Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert May 2021 Quantum Chemistry My Settings Electrostatics, conformation, and rheology of unentangled semidilute polyelectrolyte solutions  Guang Chen, Antonio Perazzo, and Howard A. Stone Journal of Rheology 65, 507 (2021) Read the article → Recommended Correlations for the Surface Tension of n-Alkanes  A. Mulero, I. Cachadiña, and D. Bautista Journal of Physical and Chemical Reference Data 50, 023104 (2021) Read the article → Ultrafast time-resolved x-ray absorption spectroscopy of ionized urea and its dimer through ab initio nonadiabatic dynamics    Yashoj Shakya, Ludger Inhester, Caroline Arnold, Ralph Welsch, and Robin Santra Structural Dynamics 8, 034102 (2021) Read the article → Controlling the symmetry of cadmium arsenide films by epitaxial strain    Tyler N. Pardue, Manik Goyal, Binghao Guo, Salva Salmani-Rezaie, Honggyu Kim, Olle Heinonen, Michelle D. Johannes, and Susanne Stemmer APL Materials 9, 051111 (2021) Read the article → Epitaxial stannate pyrochlore thin films: Limitations of cation stoichiometry and electron doping    Felix V. E. Hensling, Diana Dahliah, Prabin Dulal, Patrick Singleton, Jiaxin Sun, Jürgen Schubert, Hanjong Paik, Indra Subedi, Biwas Subedi, Gian-Marco Rignanese, Nikolas J. Podraza, Geoffroy Hautier, and Darrell G. Schlom APL Materials 9, 051113 (2021) Read the article → Atomistic-scale investigations of hyperthermal oxygen–graphene interactions via reactive molecular dynamics simulation: The gas effect    Zhiliang Cui, Guice Yao, Jin Zhao, Jun Zhang, and Dongsheng Wen Physics of Fluids 33, 052107 (2021) Read the article → Simple pair-potentials and pseudo-potentials for warm-dense matter applications  M. W. C. Dharma-wardana Physics of Plasmas 28, 052108 (2021) Read the article → The effects of suprathermal particles on the existence domain of oblique low-frequency solitary waves in multi-component magnetospheric plasmas  O. R. Rufai, R. Bharuthram, and S. K. Maharaj Physics of Plasmas 28, 052901 (2021) Read the article → Feasibility of nuclide-identified imaging based on the back-streaming white neutron beam at the China Spallation Neutron Source  Binbin Tian, Hantao Jing, Sheng Wang, Qiang Li, Xiaolong Gao, and Xiaoyun Yang Review of Scientific Instruments 92, 053303 (2021) Read the article → Curie–Weiss behavior of the low-temperature paramagnetic susceptibility of semiconductors doped and compensated with hydrogen-like impurities      N. A. Poklonski, A. N. Dzeraviaha, S. A. Vyrko, A. G. Zabrodskii, A. I. Veinger, and P. V. Semenikhin AIP Advances 11, 055016 (2021) Read the article → Room temperature ferromagnetic stability of SrTi1−xMxO3 (M = V, Cr, Mn, Fe, Co, Ni, Cu): A theoretical perspective    Tao-Cheng Zang, Gao-Yuan Chen, and Chun-Lan Ma AIP Advances 11, 055210 (2021) Read the article → Signatures of self-interstitials in laser-melted and regrown silicon    T. Menold, M. Ametowobla, and J. H. Werner AIP Advances 11, 055212 (2021) Read the article → Coexistence of band-like and thermally activated charge transport through nuclear tunneling effect in organic semiconductors    Feng Xu AIP Advances 11, 055213 (2021) Read the article → Influence of enhanced low dose rate sensitivity on single-event transient degradation in the LM158 bipolar operational amplifier    Chuanfeng Xiang, Shuai Yao, Wu Lu, Xiaolong Li, Xin Yu, Xin Wang, Mohan Liu, Jing Sun, and Qi Guo AIP Advances 11, 055311 (2021) Read the article → Multiphoton induced photoluminescence during time-resolved laser-induced incandescence experiments on silver and gold nanoparticles  S. Talebi-Moghaddam, S. Robinson-Enebeli, S. Musikhin, D. J. Clavel, J. C. Corbin, A. Klinkova, G. J. Smallwood, and K. J. Daun Journal of Applied Physics 129, 183107 (2021) Read the article → Insight into plasma degradation of paracetamol in water using a reactive molecular dynamics approach  Pascal Brault, Mado Abraham, Aïda Bensebaa, Olivier Aubry, Dunpin Hong, Hervé Rabat, and Monica Magureanu Journal of Applied Physics 129, 183304 (2021) Read the article → Regularization of least squares problems in CHARMM parameter optimization by truncated singular value decompositions  Derek J. Urwin, and Anastassia N. Alexandrova J. Chem. Phys. 154, 184101 (2021) Read the article → Molecular dynamics simulations reveal statistics and microscopic mechanisms of water permeation in membrane-embedded artificial water channel nanoconstructs  Arthur Hardiagon, Samuel Murail, Li-Bo Huang, Arie van der Lee, Fabio Sterpone, Mihail Barboiu, and Marc Baaden J. Chem. Phys. 154, 184102 (2021) Read the article → Real-time dynamics of strongly correlated fermions using auxiliary field quantum Monte Carlo  Matthew S. Church, and Brenda M. Rubenstein J. Chem. Phys. 154, 184103 (2021) Read the article → Machine learning phase space quantum dynamics approaches  Xinzijian Liu, Linfeng Zhang, and Jian Liu J. Chem. Phys. 154, 184104 (2021) Read the article → Non-adiabatic ring polymer molecular dynamics with spin mapping variables  Duncan Bossion, Sutirtha N. Chowdhury, and Pengfei Huo J. Chem. Phys. 154, 184106 (2021) Read the article → An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone    Michele Nottoli, Mattia Bondanza, Filippo Lipparini, and Benedetta Mennucci J. Chem. Phys. 154, 184107 (2021) Read the article → The orbital picture of the first dipole hyperpolarizability from many-body response theory  Kaushik D. Nanda, and Anna I. Krylov J. Chem. Phys. 154, 184109 (2021) Read the article → CLIFF: A component-based, machine-learned, intermolecular force field  Jeffrey B. Schriber, Daniel R. Nascimento, Alexios Koutsoukas, Steven A. Spronk, Daniel L. Cheney, and C. David Sherrill J. Chem. Phys. 154, 184110 (2021) Read the article → Rapid screening of nanopore candidates in nanoporous single-layer graphene for selective separations using molecular visualization and interatomic potentials  Luc Bondaz, Chun-Man Chow, and Rohit Karnik J. Chem. Phys. 154, 184111 (2021) Read the article → Non-destructive detection of large molecules without mass limitation  A. Poindron, J. Pedregosa-Gutierrez, C. Jouvet, M. Knoop, and C. Champenois J. Chem. Phys. 154, 184203 (2021) Read the article → Two-dimensional nanodomains as quantum dots models in an ultra-thin hydrogenated SiC layer  Luiz Felipe Kremer, and Rogério José Baierle Journal of Applied Physics 129, 184302 (2021) Read the article → Nonradiative relaxation dynamics in the [Au25-nAgn(SH)18]−1 (n = 1, 12, 25) thiolate-protected nanoclusters  Pratima Pandeya, Ravithree D. Senanayake, and Christine M. Aikens J. Chem. Phys. 154, 184303 (2021) Read the article → How sensitive are physical properties of choline chloride–urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood–Buff theory  Alper T. Celebi, Noura Dawass, Othonas A. Moultos, and Thijs J. H. Vlugt J. Chem. Phys. 154, 184502 (2021) Read the article → Theoretical insights into the cineole-based deep eutectic solvents  Sara Rozas, Noor Alomari, Mert Atilhan, and Santiago Aparicio J. Chem. Phys. 154, 184504 (2021) Read the article → Effect of anion identity on ion association and dynamics of sodium ions in non-aqueous glyme based electrolytes—OTf vs TFSI  Ke Li, Visal Subasinghege Don, Chris S. Gupta, Rolf David, and Revati Kumar J. Chem. Phys. 154, 184505 (2021) Read the article → Structural and topological changes across the liquid–liquid transition in water      Riccardo Foffi, John Russo, and Francesco Sciortino J. Chem. Phys. 154, 184506 (2021) Read the article → Analysis of the relative stability of lithium halide crystal structures: Density functional theory and classical models  H. O. Scheiber, and G. N. Patey J. Chem. Phys. 154, 184507 (2021) Read the article → Structure of cholinium glycinate biocompatible ionic liquid at graphite electrode interface  Aditya Gupta, Harender S. Dhattarwal, and Hemant K. Kashyap J. Chem. Phys. 154, 184702 (2021) Read the article → Isolated Pd atoms in a silver matrix: Spectroscopic and chemical properties    Caroline Hartwig, Kevin Schweinar, Travis E. Jones, Sebastian Beeg, Franz-Philipp Schmidt, Robert Schlögl, and Mark Greiner J. Chem. Phys. 154, 184703 (2021) Read the article → Crystal growth of bcc titanium from the melt and interfacial properties: A molecular dynamics simulation study  R. E. Rozas, L. G. MacDowell, P. G. Toledo, and J. Horbach J. Chem. Phys. 154, 184704 (2021) Read the article → Electrical contacts to few-layer MoS2 with phase-engineering and metal intercalation for tuning the contact performance  Wenjun Zhang, Qian Wang, Liang Hu, Jiansheng Wu, and Xingqiang Shi J. Chem. Phys. 154, 184705 (2021) Read the article → Catalytic conversion of ethene to butadiene or hydrogenation to ethane on HY zeolite-supported rhodium complexes: Cooperative support/Rh-center route  Konstantin Khivantsev, Artem Vityuk, Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Oleg S. Alexeev, and Michael D. Amiridis J. Chem. Phys. 154, 184706 (2021) Read the article → Improved methodology to compute the intrinsic friction coefficient at solid–liquid interfaces  Sleeba Varghese, J. S. Hansen, and B. D. Todd J. Chem. Phys. 154, 184707 (2021) Read the article → Phase behavior of colloid-polymer mixtures in planar, spherical, and cylindrical confinement: A density functional theory study  Sergei A. Egorov J. Chem. Phys. 154, 184902 (2021) Read the article → Two step micro-rheological behavior in a viscoelastic fluid  Rohit Jain, Félix Ginot, Johannes Berner, Clemens Bechinger, and Matthias Krüger J. Chem. Phys. 154, 184904 (2021) Read the article → Edge effect on flexoelectronic properties of Janus MoSSe nanoribbons: A first-principles study  Weijie Hao, Zhigen Wu, Xiaobao Li, and Yuxue Pu Journal of Applied Physics 129, 185101 (2021) Read the article → Effect of ligand binding on riboswitch folding: Theory and simulations  Shivangi Sharma, Vishal Singh, and Parbati Biswas J. Chem. Phys. 154, 185101 (2021) Read the article → Spontaneous lipid binding to the nicotinic acetylcholine receptor in a native membrane    Liam Sharp, and Grace Brannigan J. Chem. Phys. 154, 185102 (2021) Read the article → Evolutionary inverse design of defects at graphene 2D lateral interfaces  Jianan Zhang, Srilok Srinivasan, Subramanian K. R. S. Sankaranarayanan, and Carmen M. Lilley Journal of Applied Physics 129, 185302 (2021) Read the article → Threshold behavior and isotope effect in low-energy electronic stopping of light ions  Andreas Schinner, Vladimir I. Shulga, and Peter Sigmund Journal of Applied Physics 129, 185304 (2021) Read the article → Complex optical conductivity of Bi2Se3 thin film: Approaching two-dimensional limit      Mingsheng Fang, Zhenyu Wang, Honggang Gu, Baokun Song, Zhengfeng Guo, Jinlong Zhu, Xiuguo Chen, Chuanwei Zhang, Hao Jiang, and Shiyuan Liu Appl. Phys. Lett. 118, 191101 (2021) Read the article → Enhancing visible-light transmittance while reducing phase transition temperature of VO2 by Hf–W co-doping  Xinru Wang, Lufeng Chen, Hao Lu, Wenyu Fang, Hao Li, Weiling Yin, Mingkai Li, Yinmei Lu, Pai Li, and Yunbin He Appl. Phys. Lett. 118, 192102 (2021) Read the article → Theoretical insights to excitonic effect in lead bromide perovskites  Manjari Jain, Deepika Gill, Preeti Bhumla, Pooja Basera, and Saswata Bhattacharya Appl. Phys. Lett. 118, 192103 (2021) Read the article → Application concepts for ultrafast laser-induced skyrmion creation and annihilation      Kathinka Gerlinger, Bastian Pfau, Felix Büttner, Michael Schneider, Lisa-Marie Kern, Josefin Fuchs, Dieter Engel, Christian M. Günther, Mantao Huang, Ivan Lemesh, Lucas Caretta, Alexandra Churikova, Piet Hessing, Christopher Klose, Christian Strüber, Clemens von Korff Schmising, Siying Huang, Angela Wittmann, Kai Litzius, Daniel Metternich, Riccardo Battistelli, Kai Bagschik, Alexandr Sadovnikov, Geoffrey S. D. Beach, and Stefan Eisebitt Appl. Phys. Lett. 118, 192403 (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. 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