Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots

NH3 capture and detection by metal-decorated germanene: a DFT study

(2022) Akari Narayama Sosa et al.   JOURNAL OF MATERIALS SCIENCE

Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations

(2022) Kun Wei et al.   JOURNAL OF MOLECULAR STRUCTURE

Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

(2022) Hitler Louis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Antibacterial potential of N-(2-furylmethylidene)-1, 3, 4-thiadiazole-2-amine: Experimental and theoretical investigations

(2022) Izuagbe G. Osigbemhe et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

A review on recent advancements on removal of harmful metal/metal ions using graphene oxide: Experimental and theoretical approaches

(2022) Nidhi Deshwal et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound

(2022) Mohsen Doust Mohammadi et al.   Computational and Theoretical Chemistry

Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction

(2022) Hitler Louis et al.   Scientific Reports

DFT investigation for the adsorption of acrolein onto the surface of pristine and doped C70: NBO and QTAIM analyses

(2022) Mustafa M. Kadhim et al.   Computational and Theoretical Chemistry

The Adsorption and Sensing Performances of Ir-modified MoS2 Monolayer toward SF6 Decomposition Products: A DFT Study

(2021) Hongcheng Liu et al.   Nanomaterials

DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes

(2021) Tabish Jadoon et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

In Silico Designing of Mg12O12 Nanoclusters with a Late Transition Metal for NO2 Adsorption: An Efficient Approach toward the Development of NO2 Sensing Materials

(2021) Shahid Hussain et al.   ACS Omega

Graphene and carbon nanotubes interfaced electrochemical nanobiosensors for the detection of SARS-CoV-2 (COVID-19) and other respiratory viral infections: A review

(2021) Emine Nur Özmen et al.   Materials Science & Engineering C-Materials for Biological Applications

Feasibility of pristine, Al-doped and Ga-doped Boron Nitride nanotubes for detecting SF4 gas: A DFT, NBO and QTAIM investigation

(2020) Ebrahim Nemati-Kande et al.   APPLIED SURFACE SCIENCE

A DFT study on the sulfanilamide interaction with graphyne-like boron nitride nanosheet

(2020) Zahra Rahmani et al.   Journal of Sulfur Chemistry

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study

(2020) Shahid Hussain et al.   ACS Omega

The computational quantum mechanical study of sulfamide drug adsorption onto X12Y12 fullerene-like nanocages: detailed DFT and QTAIM investigations

(2020) Rahman Padash et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

NH3, PH3 and AsH3 adsorption on alkaline earth metal (Be-Sr) doped graphenes: Insights from DFT calculations

(2020) Huijuan Luo et al.   APPLIED SURFACE SCIENCE

DFT study of gas adsorption and sensing based on noble metal (Ag, Au and Pt) functionalized boron selenide nanosheets

(2020) Yuanyuan Yu et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

High yield synthesis of graphene quantum dots from biomass waste as a highly selective probe for Fe3+ sensing

(2020) Aumber Abbas et al.   Scientific Reports

A DFT and QTAIM study of the adsorption of organic molecules over the copper-doped coronene and circumcoronene

(2018) Michal Malček et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

What is NBO analysis and how is it useful?

(2016) F. Weinhold et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Understanding density functional theory (DFT) and completing it in practice

(2014) Diola Bagayoko   AIP Advances

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pople Style Basis Sets for the Calculation of NMR Spin–Spin Coupling Constants: the 6-31G-J and 6-311G-J Basis Sets

(2011) Hanna Kjær et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

DFT/CC investigation of physical adsorption on a graphite (0001) surface

(2010) Miroslav Rubeš et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY