Results 101 to 110 of about 655,640 (396)
ACS Omega, 2019 A methodological survey of density functional theory (DFT) methods for the prediction of UV–visible (vis)–near-infrared (NIR) spectra of phthalocyanines is reported.
A. Martynov +5 more
semanticscholar +1 more source
Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2018 In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and
Bhuvanendra Singh +3 more
doaj
Topological Phase Diagram of BiTeX–Graphene Hybrid Structures
Applied Sciences, 2019 Combining graphene with other novel layered materials is a possible way for engineering the band structure of charge carriers. Strong spin-orbit coupling in BiTeX compounds and the recent fabrication of a single layer of BiTeI points towards a feasible ...
Zoltán Tajkov +3 more
doaj +1 more source
Journal of Applied Surfaces and Interfaces, 2020 Aluminum (Al), one of the most comercially used metals is also susceptible to corrosion like iron and zinc when subjected to corrosive environments, either in the industries or during applications in general.
Abdullahi Muhammad Ayuba +2 more
doaj +1 more source
Green Chemistry Letters and Reviews, 2021 The anticorrosion potency of Sabic mild steel (MS) in 0.5 M H2SO4 solution was enhanced by three synthetic non-ionic surfactants (NI Surf.) containing pyridine and pyrimidine derivatives.
Metwally Abdallah +5 more
doaj +1 more source
Neural-network Density Functional Theory Based on Variational Energy Minimization [PDF]
Phys. Rev. Lett. 133, 076401 (2024)Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven supervised learning, making the developments of neural networks and DFT isolated from each other.
arxiv +1 more source
The Diamine Cation Is Not a Chemical Example Where Density Functional Theory Fails [PDF]
, 2018 In a recent communication, Weber and co-workers presented a surprising study on charge-localization effects in the N,N'-dimethylpiperazine (DMP+) diamine cation to provide a stringent test of density functional theory (DFT) methods.
Ali, Zulfikhar A. +2 more
core +3 more sources
DFT: A Theory Full of Holes? [PDF]
Annual Review of Physical Chemistry, 2015 This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the
Kieron Burke +2 more
openaire +5 more sources
Advanced Functional Materials, EarlyView.Copper sulfide based electrocatalysts for CO2 conversion are selective for production of formate as major product. Transformations under electrochemical conditions result in significant sulfur loss, and this study examines the nature of how persistent, residual sulfur (observed as surface SO42– species and S dissolved in the electrolyte) can sustain ...
Sasho Stojkovikj +8 more
wiley +1 more source
Projection-Based Wavefunction-in-DFT Embedding.
Accounts of Chemical Research, 2019 Complex chemical systems present challenges to electronic structure theory stemming from large system sizes, subtle interactions, coupled dynamical time scales, and electronically nonadiabatic effects. New methods are needed to perform reliable, rigorous,
Sebastian J. R. Lee +3 more
semanticscholar +1 more source