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November 2021

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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)

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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)

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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)

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On the crystalline polyfluorene structure and optical spectra 

Martin Konôpka, and Peter Bokes

AIP Conference Proceedings 2411, 040007 (2021)

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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)

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Speciation analysis of iron in natural ochreous sediment by Mössbauer spectrometry 

Marcel B. Miglierini

AIP Conference Proceedings 2411, 050009 (2021)

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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)

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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)

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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)

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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)

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An algebraic approach of non-self-adjoint Hamiltonians in Krein spaces 

Hiroshi Inoue

J. Math. Phys. 62, 112101 (2021)

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All-carbon approach to inducing electrical and optical anisotropy in graphene       

Aleandro Antidormi, and Aron W. Cummings

AIP Advances 11, 115007 (2021)

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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)

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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)

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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)

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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)

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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)

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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)

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Trapping light in a Floquet topological photonic insulator by Floquet defect mode resonance   

Shirin Afzal, and Vien Van

APL Photonics 6, 116101 (2021)

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Computational spectroscopy of complex systems   

Thomas L. C. Jansen

J. Chem. Phys. 155, 170901 (2021)

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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)

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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)

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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)

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Semiclassical descriptions of rotational transitions in natural and shifted angles: Analysis of unexpected results 

Laurent Bonnet

J. Chem. Phys. 155, 174103 (2021)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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Classical electronic and molecular dynamics simulation for optical response of metal system   

Atsushi Yamada

J. Chem. Phys. 155, 174118 (2021)

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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)

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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)

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Constructing and representing exchange–correlation holes through artificial neural networks 

Etienne Cuierrier, Pierre-Olivier Roy, and Matthias Ernzerhof

J. Chem. Phys. 155, 174121 (2021)

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Adiabatic topological pumping in a semiconductor nanowire 

Zhi-Hai Liu, and H. Q. Xu

Journal of Applied Physics 130, 174301 (2021)

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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)

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Anatomy of π-hole bonds: Linear systems   

Steve Scheiner

J. Chem. Phys. 155, 174302 (2021)

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All-nitrogen spiropentadiene—N5+ 

Xiao Tian, Xiao-xu Bo, and Yi-hong Ding

J. Chem. Phys. 155, 174304 (2021)

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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)

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Bimetallic superalkali substitution in the CsPbBr3 perovskite: Pseudocubic phases and tunable bandgap 

Celina Sikorska, and Nicola Gaston

J. Chem. Phys. 155, 174307 (2021)

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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)

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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)

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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)

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In silico all-atom approach to thermodiffusion in dilute aqueous solutions 

Alejandro Diaz-Marquez, and Guillaume Stirnemann

J. Chem. Phys. 155, 174503 (2021)

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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)

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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)

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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)

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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)

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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)

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