Synthesis, characterization, density functional theory (DFT) calculation and antibacterial activities of five-coordinate complexes of some
DFT/TD-DFT calculations on the sensing mechanism of a dual response near-infrared fluorescent chemosensor for superoxide anion and hydrogen polysulfides: photoinduced electron transfer - RSC Advances (RSC Publishing)
Crystals | Free Full-Text | DFT Calculations and Mesophase Study of Coumarin Esters and Its Azoesters
First-principles DFT calculations of the electronic structure and optical properties of TlInGe2Se6, a prospective NLO material - ScienceDirect
DFT Calculation of CH4 Decompo [IMAGE] | EurekAlert! Science News Releases
STUDIES ON SYNTHESES, CRYSTAL STRUCTURES, DFT CALCULATION AND ANTI-BREAST-CANCER ACTIVITIES OF ARTEMINSIN-PURINE HYBRIDS | SpringerLink
Density functional theory calculations: A powerful tool to simulate and design high-performance energy storage and conversion materials - ScienceDirect
Chemistry-DFT - Materials Square
Cost-effective density functional theory (DFT) calculations of equilibrium isotopic fractionation in large organic molecules - Physical Chemistry Chemical Physics (RSC Publishing)
Density functional theory (DFT) calculations. a Relationship between... | Download Scientific Diagram
Density Functional Theory Calculation on the Structural, Electronic, and Optical Properties of Fluorene-Based Azo Compounds | ACS Omega
Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation | Nature Computational Science
Relativistic Four-Component DFT Calculations of Vibrational Frequencies | The Journal of Physical Chemistry A
dft calculation - List of Frontiers' open access articles
DFT calculation and probe of possible mechanism of phosphorus and... | Download Scientific Diagram
DFT calculation | Zhu Group at the Chinese University of Hong Kong, Shenzhen
DFT Calculations - Prof. Dr. U. Schatzschneider
Understanding structural and molecular properties of complexes of nucleobases and Au13 golden nanocluster by DFT calculations and DFT-MD simulation | Scientific Reports
Recent trends on density functional theory–assisted calculations of structures and properties of metal–organic frameworks and metal–organic frameworks-derived nanocarbons | Journal of Materials Research | Cambridge Core
Density functional theory (DFT) calculations for energy comparisons. (... | Download Scientific Diagram
DFTB: fast approximate DFT for molecules, 1D, 2D, & 3D, with GUI Software for Chemistry & Materials
