Results 1 to 10 of about 596,267 (361)

Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Data Set. [PDF]

J Chem Theory Comput
Hughes WB, Popescu MV, Paton RS.
europepmc   +1 more source

Density Functional Theory Study of the Behavior of Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers for 5-Fluorouracil Anticancer Drug in Water

, 2017
Tahereh Sadat Nasiri Moghaddam, Farrokh Roya Nikmaram, Roya Ahmadi   +2 more
openalex   +2 more sources

Enhanced Photodetectivity and responsivity of Bi-S films for visible light photodetectors: an experimental and density functional theory study. [PDF]

RSC Adv
Mahapatra L, Kar D, Mohanty B, Kumar PC, Alagarasan D, Sripan C, Swain R, Kumar J, Brahma S, Naik R.   +9 more
europepmc   +1 more source

Properties of Bisdiazo Compounds and Their Derived Carbenes via Density Functional Theory. [PDF]

Chemphyschem
Liu X, Moloney MG.
europepmc   +1 more source

Predicting Structures and Properties of Transition Metal Dichalcogenide Alloys Using Density Functional Theory

, 2016
Lucas Bruzgulis
openalex   +2 more sources

Multistate Density Functional Theory: Theory, Methods, and Applications. [PDF]

Wiley Interdiscip Rev Comput Mol Sci
Lu Y, Gao J.
europepmc   +1 more source

Support of the Third Summer School and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory, Electronic Excited States, and Excited State Dynamics

USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB), Christine Isborn, Univ. of California, Merced, CA (United States)   +2 more
openalex   +2 more sources

Density Functional Theory Investigations of Zeolite and Intermetallic Alloy Active Site Structures for Kinetics of Heterogeneous Catalysis

, 2019
Brandon C. Bukowski
openalex   +1 more source

Multiscale Modeling of Quantum Dot Solar Cells: Integration of Density Functional Theory, SCAPS, Lambert W Analysis, and Machine Learning. [PDF]

ACS Omega
Yahyaoui N.
europepmc   +1 more source

Hybrid Diagonal Approximation in Time-Dependent Auxiliary Density Functional Theory. [PDF]

J Comput Chem
Pérez-Becerra KO, Pedroza-Montero JN, Pederson MR, Hernández-Segura LI, Köster AM.   +4 more
europepmc   +1 more source