D. Nagy, M. Otte, G. I. Pokol, and S. Zoletnik Review of Scientific Instruments 92, 113501 (2021) Read the article → Design and development of a rapid, high voltage capacitor charging power supply based on third order resonant converter topology  Reghu Thekkeppat, Sonu K. Singh, Mahendra Lad, Sandeep Bhongade, and Purushottam Shrivastava Review of Scientific Instruments 92, 114710 (2021) Read the article → Understanding and design of efficient carrier-selective contacts for solar cells    Guangyi Wang, Chenxu Zhang, Heng Sun, Zengguang Huang, and Sihua Zhong AIP Advances 11, 115026 (2021) Read the article → Strain tunable intrinsic ferromagnetic in 2D square CrBr2      Fei Li, Yulu Ren, Wenhui Wan, Yong Liu, and Yanfeng Ge AIP Advances 11, 115220 (2021) Read the article → Theoretical prediction of rate constant of some N-phenylacetamide substitutes reactions with chloramine-T using ab-initio and statistical calculations  Ahmed M. Sadoon, and Noor. H. M. Saeed AIP Conference Proceedings 2372, 120003 (2021) Read the article → The effect of cold atmospheric plasma (CAP) produced by DBD system on the optical properties of (CdS) thin film  Hanan A. Hassan, Hamid H. Murbat, and Mervat K. Tameem AIP Conference Proceedings 2372, 130001 (2021) Read the article → Impact the number of pulse laser on the physical properties of ZnO/CuO nano structure  Zainab J. Shanan, Mirvat D. Majed, and Kadhim A. Aadim AIP Conference Proceedings 2372, 130005 (2021) Read the article → Effect of cobalt Ions precursor on the nanostructure of sprayed cobalt oxide thin films  Ahmed K. Abaas, and Iftikhar M. Ali AIP Conference Proceedings 2372, 130020 (2021) Read the article → Deposition copper oxide nanoparticles performance enhancement role of Si nanostructures photovoltaic properties  Falah A.-H. Mutlak, and Ala F. Ahmed AIP Conference Proceedings 2372, 170006 (2021) Read the article → Data-driven thermoelectric modeling: Current challenges and prospects  Mamadou T. Mbaye, Sangram K. Pradhan, and Messaoud Bahoura Journal of Applied Physics 130, 190902 (2021) Read the article → Transcorrelated coupled cluster methods    Thomas Schraivogel, Aron J. Cohen, Ali Alavi, and Daniel Kats J. Chem. Phys. 155, 191101 (2021) Read the article → Toward efficient photochemistry from upper excited electronic states: Detection of long S2 lifetime of perylene  Wenjun Ni, Gagik G. Gurzadyan, Licheng Sun, and Maxim F. Gelin J. Chem. Phys. 155, 191102 (2021) Read the article → Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term  Sehr Naseem-Khan, Jean-Philip Piquemal, and G. Andrés Cisneros J. Chem. Phys. 155, 194103 (2021) Read the article → Breakdown of the ionization potential theorem of density functional theory in mesoscopic systems  Vladimir U. Nazarov J. Chem. Phys. 155, 194105 (2021) Read the article → Ab initio study of nuclear quantum effects on sub- and supercritical water  Bo Thomsen, and Motoyuki Shiga J. Chem. Phys. 155, 194107 (2021) Read the article → Variational embedding of protein folding simulations using Gaussian mixture variational autoencoders  Mahdi Ghorbani, Samarjeet Prasad, Jeffery B. Klauda, and Bernard R. Brooks J. Chem. Phys. 155, 194108 (2021) Read the article → Clock transitions guard against spin decoherence in singlet fission  Sina G. Lewis, Kori E. Smyser, and Joel D. Eaves J. Chem. Phys. 155, 194109 (2021) Read the article → Virtual cell model for osmotic pressure calculation of charged biomolecules  Marco Polimeni, Coralie Pasquier, and Mikael Lund J. Chem. Phys. 155, 194111 (2021) Read the article → A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaSxSe1−x  Daniel Wines, Kayahan Saritas, and Can Ataca J. Chem. Phys. 155, 194112 (2021) Read the article → Time-dependent simulation of photocurrent-detected two-dimensional spectroscopy of open systems  Qizhou Chen, Yan Ho Kwok, Weijun Zhou, Guanhua Chen, and Shaul Mukamel J. Chem. Phys. 155, 194113 (2021) Read the article → Stress hyperuniformity and transient oscillatory-exponential correlation decay as signatures of strength vs fragility in glasses    Anaël Lemaître J. Chem. Phys. 155, 194501 (2021) Read the article → Thermodynamics and kinetics of crystallization in deeply supercooled Stillinger–Weber silicon    Yagyik Goswami, Vishwas V. Vasisht, Daan Frenkel, Pablo G. Debenedetti, and Srikanth Sastry J. Chem. Phys. 155, 194502 (2021) Read the article → Molecular dynamics simulation of metallic Al–Ce liquids using a neural network machine learning interatomic potential  L. Tang, K. M. Ho, and C. Z. Wang J. Chem. Phys. 155, 194503 (2021) Read the article → Bayesian estimation of the hydroxyl radical diffusion coefficient at low temperature and high pressure from atomistic molecular dynamics  Carter T. Butts, and Rachel W. Martin J. Chem. Phys. 155, 194504 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 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. 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. 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