Results 31 to 40 of about 22,644 (262)
International Journal of Photoenergy, 2013 We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ ...
Jesus Baldenebro-Lopez +4 more
doaj +1 more source
Recent Advances in Cartesian-Grid DFT in Atoms and Molecules
Frontiers in Chemistry, 2022 In the past several decades, density functional theory (DFT) has evolved as a leading player across a dazzling variety of fields, from organic chemistry to condensed matter physics.
Sangita Majumdar, Amlan K. Roy
doaj +1 more source
Extending conceptual DFT to include additional variables: oriented external electric field
Physical Chemistry Chemical Physics, 2021 The extension of theE=E[N,v] functional for exploring chemical reactivity in a conceptual DFT context to include external electric fields is discussed.
Tom Clarys +3 more
openaire +3 more sources
Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for Organic Photovoltaics
International Journal of Photoenergy, 2009 We make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called CHIH-DFT, to calculate the molecular structure of 3,4-diphenyl-1,2,5-thiadiazole 1-oxide (TSO), as well to predict its infrared (IR), ultraviolet (
Daniel Glossman-Mitnik
doaj +1 more source
Restoring the structural status of keys through DFT phase space [PDF]
, 2017 One of the reasons for the widely felt influence of Schenker’s theory is his idea of long-range voice-leading structure. However, an implicit premise, that voice leading is necessarily a relationship between chords, leads Schenker to a reductive method ...
Yust, Jason
core +1 more source
Recovering superhydrophobicity in nanoscale and macroscale surface textures [PDF]
, 2019 Here, we investigate complete drying of hydrophobic cavities in order to elucidate its dependence on the size of confinement, its geometry, and the degree of hydrophobicity. Two complementary theoretical approaches are adopted: a macroscopic one based on
Dietrich, Siegfried +3 more
core +1 more source
Chemistry Central Journal, 2018 A variety of imine derivatives have been synthesized via Suzuki cross coupling of N-(4-bromophenyl)-1-(3-bromothiophen-2-yl)methanimine with various arylboronic acids in moderate to good yields (58–72%).
Komal Rizwan +11 more
doaj +1 more source
Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency [PDF]
, 2017 A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules.
Bing Zhang (129) +9 more
core +2 more sources
Linking entanglement and quantum phase transitions via density functional theory
, 2007 Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems.
D. A. Lidar +7 more
core +1 more source
Conceptual DFT and Excited States
, 2022 5.1 Introduction Conceptual density functional theory (DFT) [1-3], by its explicit dependence over the first Hohenberg-Kohn theorem [4], is a ground state theory. Therefore, the very purpose of this chapter may then seem out of scope of conceptual DFT. How can one include excited states in a ground state only representation? And for which aim?
Chermette, Henry +3 more
openaire +1 more source