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 Probing the nonequilibrium dynamics of stress, orientation, and entanglements in polymer melts with orthogonal interrupted shear simulations  Marco A. Galvani Cunha, Peter D. Olmsted, and Mark O. Robbins Journal of Rheology 66, 619 (2022) Read the article → Nonlinear rheology of entangled wormlike micellar solutions predicted by a micelle-slip-spring model  Takeshi Sato, and Ronald G. Larson Journal of Rheology 66, 639 (2022) Read the article → Richardson's model of tobermorite crystal lattice adapted to hydrated Portland cement crystal lattice  Yu. A. Abzaev, S. V. Korobkov, A. A. Klopotov, and O. G. Volokitin AIP Conference Proceedings 2509, 020005 (2022) Read the article → Impurity influence on oxygen diffusion in Al2O3  A. V. Bakulin, E. V. Matyskina, and S. E. Kulkova AIP Conference Proceedings 2509, 020016 (2022) Read the article → Computer simulation of magnetic clusters Fen, Con, Nin (n = 2–6) by methods of nonlocal density functional  Sergey A. Beznosyuk, Alexander G. Blyum, Mark S. Zhukovsky, and Sergey N. Nikolsky AIP Conference Proceedings 2509, 020020 (2022) Read the article → Three-level dislocation-oriented model: An application to the description of the Portevin–Le Chatelier effect  Evgeniya A. Chechulina, Dmitry S. Gribov, Fedor S. Popov, Roman M. Gerasimov, and Peter V. Trusov AIP Conference Proceedings 2509, 020039 (2022) Read the article → Electronic structure and mechanical properties of Ti5Si3  L. S. Chumakova, A. V. Bakulin, and S. E. Kulkova AIP Conference Proceedings 2509, 020050 (2022) Read the article → Deformation behavior of FeNi nanofilms with a gradient grain structure during uniaxial compression  Aleksandr V. Korchuganov, Dmitrij S. Kryzhevich, Yurii A. Chumakov, and Aleksandr S. Grigoriev AIP Conference Proceedings 2509, 020111 (2022) Read the article → Effect of grain shape on mechanical and structural response of FeNi alloy with grain size gradient under tension  Aleksandr V. Korchuganov, Dmitrij S. Kryzhevich, Yurii A. Chumakov, and Aleksandr S. Grigoriev AIP Conference Proceedings 2509, 020112 (2022) Read the article → Crystallization of copper nanoparticles upon touching a cold surface. molecular dynamics modeling  Sergei Yu. Korostelev, Eugenii E. Slyadnikov, and Igor Yu. Turchanovsky AIP Conference Proceedings 2509, 020113 (2022) Read the article → Impurities influence on the diffusion coefficient of oxygen in Ti-Al alloys in theoretical approaches  S. E. Kulkova, L. S. Chumakova, A. V. Bakulin, and G. A. Chokparova AIP Conference Proceedings 2509, 020121 (2022) Read the article → Phase content, structural and thermodynamic properties of AlMgB14, obtained by SHS using the chemical furnace  P. Yu. Nikitin, Yu. A. Abzaev, A. E. Matveev, I. A. Zhukov, and O. G. Volokitin AIP Conference Proceedings 2509, 020142 (2022) Read the article → Molecular dynamics study of α-Ti behavior under conditions simulating ultrasonic impact treatment  A. Yu. Nikonov AIP Conference Proceedings 2509, 020143 (2022) Read the article → Molecular dynamics modeling of compression-deformed Cu-Al single crystals of different sizes  A. Yu. Nikonov, A. I. Dmitriev, D. V. Lychagin, O. S. Novitskaya, and A. A. Bibko AIP Conference Proceedings 2509, 020144 (2022) Read the article → Selection of the potential for MD-modeling of phase martensitic transformations in Al-Cu-Ni alloy  A. Yu. Nikonov, A. I. Dmitriev, and A. Yu. Smolin AIP Conference Proceedings 2509, 020145 (2022) Read the article → Computer simulation of interaction of superoxide ion with active centers of SOD and cytochrome C in low-sized cell membranes  Andrey V. Ryabykh, Ekaterina A. Popova, Olga A. Maslova, and Sergey A. Beznosyuk AIP Conference Proceedings 2509, 020162 (2022) Read the article → Wave nature of the deformation process in the molecular dynamics study of the deformation of a magnesium single crystal by compression  A. M. Vlasova AIP Conference Proceedings 2509, 020204 (2022) Read the article → Thorium model and weak 5f delocalization  J. G. Tobin, S. Nowak, S.-W. Yu, P. Roussel, R. Alonso-Mori, T. Kroll, D. Nordlund, T.-C. Weng, and D. Sokaras Journal of Vacuum Science & Technology A 40, 033205 (2022) Read the article → Relationship between local coordinates and thermal conductivity in amorphous carbon    Emi Minamitani, Takuma Shiga, Makoto Kashiwagi, and Ippei Obayashi Journal of Vacuum Science & Technology A 40, 033408 (2022) Read the article → Geometrical demonstration for persistence properties of a bi-Hamiltonian shallow water system  Igor Leite Freire J. Math. Phys. 63, 041510 (2022) Read the article → Stability for QED in d = 3: An overview    J. Dimock J. Math. Phys. 63, 042305 (2022) Read the article → A novel general modeling of the viscoelastic properties of fluids: Application to mechanical relaxation and low frequency oscillation measurements of liquid water  F. Aitken, and F. Volino Physics of Fluids 34, 043109 (2022) Read the article → Chemical reaction of Ni/Al interface associated with perturbation growth under shock compression  Yifan Xie, Jian-Li Shao, Rui Liu, and Pengwan Chen Physics of Fluids 34, 044111 (2022) Read the article → Local measurement of bulk thermal diffusivity using photothermal radiometry  Zilong Hua, Robert Schley, and David Hurley Review of Scientific Instruments 93, 044903 (2022) Read the article → Evaporation of supercritical droplets in an electric field using molecular dynamics simulation    Lu-Hao Liu, Yi-Fan Han, Qun Wang, and Qing-Fei Fu AIP Advances 12, 045021 (2022) Read the article → Optimal efficiency of focusing diffused light through scattering media with iterative wavefront shaping    Chi Man Woo, Qi Zhao, Tianting Zhong, Huanhao Li, Zhipeng Yu, and Puxiang Lai APL Photonics 7, 046109 (2022) Read the article → Thermodynamics and hydrodynamics of spontaneous and forced imbibition in conical capillaries: A theoretical study of conical liquid diode  Masao Iwamatsu Physics of Fluids 34, 047119 (2022) Read the article → Observing the orbital angular momentum of Fe and Co in chiral magnet Fe0.75Co0.25Si using soft x-ray magnetic circular dichroism  M. Mito, M. Ohkuma, T. Tajiri, Y. Kousaka, J. Akimitsu, K. Inoue, and K. Amamiya Journal of Applied Physics 131, 153902 (2022) Read the article → Enhancement of voltage controlled magnetic anisotropy (VCMA) through electron depletion  Thomas J. Peterson, Anthony Hurben, Wei Jiang, Delin Zhang, Brandon Zink, Yu-Chia Chen, Yihong Fan, Tony Low, and Jian-Ping Wang Journal of Applied Physics 131, 153904 (2022) Read the article → Switching pathway-dependent strain-effects on the ferroelectric properties and structural deformations in orthorhombic HfO2  Wei Wei, Guoqing Zhao, XuePeng Zhan, Weiqiang Zhang, Pengpeng Sang, Qianwen Wang, Lu Tai, Qing Luo, Yuan Li, Can Li, and Jiezhi Chen Journal of Applied Physics 131, 154101 (2022) Read the article → Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials  Chandan Kumar, and Sandra Luber J. Chem. Phys. 156, 154104 (2022) Read the article → Ab initio development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state    Pierre J. Walker, Tianpu Zhao, Andrew J. Haslam, and George Jackson J. Chem. Phys. 156, 154106 (2022) Read the article → Explaining reaction coordinates of alanine dipeptide isomerization obtained from deep neural networks using Explainable Artificial Intelligence (XAI)    Takuma Kikutsuji, Yusuke Mori, Kei-ichi Okazaki, Toshifumi Mori, Kang Kim, and Nobuyuki Matubayasi J. Chem. Phys. 156, 154108 (2022) Read the article → Boundary effects and quadrupole contribution in sum frequency generation spectroscopy  Tomonori Hirano, and Akihiro Morita J. Chem. Phys. 156, 154109 (2022) Read the article → Molecular theory of the static dielectric constant of dipolar fluids  S. Kournopoulos, A. J. Haslam, G. Jackson, A. Galindo, and M. Schoen J. Chem. Phys. 156, 154111 (2022) Read the article → Assessing the persistence of chalcogen bonds in solution with neural network potentials    Veronika Jurásková, Frederic Célerse, Ruben Laplaza, and Clemence Corminboeuf J. Chem. Phys. 156, 154112 (2022) Read the article → An assessment of density functionals for predicting CO2 adsorption in diamine-functionalized metal–organic frameworks  Jung-Hoon Lee, Per Hyldgaard, and Jeffrey B. Neaton J. Chem. Phys. 156, 154113 (2022) Read the article → Origin invariant electronic circular dichroism in the length dipole gauge without London atomic orbitals  Niklas Niemeyer, Marco Caricato, and Johannes Neugebauer J. Chem. Phys. 156, 154114 (2022) Read the article → Theoretical analysis of the long-distance limit of NMR chemical shieldings    Lucas Lang, Enrico Ravera, Giacomo Parigi, Claudio Luchinat, and Frank Neese J. Chem. Phys. 156, 154115 (2022) Read the article → Surface hopping dynamics in periodic solid-state materials with a linear vibronic coupling model    Hua Xie, Xiaoliang Xu, Linjun Wang, and Wei Zhuang J. Chem. Phys. 156, 154116 (2022) Read the article → e+(PsH)2: A three-positron molecule with a positronic chemical bond  Dario Bressanini J. Chem. Phys. 156, 154302 (2022) Read the article → Internal dynamics of methyl p-tolyl sulfoxide in the gas phase: Rotational spectroscopy and theoretical studies    Wenhao Sun, Isabelle Kleiner, Arne Senftleben, and Melanie Schnell J. Chem. Phys. 156, 154304 (2022) Read the article → Cavity-altered thermal isomerization rates and dynamical resonant localization in vibro-polaritonic chemistry  Eric W. Fischer, Janet Anders, and Peter Saalfrank J. Chem. Phys. 156, 154305 (2022) Read the article → Maximum in density of electrolyte solutions: Learning about ion–water interactions and testing the Madrid-2019 force field    L. F. Sedano, S. Blazquez, E. G. Noya, C. Vega, and J. Troncoso J. Chem. Phys. 156, 154502 (2022) Read the article → The coexistence curve and surface tension of a monatomic water model    Mary K. Coe, Robert Evans, and Nigel B. Wilding J. Chem. Phys. 156, 154505 (2022) Read the article → Dynamic Monte Carlo calculation generating particle trajectories that satisfy the diffusion equation for heterogeneous systems with a position-dependent diffusion coefficient and free energy  Tetsuro Nagai, Akira Yoshimori, and Susumu Okazaki J. Chem. Phys. 156, 154506 (2022) Read the article → Aging or DEAD: Origin of the non-monotonic response to weak self-propulsion in active glasses  Natsuda Klongvessa, Christophe Ybert, Cécile Cottin-Bizonne, Takeshi Kawasaki, and Mathieu Leocmach J. Chem. Phys. 156, 154509 (2022) Read the article → Two-dimensional partitioned square ice confined in graphene/graphite nanocapillaries  Zhen Zeng, Tianyou Wang, Rui Chen, Mengshan Suo, Kai Sun, Panagiotis E. Theodorakis, and Zhizhao Che J. Chem. Phys. 156, 154510 (2022) Read the article → Beginnings of exciton condensation in coronene analog of graphene double layer  LeeAnn M. Sager, Anna O. Schouten, and David A. Mazziotti J. Chem. Phys. 156, 154702 (2022) Read the article → Photochemical anisotropy and direction-dependent optical absorption in semiconductors    Chiara Ricca, and Ulrich Aschauer J. Chem. Phys. 156, 154703 (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. 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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