Results 11 to 20 of about 11,828,347 (311)

Real-Time Extension of TAO-DFT

Molecules, 2023
Thermally assisted occupation density functional theory (TAO-DFT) has been an efficient electronic structure method for studying the ground-state properties of large electronic systems with multi-reference character over the past few years.
Hung-Yi Tsai, Jeng-Da Chai
doaj   +2 more sources

Método DFT para produção de tomate em ambiente protegido DFT method for tomato production in uhheated greenhouse

Ciência e Agrotecnologia, 2007
Em ambiente protegido, os gastos com sementes de cultivares híbridas e fita gotejadora influenciam, acentuadamente, o custo de produção de tomate (Lycopersicon esculentum Mill.).
Paulo Cezar Rezende Fontes, José Márcio Oliveira Ribeiro, Gildo Heringer Silva   +2 more
doaj   +2 more sources

Removing the Deadwood from DFT/MRCI Wave Functions: The p-DFT/MRCI Method [PDF]

Journal of Chemical Theory and Computation, 2021
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large molecules. There exists, however, a large amount of superfluous configurations in a typical DFT/MRCI wave function. We show that this deadwood may be effectively removed using
Neville, Simon P., Schuurman, Michael S.
openaire   +3 more sources

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science [PDF]

, 2022
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners.
Ilaria, Ciofini, Giovanni, Vignale, Andrew, Teale, Thomas, Frauenheim, Matthias, Scheffler, Jianwei, Sun, Alberto, Vela, Alexei, Arbuznikov, Balint, Aradi, Elisa, Rebolini, Nikitas, Gidopoulous, Mathieu, Lewin, Pina, Romaniello, Henry, Chermette, Lucia, Reining, Adrienn, Ruzsinszky, Tomasz, Wesolowski, Eric, Cances, Neepa, Maitra, Emmanuel, Fromager, Frank, De Proft, Pascal, Pernot, Patrizia, Calaminici, Caludia, Draxl, Peter, Schwerdtfeger, Jiali, Gao, Anna, Krylov, Peter, Gill, John, Dobson, Paul, Geerlings, Sam, Trickey, Patricio, Fuentealba, Erin, Johnson, Martin, Kaupp, Pierre-Francois, Loos, Trygve , Helgaker, Paul, Ayers, Carsten, Ullrich, Simen, Kvaal, Emily, Carter, Andreas, Gorling, Andre, Laestadius, Evert Jan, Baerends, Oleg, Gritsenko, Robert , Jones, Andreas, Koster, Vincenzo, Barone, Katarzyna, Pernal, Andreas, Savin, Mel, Levy, Daniel, Crawford, Stefan , Grimme, Hans Jorgen, Jensen, Carlo, Adamo, David, Tozer, TIm, Gould, Pratim, Chattaraj, Shubin, Liu, John , Perdew, Erik, Tellgren, Leeor, Kronik, Paola, Gori-Giorgi, Piotr, Piecuch, Giulia, Galli, Frank, Neese, Viktor, Staroverov, Dennis, Salahub, Xin, Xu, Laura, Gagliardi, Weitao, Yang   +69 more
core   +2 more sources

Betanidin pK_a Prediction Using DFT Methods [PDF]

ACS Omega, 2020
Betalains can be used in food, drugs, and cosmetic industries and have shown their bioactive potential. These properties are strongly influenced by pH and other physicochemical conditions. The pK a values for the polyprotic Betanidin (Bd) molecule are unknown, and they are crucial to elucidate the oxidation mechanism in which its pigment is involved ...
Sergio A. Rodriguez, Maria T. Baumgartner   +1 more
openaire   +5 more sources

Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT [PDF]

, 2022
Workflows to predict chemical reaction networks based on density functional theory (DFT) are prone to systematic errors in reaction energy due to the extensive use of cheap DFT exchange–correlation functionals to limit computational cost.
Vegge, Tejs, Surajit Nandi (3368402), Busk, Jonas, Bhowmik, Arghya, Jonas, Busk, Arghya, Bhowmik, Arghya Bhowmik (1752193), Peter Bjørn, Jørgensen, Tejs, Vegge, Jørgensen, Peter Bjørn, Jonas Busk (4113745), Tejs Vegge (1262904), Nandi, Surajit, Surajit, Nandi, Peter Bjørn Jørgensen (11443321), Arghya Bhowmik, Surajit Nandi, Peter Bjørn Jørgensen, Jonas Busk, Tejs Vegge   +19 more
core   +1 more source

The DFT/MRCI method [PDF]

WIREs Computational Molecular Science, 2018
In the past two decades, the combined density functional theory and multireference configuration interaction (DFT/MRCI) method has developed from a powerful approach for computing spectral properties of singlet and triplet excited states of large molecules into a more general multireference method applicable to states of all spin multiplicities. In its
Christel M. Marian, Adrian Heil, Martin Kleinschmidt   +2 more
openaire   +1 more source

Constant inner potential DFT for modelling electrochemical systems under constant potential and bias [PDF]

, 2023
Electrochemical interfaces and reactions play a decisive role in \textit{e.g.} clean energy conversion but understanding their complex chemistry remains an outstanding challenge.
Tongwei, Wu, Marko, Melander, Karoliina, Honkala, Marko Melander, Karoliina Honkala, Tongwei Wu   +5 more
core   +2 more sources

Mechanisms of isomerization and oxidation in heated trilinolein by DFT method. [PDF]

RSC Adv, 2019
In order to investigate the molecular mechanisms of the heat-induced cis / trans isomerization and oxidative cleavage of trilinolein, a highly purified sample was heated at a range of temperatures (120, 140, 160, 180, 200, 220 °C) for 5 h.
Li C, Ma G, Yao Y, Liu W, Zhou H, Mu H, Wang S.   +6 more
europepmc   +4 more sources

DFT-inspired methods for quantum thermodynamics [PDF]

Scientific Reports, 2017
AbstractIn the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which allow to achieve increasing levels of accuracy, it is relatively simple to implement even for medium and ...
Herrera, M., Serra, R. M., D'Amico, Irene   +2 more
openaire   +5 more sources