Results 31 to 40 of about 11,211,103 (281)

Localized Active Space Pair-Density Functional Theory [PDF]

, 2021
Accurate quantum chemical methods for the prediction of spin-state energy gaps for strongly correlated systems are computationally expensive and scale poorly with the size of the system.
Matthew R., Hermes, Christopher J., Cramer, Riddhish, Pandharkar, Donald G., Truhlar, Laura, Gagliardi   +4 more
core   +2 more sources

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory [PDF]

, 2023
We present a quantum embedding method for ground and excited states of extended systems that uses multiconfiguration pair-density functional theory (MC-PDFT) with densities provided by periodic density matrix embedding theory (pDMET).
Matthew , Hermes, Abhishek, Mitra, Laura, Gagliardi   +2 more
core   +2 more sources

A Density Functional Theory for the Average Electron Energy [PDF]

, 2022
A formally exact density functional theory (DFT) determination of the average electron energy is presented. Our theory, which is based on a different accounting of energy functional terms, partially solves one well known downside of conventional Kohn ...
Stefano, Racioppi, Martin, Rahm, Per, Hyldgaard, Phalgun, Lolur   +3 more
core   +2 more sources

Pre-post electron transfer regioselectivity at glycine modified graphene electrode interface for voltammetric sensing applications

Journal of Electrochemical Science and Engineering, 2022
In the last few years, glycine (GL) showed good experimental evidence as an electron transfer (ET) mediator at the carbon (in particular graphene (GR)) interface. However, ET properties of GL modified GR interface are still not known completely.
Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, Bahaddurghatta Eshwaraswamy Kumara Swamy, Kaustubha Mohanty, Pravesh Dhiman   +4 more
doaj   +1 more source

Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective

Pharmaceuticals, 2022
The preclinical drug discovery stage often requires a large amount of costly and time-consuming experiments using huge sets of chemical compounds.
Ranita Pal, Shanti Gopal Patra, Pratim Kumar Chattaraj   +2 more
doaj   +1 more source

Quantifying energetic information in density functional theory [PDF]

, 2022
Energy and information are two fundamental concepts in physics and chemistry. In density functional theory (DFT), all information pertaining to stability, reactivity, and other properties is encompassed in the ground state electron density.
Shubin, Liu
core   +1 more source

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, Yousif Hussein Azeez, Hiwa Mohammad Qadr   +2 more
doaj   +1 more source

Linearized Pair-Density Functional Theory [PDF]

, 2023
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-SCF multireference method that has been successful at computing ground- and excited-state energies. However, MC-PDFT is a single-state method in which the final MC-PDFT energies do not
Matthew, Hennefarth, Matthew, Hermes, Donald, Truhlar, Laura, Gagliardi   +3 more
core   +2 more sources

Aromatic Clusters as Potential Hydrogen Storage Materials

Frontiers in Energy Research, 2021
The scientific community is engrossed in the thought of a probable solution to the future energy crisis keeping in mind a better environment-friendly alternative.
Ranita Pal, Pratim Kumar Chattaraj, Pratim Kumar Chattaraj   +2 more
doaj   +1 more source

Delocalization error: The greatest outstanding challenge in density‐functional theory

, 2022
Every day, density-functional theory (DFT) is routinely applied to computational modeling of molecules and materials with the expectation of high accuracy.
Bryenton, Kyle R, Adeleke, Adebayo A, Dale, Stephen G, Kyle R. Bryenton, Johnson, Erin R, Adebayo A. Adeleke, Stephen G. Dale, Erin R. Johnson   +7 more
core   +1 more source