Results 41 to 50 of about 527,698 (329)
Getting excited: Challenges in quantum-classical studies of excitons in polymeric systems [PDF]
, 2016 A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ...
Bagheri, Behnaz +2 more
core +4 more sources
Electronic Structures and Reactivities of COVID-19 Drugs: A DFT Study
Acta Chimica Slovenica, 2022 These days, the world is facing the threat of pandemic Coronavirus Disease 2019 (COVID-19). Although a vaccine has been found to combat the pandemic, it is essential to find drugs for an effective treatment method against this disease as soon as possible.
Seyda Aydogdu, Arzu Hatipoglu
doaj +1 more source
About the Mulliken electronegativity in DFT [PDF]
Theoretical Chemistry Accounts, 2005 20 pages, 1 figure, 1 ...
PUTZ M. V, RUSSO, Nino, SICILIA, Emilia
openaire +4 more sources
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
Partition-DFT on the water dimer [PDF]
The Journal of Chemical Physics, 2017 As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium Cs-character to C2h-character as the distance between the two oxygen atoms of the dimer decreases below RO–O∼2.5 Å. For a range of RO–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique ...
Albeiro Restrepo +3 more
openaire +3 more sources
Low‐Activation Compositionally Complex Alloys for Advanced Nuclear Applications—A Review
Advanced Engineering Materials, EarlyView.Low‐activation compositionally complex alloys (LACCAs) are advanced metallic materials primarily composed of low‐activation elements, offering advantages such as rapid compliance with operational standards and safe recyclability. This review highlights their potential for extreme high‐temperature irradiation environments as structural materials for ...
Yangfan Wang +8 more
wiley +1 more source
Cogent Engineering, 2018 Various experimental and theoretical methods have been employed to study the effectiveness of two pyrazoline derivatives namely, 2-(4-(5-(p-tolyl)-4,5-dihydro-1H-pyrazol-3-yl)phenoxy)acetic acid (P1) and 2-(4-(5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3 ...
Hassane Lgaz +5 more
doaj +1 more source
Quantifying Density Errors in DFT [PDF]
The Journal of Physical Chemistry Letters, 2018 We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a universal relevant measure of density errors. For the self-consistent density of any Kohn-Sham calculation with an approximate functional, the theory of density-corrected ...
Eunji Sim, Suhwan Song, Kieron Burke
openaire +4 more sources
Advanced Engineering Materials, EarlyView.The role of various alloying elements in face‐centered cubic aluminum on the barrier of a Shockley partial dislocation during its motion is presented. The study aims to understand how alloying atoms such as Mg, Si, and Zr affect the energy landscape for dislocation motion, thus influencing the solid solution hardening and softening in aluminum, which ...
Inna Plyushchay +3 more
wiley +1 more source
Nanomaterials, 2023 Titania-based materials are abundant in technological applications, as well as everyday products; however, many of its structure–property relationships are still unclear.
Beata Taudul +2 more
doaj +1 more source