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 Why are theorists excited about exotic nuclei?  The limits of nuclear stability provide deep insights into the fundamental force responsible for the presence of matter. Filomena M. Nunes Physics Today 74, 34 (2021) Read the article → Inducing new material properties with hybrid light–matter states  Even in the absence of light, coupling cavities with molecules and materials can modify their chemical reactivity, conductivity, and more. Cyriaque Genet, Jérôme Faist, and Thomas W. Ebbesen Physics Today 74, 42 (2021) Read the article → Boiling eggs, radiation damage, and the Arrhenius plot  In 1899 a Swedish chemist created a method to analyze the effect of temperature on the rates of chemical reactions. Axel Lorke Physics Today 74, 66 (2021) Read the article → Determination of silicon nanowire mechanical properties by first principle  U. Hashim, Tijjani Adam, M. N. Afnan Uda, and M. N. A. Uda AIP Conference Proceedings 2339, 020153 (2021) Read the article → Influence of calcium and zirconium as codopant on electronic and optical properties of BaTiO3 using first principle calculation  Abdullah Chik, Akeem Adekunle Adewale, and Faizul Che Pa AIP Conference Proceedings 2339, 020217 (2021) Read the article → Capturing fingerprints of conical intersection: Complementary information of non-adiabatic dynamics from linear x-ray probes    Deependra Jadoun, Mahesh Gudem, and Markus Kowalewski Structural Dynamics 8, 034101 (2021) Read the article → Engineering interaction dynamics in active resonant photonic structures      Yuzhou G. N. Liu, Omid Hemmatyar, Absar U. Hassan, Pawel S. Jung, Jae-Hyuck Choi, Demetrios N. Christodoulides, and Mercedeh Khajavikhan APL Photonics 6, 050804 (2021) Read the article → Atomic scale investigation of aluminum incorporation, defects, and phase stability in β-(AlxGa1−x)2O3 films      Jared M. Johnson, Hsien-Lien Huang, Mengen Wang, Sai Mu, Joel B. Varley, A F M Anhar Uddin Bhuiyan, Zixuan Feng, Nidhin Kurian Kalarickal, Siddharth Rajan, Hongping Zhao, Chris G. Van de Walle, and Jinwoo Hwang APL Materials 9, 051103 (2021) Read the article → Enhanced magnetic moment with cobalt dopant in SnS2 semiconductor    Houcine Bouzid, Steven Rodan, Kirandeep Singh, Youngjo Jin, Jinbao Jiang, Duhee Yoon, Hyun Yong Song, and Young Hee Lee APL Materials 9, 051106 (2021) Read the article → Tuning electronic properties of conductive 2D layered metal–organic frameworks via host–guest interactions: Dioxygen as an electroactive chemical stimuli    Mohammad R. Momeni, Zeyu Zhang, David Dell'Angelo, and Farnaz A. Shakib APL Materials 9, 051109 (2021) Read the article → Reduction of monomeric friction coefficient for linear isotactic polypropylene melts in very fast uniaxial extensional flow    Martin Zatloukal, and Jiri Drabek Physics of Fluids 33, 051703 (2021) Read the article → Ab initio simulation of hypersonic flows past a cylinder based on accurate potential energy surfaces    Maninder S. Grover, and Paolo Valentini Physics of Fluids 33, 051704 (2021) Read the article → Influence of thermalization protocol on Poiseuille flow of confined soft glass  Vinay Vaibhav, and Pinaki Chaudhuri Physics of Fluids 33, 053103 (2021) Read the article → Modulation theory for pattern forming systems with a spatial 1:2-resonance  Nicole Gauß, Guido Schneider, Danish Ali Sunny, and Dominik Zimmermann Chaos 31, 053109 (2021) Read the article → Mpemba-like effect in driven binary mixtures    Rubén Gómez González, Nagi Khalil, and Vicente Garzó Physics of Fluids 33, 053301 (2021) Read the article → Laser absorption measurements of electron density in nanosecond-scale atmospheric pressure pulsed plasmas  T. Yong, A. I. Abdalla, and M. A. Cappelli Physics of Plasmas 28, 053501 (2021) Read the article → Measurements of impurity ion temperature and velocity distributions via active charge-exchange recombination spectroscopy in C-2W  M. Nations, D. Gupta, J. Sweeney, L. Frausto, and M. Tobin Review of Scientific Instruments 92, 053512 (2021) Read the article → Predicted half-metallicity and ferromagnetism in the Fe (III) doped BaZrO3 perovskite: A theoretical insight    Mohammad Nisar, Yecheng Ma, Shahid Khan, Rabia Khatoon, Gang Xu, Yong Liu, and Gaorong Han AIP Advances 11, 055104 (2021) Read the article → Defect and dopant properties in CaMnO3    Navaratnarajah Kuganathan, and Alexander Chroneos AIP Advances 11, 055106 (2021) Read the article → Hybrid assemblies of octagonal C and BN monolayers and their electronic properties    Prashant Vijay Gaikwad, and Anjali Kshirsagar AIP Advances 11, 055114 (2021) Read the article → Effect of M (Ni, Cu, Zn) doping on the structural, electronic, optical, and thermal properties of CdI2: DFT based theoretical studies    Md. Abdul Momin, Md. Aminul Islam, Meherun Nesa, Mehnaz Sharmin, Mohammad Jellur Rahman, and A. H. Bhuiyan AIP Advances 11, 055203 (2021) Read the article → Molecular dynamics investigation of the slip flow liquid–solid interfacial thermal conductance    Zhenyu Wang, Shangwei Sun, Yifan Cui, Ran Ran, and Yongzhi Zhao AIP Advances 11, 055204 (2021) Read the article → The mechanical characteristics and control of high temperature superconducting magnetic docking mechanism    Mingliang Zhang, Deshui Yu, Zigang Deng, Pengfei Liu, Jiangchuan Niu, Zhiqiang Yu, Yingshuo Liu, and Xinyang Xu AIP Advances 11, 055208 (2021) Read the article → Frontiers of stochastic electronic structure calculations  Miguel A. Morales-Silva, Kenneth D. Jordan, Luke Shulenburger, and Lucas K. Wagner J. Chem. Phys. 154, 170401 (2021) Read the article → Bursting the bubble: A molecular understanding of surfactant-water interfaces  Christopher P. Baryiames, Paul Garrett, and Carlos R. Baiz J. Chem. Phys. 154, 170901 (2021) Read the article → Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems        Mariana Rossi J. Chem. Phys. 154, 170902 (2021) Read the article → Characterizing polymer structure with small-angle neutron scattering: A Tutorial    Yuan Wei, and Michael J. A. Hore Journal of Applied Physics 129, 171101 (2021) Read the article → Extended magnesium and calcium force field parameters for accurate ion–nucleic acid interactions in biomolecular simulations    Sergio Cruz-León, Kara K. Grotz, and Nadine Schwierz J. Chem. Phys. 154, 171102 (2021) Read the article → Many-particle based evaluations for maximum current output from bimodal electron emitter arrays  D. Guo, W. Milestone, and R. P. Joshi Journal of Applied Physics 129, 173301 (2021) Read the article → Microscopic electroelastic modeling of a spin transition with symmetry breaking  Ahmed Slimani, and Kamel Boukheddaden Journal of Applied Physics 129, 173901 (2021) Read the article → Interplay between magnetic moment and magnetocrystalline anisotropy in tetragonally distorted galfenol films  R. C. de Oliveira, V. Z. C. Paes, D. H. Mosca, and J. Varalda Journal of Applied Physics 129, 173902 (2021) Read the article → First-principles study of the composition, cation arrangement, and local structure in high-performance Bi(Me3+)O3–PbTiO3 (Me3+ = Ga, Sc, In) ferroelectric solid solutions  Suhas Yadav, and Ilya Grinberg Journal of Applied Physics 129, 174101 (2021) Read the article → Perturbation theory made efficient and effective for predictions of ionization potential and electron affinity  Neil Qiang Su, and Xin Xu J. Chem. Phys. 154, 174101 (2021) Read the article → Shadow Hamiltonian in classical NVE molecular dynamics simulations involving Coulomb interactions  K. D. Hammonds, and D. M. Heyes J. Chem. Phys. 154, 174102 (2021) Read the article → On the quantum and classical control of laser-driven isomerization in the Wigner representation  Jens Petersen, Richard Einsele, and Roland Mitrić J. Chem. Phys. 154, 174103 (2021) Read the article → Nuclear quantum effects in thermal conductivity from centroid molecular dynamics  Benjamin J. Sutherland, William H. D. Moore, and David E. Manolopoulos J. Chem. Phys. 154, 174104 (2021) Read the article → Three-state harmonic models for photoinduced charge transfer  Dominikus Brian, Zengkui Liu, Barry D. Dunietz, Eitan Geva, and Xiang Sun J. Chem. Phys. 154, 174105 (2021) Read the article → Comments on the validity of the non-stationary generalized Langevin equation as a coarse-grained evolution equation for microscopic stochastic dynamics  Fabian Glatzel, and Tanja Schilling J. Chem. Phys. 154, 174107 (2021) Read the article → Multi-replica biased sampling for photoswitchable π-conjugated polymers  Mariagrazia Fortino, Concetta Cozza, Massimiliano Bonomi, and Adriana Pietropaolo J. Chem. Phys. 154, 174108 (2021) Read the article → Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites  Daniel Schwalbe-Koda, and Rafael Gómez-Bombarelli J. Chem. Phys. 154, 174109 (2021) Read the article → Ab initio random structure searching for battery cathode materials  Ziheng Lu, Bonan Zhu, Benjamin W. B. Shires, David O. Scanlon, and Chris J. Pickard J. Chem. Phys. 154, 174111 (2021) Read the article → Distinguishing different excitation pathways in two-dimensional terahertz-infrared-visible spectroscopy      Laura Vietze, Ellen H. G. Backus, Mischa Bonn, and Maksim Grechko J. Chem. Phys. 154, 174201 (2021) Read the article → Direct comparison of amplitude and geometric measures of spectral inhomogeneity using phase-cycled 2D-IR spectroscopy  Rong Duan, Joseph N. Mastron, Yin Song, and Kevin J. Kubarych J. Chem. Phys. 154, 174202 (2021) Read the article → Effect of B and O doping on the electronic structure and quantum capacitance of carbon nitride monolayers using first-principles calculations  Xiaojie Chen, Wenxian Xu, Jiaming Jin, Peixian Wang, Bin Song, and Pimo He Journal of Applied Physics 129, 174301 (2021) Read the article → Polarizability of atomic Pt, Pt+, and Pt−  Karl K. Irikura J. Chem. Phys. 154, 174302 (2021) Read the article → Tunable Schottky contact in the graphene/WSe2(1−x)O2x heterostructure by asymmetric O doping  Rui Zhang, Guoqiang Hao, Xiaojun Ye, Wenjing Zhang, and Hongbo Li Journal of Applied Physics 129, 174302 (2021) Read the article → Electronic growth of Pd(111) nanostructures on MoS2  Timothy E. Kidd, Skylar Scott, Sophie Roberts, Ryan Carlile, Pavel V. Lukashev, and Andrew J. Stollenwerk Journal of Applied Physics 129, 174303 (2021) Read the article → Photodissociation of [Ar–N2]+ induced by near-IR femtosecond laser fields by ion-trap time-of-flight mass spectrometry  Takahiro Suzuki, Reika Kanya, and Kaoru Yamanouchi J. Chem. Phys. 154, 174303 (2021) Read the article → Monodisperse patchy particle glass former  Susana Marín-Aguilar, Frank Smallenburg, Francesco Sciortino, and Giuseppe Foffi J. Chem. Phys. 154, 174501 (2021) Read the article → Analysis of two-level systems and mechanical loss in amorphous ZrO2-doped Ta2O5 by non-cage-breaking and cage-breaking transitions  Jun Jiang, Alec S. Mishkin, Kiran Prasai, Rui Zhang, Maher Yazback, Riccardo Bassiri, Martin M. Fejer, and Hai-Ping Cheng J. Chem. Phys. 154, 174502 (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. 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