Results 51 to 60 of about 764,877 (372)
Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules
Mongolian Journal of Chemistry, 2023 Calculations using density functional theory (DFT) and Monte Carlo methods were performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole, benzotriazole, and benzimidazole to determine their corrosion inhibition efficiency.
Dyari Mustafa Mamand +2 more
doaj +1 more source
Density functional analysis: The theory of density-corrected DFT. [PDF]
Journal of Chemical Theory and Computation, 2019 Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems.
Stefan Vuckovic +4 more
semanticscholar +1 more source
How accurate are TD‐DFT excited‐state geometries compared to DFT ground‐state geometries?
Journal of Computational Chemistry, 2020 In this work, we take a different angle to the benchmarking of time‐dependent density functional theory (TD‐DFT) for the calculation of excited‐state geometries by extensively assessing how accurate such geometries are compared to ground‐state geometries
Jun Wang, B. Durbeej
semanticscholar +1 more source
, 2015 In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling representability questions ...
Casida, Mark E., Huix-Rotllant, Miquel
core +2 more sources
The Algebroid Structure of Double Field Theory [PDF]
, 2019 By doubling the target space of a canonical Courant algebroid and subsequently projecting down to a specific subbundle, we identify the data of double field theory (DFT) and hence define its algebroid structure.
Chatzistavrakidis, Athanasios +3 more
core +2 more sources
Non Mechanically Scanned DFTS [PDF]
Advances in Imaging, 2009 Non-mechanically scanned dispersive Fourier transform spectrometry (DFTS) is reported for dispersion-insensitive measurements of thermally-induced change in dispersive group delay; optical path scan lengths of 260 microns yield 0.5fs resolution for a dispersive optical sample.
D.F. Murphy, D.A. Flavin
openaire +1 more source
Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
Pharmaceutics, 2020 In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs ...
A. Mazurek +2 more
semanticscholar +1 more source
, 2015 We perform a critical assessment of the accuracy of DFT-based methods in predicting stable phases within the Co-Pt binary alloy. Statistical mechanical analysis applied to zero kelvin DFT predictions yields finite-temperature results that can be directly
Decolvenaere, Elizabeth +2 more
core +1 more source
First-principles investigation of transient current of molecular devices by using complex absorbing potential [PDF]
, 2013 Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a step-like pulse ...
Chen, J., Wang, J., Zhang, L.
core +2 more sources
Journal of Chemical Information and Modeling, 2020 Accurate prediction of NMR chemical shifts at affordable computational cost is very important for different types of structural assignments in experimental studies.
Peng Gao +4 more
semanticscholar +1 more source