Results 51 to 60 of about 297,991 (240)
, 2011 The surface reconstruction of SrTiO$_3$(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4$\times$1) and (5$\times$1) is controlled by adjusting the surface ...
Guo, Jiandong +6 more
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JDFTx: Software for joint density-functional theory
SoftwareX, 2017 Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science.
Ravishankar Sundararaman +5 more
doaj +1 more source
Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one
Journal of Spectroscopy, 2016 The theoretical and experimental vibrational frequencies of 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) were investigated. The experimental Laser-Raman spectrum (4000–100 cm−1) and FT-IR spectrum (4000–400 cm−1) of the newly synthesized compound ...
Yusuf Sert +4 more
doaj +1 more source
Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy
Computation, 2019 We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations.
E. San-Fabián, J. C. Sancho-García
doaj +1 more source
Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain
Data in Brief, 2022 The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis +3 more
doaj +1 more source
Insights from Systematic DFT Calculations on Superconductors
, 2021 We present three systematic approaches to use of Density Functional Theory (DFT) for interpretation and prediction of superconductivity in new or existing materials. These approaches do not require estimates of free parameters but utilize standard input values that significantly influence computational resolution of reciprocal space Fermi surfaces and ...
Mackinnon, Ian +2 more
openaire +5 more sources
Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory
Crystals, 2020 In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the
Pralok K. Samanta +2 more
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Molecules, 2022 The triflic-acid-promoted cyclization of 1-phenyl-3-(pyren-1-yl)-1H-pyrazole-4-carbaldehyde afforded a mixture of 9-phenyl-7,9-dihydropyreno (10,1-fg)indazole and 9-phenylpyreno(10,1-fg)indazole-7(9H)-one, readily separable by column chromatography. Both
Anna Wrona-Piotrowicz +2 more
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Progress in Time-Dependent Density-Functional Theory
, 2011 The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron charge density ...
Casida M. +6 more
core +2 more sources
Modelling defects in Ni–Al with EAM and DFT calculations [PDF]
Modelling and Simulation in Materials Science and Engineering, 2016 We present detailed comparisons between the results of embedded atom model (EAM) and density functional theory (DFT) calculations on defected Ni alloy systems. We find that the EAM interatomic potentials reproduce low-temperature structural properties in both the γ and ${{\gamma}^{\prime}}$ phases, and yield accurate atomic forces in bulk-like ...
Bianchini, F. +2 more
openaire +6 more sources