Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert June 2021 Quantum Chemistry My Settings Implementation of active probe rheology simulation technique for determining the viscoelastic moduli of soft matter  Pouria Nourian, Rafikul Islam, and Rajesh Khare Journal of Rheology 65, 617 (2021) Read the article → Time reversal focusing in the audible range using a tunable sonic crystal  Valeria Sol Gomez, Ignacio Spiousas, and Manuel C. Eguia The Journal of the Acoustical Society of America 149, 4024 (2021) Read the article → Evaluation of nickel self-sputtering yields by molecular-dynamics simulation  Nicolas A. Mauchamp, Michiro Isobe, and Satoshi Hamaguchi Journal of Vacuum Science & Technology A 39, 043005 (2021) Read the article → A simulation method for muscle-driven swimming and its applications    Ye Luo, and Dewei Qi Physics of Fluids 33, 061904 (2021) Read the article → Inclination of self-interstitial dumbbells in molybdenum and tungsten: A first-principles study    T. Suzudo, and T. Tsuru AIP Advances 11, 065012 (2021) Read the article → Molecular simulation of the effect of surface-modified nano-POSS on the properties of double cross-linked DGEBA/OSC composites    Jun Xie, Sigang Zhang, Lei Zhang, Qing Xie, Fangcheng Lü, Yan Li, and Li Cheng AIP Advances 11, 065018 (2021) Read the article → One-dimensional polyhedral chain of ThCl6 encapsulated within single-walled carbon nanotubes    Navaratnarajah Kuganathan AIP Advances 11, 065117 (2021) Read the article → Impact of oxygen on gallium doped germanium    N. Kuganathan, H. Bracht, K. Davazoglou, F. Kipke, and A. Chroneos AIP Advances 11, 065122 (2021) Read the article → 3C-SiC-induced peak emission intensity in photoluminescence spectrum of SiC/SiO2 core–shell nanowires using first-principles calculations      Song-Ming Hsu, Shan-Haw Chiou, Chong-Chi Chi, Bo-Yu Chen, and Chuenhou (Hao) Ouyang AIP Advances 11, 065214 (2021) Read the article → Semiconducting character of LaN: Magnitude of the bandgap and origin of the electrical conductivity    Zihao Deng, and Emmanouil Kioupakis AIP Advances 11, 065312 (2021) Read the article → Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic    Henryk Laqua, Jörg Kussmann, and Christian Ochsenfeld J. Chem. Phys. 154, 214116 (2021) Read the article → Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering    Viktoriia Savchenko, Victor Ekholm, Iulia Emilia Brumboiu, Patrick Norman, Annette Pietzsch, Alexander Föhlisch, Jan-Erik Rubensson, Johan Gråsjö, Olle Björneholm, Conny Såthe, Minjie Dong, Thorsten Schmitt, Daniel McNally, Xingye Lu, Pavel Krasnov, Sergey P. Polyutov, Faris Gel'mukhanov, Michael Odelius, and Victor Kimberg J. Chem. Phys. 154, 214304 (2021) Read the article → How accurate are EOM-CC4 vertical excitation energies?  Pierre-François Loos, Devin A. Matthews, Filippo Lipparini, and Denis Jacquemin J. Chem. Phys. 154, 221103 (2021) Read the article → A theoretical proposal of photonic crystals with gradient superconducting thicknesses for sensing applications  Cai-Xing Hu, Si-Jia Guo, and Hai-Feng Zhang Journal of Applied Physics 129, 223102 (2021) Read the article → Quantum phases of spin-1 system on 3/4 and 3/5 skewed ladders  Sambunath Das, Dayasindhu Dey, S. Ramasesha, and Manoranjan Kumar Journal of Applied Physics 129, 223902 (2021) Read the article → Computational investigation of half-Heusler/MgO magnetic tunnel junctions with (001) orientation  Jianhua Ma, Yunkun Xie, Kamaram Munira, Avik W. Ghosh, and William H. Butler Journal of Applied Physics 129, 223907 (2021) Read the article → A reciprocal-space formulation of mixed quantum–classical dynamics  Alex Krotz, Justin Provazza, and Roel Tempelaar J. Chem. Phys. 154, 224101 (2021) Read the article → Conformational analysis of tannic acid: Environment effects in electronic and reactivity properties  Romana Petry, Bruno Focassio, Gabriel R. Schleder, Diego Stéfani T. Martinez, and Adalberto Fazzio J. Chem. Phys. 154, 224102 (2021) Read the article → The role of surfaces in flexoelectricity    Christopher A. Mizzi, and Laurence D. Marks Journal of Applied Physics 129, 224102 (2021) Read the article → Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles  Zachary L. Glick, Alexios Koutsoukas, Daniel L. Cheney, and C. David Sherrill J. Chem. Phys. 154, 224103 (2021) Read the article → Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach  Diego R. Alcoba, Ofelia B. Oña, Luis Lain, Alicia Torre, Pablo Capuzzi, Gustavo E. Massaccesi, Elías Ríos, Alvaro Rubio-García, and Jorge Dukelsky J. Chem. Phys. 154, 224104 (2021) Read the article → The concept of substituent-induced force in the rationale of substituent effect      Miguel Ángel Fernández-González, and Luis Manuel Frutos J. Chem. Phys. 154, 224106 (2021) Read the article → Accurate frozen core approximation for all-electron density-functional theory  Victor Wen-zhe Yu, Jonathan Moussa, and Volker Blum J. Chem. Phys. 154, 224107 (2021) Read the article → Probing anharmonic phonons by quantum correlators: A path integral approach  T. Morresi, L. Paulatto, R. Vuilleumier, and M. Casula J. Chem. Phys. 154, 224108 (2021) Read the article → Influence of solution phase environmental heterogeneity and fluctuations on vibronic spectra: Perylene diimide molecular chromophore complexes in solution  Manav Kumar, Justin Provazza, and David F. Coker J. Chem. Phys. 154, 224109 (2021) Read the article → Site-specific generation of excited state wavepackets with high-intensity attosecond x rays  Adam E. A. Fouda, and Phay J. Ho J. Chem. Phys. 154, 224111 (2021) Read the article → Compact atomic descriptors enable accurate predictions via linear models  Claudio Zeni, Kevin Rossi, Aldo Glielmo, and Stefano de Gironcoli J. Chem. Phys. 154, 224112 (2021) Read the article → Microscopic insights into dynamic disorder in the isomerization dynamics of the protein BPTI  Yoshihiro Matsumura, and Shinji Saito J. Chem. Phys. 154, 224113 (2021) Read the article → Efficient Fourier space quantum dot k p for wurtzite systems including smooth alloy profile and spatially varying elastic and dielectric constants  Luc Robichaud, and Jacob J. Krich Journal of Applied Physics 129, 224301 (2021) Read the article → Orientation and size effects on electronic structure of rectangular cross-sectional Sn nanowires  M. Sato, H. Tanaka, and T. Kimoto Journal of Applied Physics 129, 224302 (2021) Read the article → Axion-mediated electron–electron interaction in ytterbium monohydroxide molecule  D. E. Maison, L. V. Skripnikov, A. V. Oleynichenko, and A. V. Zaitsevskii J. Chem. Phys. 154, 224303 (2021) Read the article → Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides  Yenal Karaaslan, Justin B. Haskins, Haluk Yapicioglu, and Cem Sevik Journal of Applied Physics 129, 224304 (2021) Read the article → Electronic, vibrational, and torsional couplings in N-methylpyrrole: Ground, first excited, and cation states    Alexander R. Davies, David J. Kemp, and Timothy G. Wright J. Chem. Phys. 154, 224305 (2021) Read the article → Optical and electronic properties of SiTex (x = 1, 2) from first-principles  Romakanta Bhattarai, and Xiao Shen Journal of Applied Physics 129, 224305 (2021) Read the article → The stability of  Dario Bressanini J. Chem. Phys. 154, 224306 (2021) Read the article → The electron affinity of the uranium atom  Sandra M. Ciborowski, Gaoxiang Liu, Moritz Blankenhorn, Rachel M. Harris, Mary A. Marshall, Zhaoguo Zhu, Kit H. Bowen, and Kirk A. Peterson J. Chem. Phys. 154, 224307 (2021) Read the article → Redox states of dinitrogen coordinated to a molybdenum atom  Maria V. White, Justin K. Kirkland, and Konstantinos D. Vogiatzis J. Chem. Phys. 154, 224308 (2021) Read the article → Tuning the solvation of indigo in aqueous deep eutectics      Oliver S. Hammond, Guillaume Simon, Margarida Costa Gomes, and Agílio A. H. Padua J. Chem. Phys. 154, 224502 (2021) Read the article → Quantum polyamorphism in compressed distinguishable helium-4  Kenichi Kinugawa, and Ayumi Takemoto J. Chem. Phys. 154, 224503 (2021) Read the article → Liquid–liquid phase separation in an inhomogeneous ternary colloid–polymer mixture      Florian Gußmann, Hendrik Hansen-Goos, S. Dietrich, and Roland Roth J. Chem. Phys. 154, 224504 (2021) Read the article → Cyclodextrin solubilization in hydrated reline: Resolving the unique stabilization mechanism in a deep eutectic solvent  Ilan Shumilin, and Daniel Harries J. Chem. Phys. 154, 224505 (2021) Read the article → Ultra-coarse-graining modeling of liquid water  Min Li, WenCai Lu, and John ZengHui Zhang J. Chem. Phys. 154, 224506 (2021) Read the article → Mechanical properties of anionic asymmetric bilayers from atomistic simulations  Wenjuan Jiang, Yi-Chun Lin, and Yun Lyna Luo J. Chem. Phys. 154, 224701 (2021) Read the article → Electric field-induced oxygen vacancies in YBa2Cu3O7  A. Lorenzo Mariano, and Roberta Poloni J. Chem. Phys. 154, 224703 (2021) Read the article → A discrete interaction model/quantum mechanical method for simulating surface-enhanced Raman spectroscopy in solution    Jeffrey C. Becca, Xing Chen, and Lasse Jensen J. Chem. Phys. 154, 224705 (2021) Read the article → Macromolecular crowding effects on electrostatic binding affinity: Fundamental insights from theoretical, idealized models  Rachel Kim, and Mala L. Radhakrishnan J. Chem. Phys. 154, 225101 (2021) Read the article → Optical phonon modes, static and high-frequency dielectric constants, and effective electron mass parameter in cubic In2O3  Megan Stokey, Rafał Korlacki, Sean Knight, Alexander Ruder, Matthew Hilfiker, Zbigniew Galazka, Klaus Irmscher, Yuxuan Zhang, Hongping Zhao, Vanya Darakchieva, and Mathias Schubert Journal of Applied Physics 129, 225102 (2021) Read the article → Martensitic transformations of β-phase in zirconium  Appala Naidu Gandi, and Jiajie Zhu Journal of Applied Physics 129, 225103 (2021) Read the article → Tuning optical and electronic properties of 2D ZnI2/CdS heterostructure by biaxial strains for optical nanodevices: A first-principles study  Mohammed Jassim Abdulameer, Shurooq Sabah Abed Al-Abbas, and Hamad Rahman Jappor Journal of Applied Physics 129, 225104 (2021) Read the article → Methods to accelerate high-throughput screening of atomic qubit candidates in van der Waals materials  Rodrick Kuate Defo, Haimi Nguyen, Mark J. H. Ku, and Trevor David Rhone Journal of Applied Physics 129, 225105 (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. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@scitation.org. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.