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 How does the wind generate waves?  Although the question is a classical problem, the details of how wind transfers energy to waves at the ocean surface remain elusive. Nick Pizzo, Luc Deike, and Alex Ayet Physics Today 74, 38 (2021) Read the article → A new perspective on monomeric friction reduction in fast elongational flows of polystyrene melts and solutions  Manfred H. Wagner, and Esmaeil Narimissa Journal of Rheology 65, 1413 (2021) Read the article → In-situ TEM deformation of free-standing thin films and molecular dynamics simulations  Lucia Bajtošová, Rostislav Králík, Barbora Křivská, Jozef Veselý, Jan Fikar, and Miroslav Cieslar AIP Conference Proceedings 2411, 030002 (2021) Read the article → On the crystalline polyfluorene structure and optical spectra  Martin Konôpka, and Peter Bokes AIP Conference Proceedings 2411, 040007 (2021) Read the article → Energy resolved electrochemical impedance spectroscopy of furan-substitued thiazolo [5,4-d]thiazoles  Tomáš Váry, Zita Tokárová, and Vojtech Nádaždy AIP Conference Proceedings 2411, 040012 (2021) Read the article → Speciation analysis of iron in natural ochreous sediment by Mössbauer spectrometry  Marcel B. Miglierini AIP Conference Proceedings 2411, 050009 (2021) Read the article → Atomic scale friction properties of confined water layers  Tae Won Go, Dooho Lee, Woosuk Choi, and Jeong Young Park Journal of Vacuum Science & Technology A 39, 060803 (2021) Read the article → Surprising stability of polar (001) surfaces of the Mott insulator GdTiO3  Karthik Krishnaswamy, Anderson Janotti, Lars Bjaalie, and Chris G. Van de Walle Journal of Vacuum Science & Technology A 39, 063220 (2021) Read the article → Born's valence force-field model for diamond at terapascals: Validity and implications for the primary pressure scale    Qingyang Hu, and Ho-kwang Mao Matter and Radiation at Extremes 6, 068403 (2021) Read the article → Influence of thermal fluctuations on nanoscale free-surface flows: A many-body dissipative particle dynamics study  Chengxi Zhao, Jiayi Zhao, Ting Si, and Shuo Chen Physics of Fluids 33, 112004 (2021) Read the article → An algebraic approach of non-self-adjoint Hamiltonians in Krein spaces  Hiroshi Inoue J. Math. Phys. 62, 112101 (2021) Read the article → All-carbon approach to inducing electrical and optical anisotropy in graphene        Aleandro Antidormi, and Aron W. Cummings AIP Advances 11, 115007 (2021) Read the article → First-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV2    Yi Song, Yan Feng, Xinge Feng, Yongjun Cheng, Wenjun Sun, Xiaoqiang Pei, Meng Dong, Tianyou Feng, Yuntao Qiu, and Chengyao Wu AIP Advances 11, 115010 (2021) Read the article → Trends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of BiFeX3 (X = O, S, Se, and Te)      Heng Jin, and Bing Huang AIP Advances 11, 115108 (2021) Read the article → Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations    M. Atikur Rahman, Md. Majibul Haque Babu, Syeda Karimunnesa, and Md. Ibrahim Kholil AIP Advances 11, 115201 (2021) Read the article → Complex surrounding affections for kinetics properties of bio-molecules in two-dimensional free-energy model    Yue Zheng, Junjun Xu, and Ke Tang AIP Advances 11, 115210 (2021) Read the article → Evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory    Geoffrey Tse AIP Advances 11, 115211 (2021) Read the article → CO2 activation at atomically dispersed Si sites of N-doped graphenes: Insight into distinct electron mechanisms from first-principles calculations    Lei Fang, and Zexing Cao AIP Advances 11, 115302 (2021) Read the article → Trapping light in a Floquet topological photonic insulator by Floquet defect mode resonance    Shirin Afzal, and Vien Van APL Photonics 6, 116101 (2021) Read the article → Computational spectroscopy of complex systems    Thomas L. C. Jansen J. Chem. Phys. 155, 170901 (2021) Read the article → Electronic structure and estimation of Curie temperature in Ca2BIrO6 (B = Cr, Fe) double perovskites  Shalika Ram Bhandari, Santosh KC, Sarita Lawaju, Ram Kumar Thapa, Gopi Chandra Kaphle, and Madhav Prasad Ghimire Journal of Applied Physics 130, 173902 (2021) Read the article → Resonant multi-gap superconductivity at room temperature near a Lifshitz topological transition in sulfur hydrides  Maria Vittoria Mazziotti, Roberto Raimondi, Antonio Valletta, Gaetano Campi, and Antonio Bianconi Journal of Applied Physics 130, 173904 (2021) Read the article → Unitary coupled-cluster based self-consistent polarization propagator theory: A quadratic unitary coupled-cluster singles and doubles scheme  Junzi Liu, and Lan Cheng J. Chem. Phys. 155, 174102 (2021) Read the article → Semiclassical descriptions of rotational transitions in natural and shifted angles: Analysis of unexpected results  Laurent Bonnet J. Chem. Phys. 155, 174103 (2021) Read the article → Multi-state formulation of the frozen-density embedding quasi-diabatization approach  Patrick Eschenbach, Denis G. Artiukhin, and Johannes Neugebauer J. Chem. Phys. 155, 174104 (2021) Read the article → Intersystem crossing and internal conversion dynamics with GAIMS-TeraChem: Excited state relaxation in 2-cyclopentenone  Saikat Mukherjee, and Sergey A. Varganov J. Chem. Phys. 155, 174107 (2021) Read the article → Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions  Run R. Li, Marcus D. Liebenthal, and A. Eugene DePrince J. Chem. Phys. 155, 174110 (2021) Read the article → Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements    J. Grant Hill, and Robert A. Shaw J. Chem. Phys. 155, 174113 (2021) Read the article → High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction  Karthik Gururangan, J. Emiliano Deustua, Jun Shen, and Piotr Piecuch J. Chem. Phys. 155, 174114 (2021) Read the article → Conical intersection seams in spin–orbit coupled systems with an even number of electrons: A numerical study based on neural network fit surfaces  Yuchen Wang, and David R. Yarkony J. Chem. Phys. 155, 174115 (2021) Read the article → Entropy-based active learning of graph neural network surrogate models for materials properties  Johannes Allotey, Keith T. Butler, and Jeyan Thiyagalingam J. Chem. Phys. 155, 174116 (2021) Read the article → Classical electronic and molecular dynamics simulation for optical response of metal system    Atsushi Yamada J. Chem. Phys. 155, 174118 (2021) Read the article → Dynamics near a conical intersection—A diabolical compromise for the approximations of ab initio multiple spawning    Lea M. Ibele, and Basile F. E. Curchod J. Chem. Phys. 155, 174119 (2021) Read the article → Testing the quasicentroid molecular dynamics method on gas-phase ammonia  Christopher Haggard, Vijay Ganesh Sadhasivam, George Trenins, and Stuart C. Althorpe J. Chem. Phys. 155, 174120 (2021) Read the article → Constructing and representing exchange–correlation holes through artificial neural networks  Etienne Cuierrier, Pierre-Olivier Roy, and Matthias Ernzerhof J. Chem. Phys. 155, 174121 (2021) Read the article → Adiabatic topological pumping in a semiconductor nanowire  Zhi-Hai Liu, and H. Q. Xu Journal of Applied Physics 130, 174301 (2021) Read the article → Ultrafast stimulated resonance Raman signatures of lithium polysulfides for shuttling effect characterization: An ab initio study  Hao Ren, Zhengjie Wang, Sibei Guo, Wenyue Guo, Guangjun Tian, and Baoling Tian J. Chem. Phys. 155, 174301 (2021) Read the article → Anatomy of π-hole bonds: Linear systems    Steve Scheiner J. Chem. Phys. 155, 174302 (2021) Read the article → All-nitrogen spiropentadiene—N5+  Xiao Tian, Xiao-xu Bo, and Yi-hong Ding J. Chem. Phys. 155, 174304 (2021) Read the article → Structural and vibrational characterization of HCO+ and Rg–HCO+, Rg = {He, Ne, Ar, Kr, and Xe}  Jake A. Tan, Soon Teh, and Jer-Lai Kuo J. Chem. Phys. 155, 174306 (2021) Read the article → Bimetallic superalkali substitution in the CsPbBr3 perovskite: Pseudocubic phases and tunable bandgap  Celina Sikorska, and Nicola Gaston J. Chem. Phys. 155, 174307 (2021) Read the article → Spectroscopic study of the tunneling dynamics in N2-water observed in the O–D stretch region  R. Glorieux, C. Lauzin, A. J. Barclay, M. Herman, and N. Moazzen-Ahmadi J. Chem. Phys. 155, 174309 (2021) Read the article → Evidence of supercoolable nanoscale water clusters in an amorphous ionic liquid matrix  Florian Pabst, Jennifer Kraus, Sebastian Kloth, Elisa Steinrücken, Margarita Kruteva, Aurel Radulescu, Michael Vogel, and Thomas Blochowicz J. Chem. Phys. 155, 174501 (2021) Read the article → The relaxation behavior of supercooled and glassy imidacloprid  A. Mansuri, P. Münzner, T. Feuerbach, A. W. P. Vermeer, W. Hoheisel, R. Böhmer, M. Thommes, and C. Gainaru J. Chem. Phys. 155, 174502 (2021) Read the article → In silico all-atom approach to thermodiffusion in dilute aqueous solutions  Alejandro Diaz-Marquez, and Guillaume Stirnemann J. Chem. Phys. 155, 174503 (2021) Read the article → Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water  Leonardo Bruno Assis Oliveira, Tertius L. Fonseca, Benedito J. C. Cabral, Kaline Coutinho, and Sylvio Canuto J. Chem. Phys. 155, 174504 (2021) Read the article → Enhanced local viscosity around colloidal nanoparticles probed by equilibrium molecular dynamics simulations  Reza Rabani, Mohammad Hassan Saidi, Laurent Joly, Samy Merabia, and Ali Rajabpour J. Chem. Phys. 155, 174701 (2021) Read the article → Adsorption of CH4 on the Pt(111) surface: Random phase approximation compared to density functional theory    Christopher Sheldon, Joachim Paier, and Joachim Sauer J. Chem. Phys. 155, 174702 (2021) Read the article → The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study  Rita Maji, Julia Contreras-García, Nathalie Capron, Elena Degoli, and Eleonora Luppi J. Chem. Phys. 155, 174704 (2021) Read the article → Activation free energy gradient controls interfacial mobility gradient in thin polymer films  Wengang Zhang, Francis W. Starr, and Jack F. Douglas J. Chem. Phys. 155, 174901 (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.