Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT [PDF]
, 2022 Excited-state absorption (ESA) spectra of π-conjugated compounds are frequently calculated by (quadratic response) time-dependent density functional theory, (QR) TD-DFT, often giving a reasonable representation of the experimental results despite the ...
Begoña Milián-Medina (1295832) +4 more
core +1 more source
DFT-calculated and experimental Raman and SERS spectra of melamine. [PDF]
, 2016 The Raman spectra calculated by DFT (black, 1000×) and corresponding bulk Raman (red) and SERS (blue) spectra of melamine. Spectra are normalized to the most intensive peaks and offset for clarification.
Yue Yao (421960) +5 more
core +1 more source
Synthesis of and theoretical research on some azine derivatives and investigation of their antimicrobial activities [PDF]
Journal of the Serbian Chemical SocietyThis study includes experimental, theoretical and antimicrobial investigations on 1-(diphenylmethylene)-2-(4-methoxybenzylidene)hydrazine (5), 1-(3,5-dimethoxybenzylidene)-2-(diphenylmethylene)hydrazine (6) and 1-(diphenylmethylene)- 2-(2,3,4 ...
Aytaç Sertan
doaj +1 more source
DFT-MF: Enhanced deepfake detection using mouth movement and transfer learning [PDF]
, 2022 DFT-MF: Enhanced deepfake detection using mouth movement and transfer ...
ST Jafar (19503787) +4 more
core
DFT-Based Quantitative Prediction of Regioselectivity: Cycloaddition of Nitrilimines to Methyl Propiolate [PDF]
, 2016 DFT-Based Quantitative Prediction of Regioselectivity: Cycloaddition of Nitrilimines to Methyl ...
Alessandro Ponti (1573573) +1 more
core +1 more source
DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials [PDF]
, 2023 Nanoporous materials such as metal–organic frameworks (MOFs) have been extensively studied for their potential for adsorption and separation applications. In this respect, grand canonical Monte Carlo (GCMC) simulations have become a well-established tool
Ruben Goeminne +7 more
core +1 more source
, 2012 Comment: 57 pages, to appear in the proceedings of the ECT* school on "Renormalization Group and Effective Field Theory Approaches to Many-Body Systems", Springer Lecture Notes in Physics; acknowledgment ...
openaire +2 more sources
EXAFS, DFT, light-induced nucleobase binding, and cytotoxicity of the photoactive complex cis-[Ru(bpy)2(CO)Cl]+ [PDF]
, 2010 The aqueous photochemistry of cis-[Ru(bpy)2(CO)Cl]+ (1) was investigated at 310 K and under visible light (white) irradiation by NMR and ESI-HR-MS. Complex 1 releases a Cl ligand, coordinates a solvent molecule, and forms the complex cis-[Ru(bpy)2(CO ...
Gianolio, Diego +21 more
core +1 more source
Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies [PDF]
Chemical Review and Letters, 2020 < p>In this research, the performance of single-walled carbon nanotube (SWCN) as a sensor and nanocarrier for procarbazine (PC) was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations.
Mohammad Reza Jalali Sarvestani +2 more
doaj +1 more source