Anthracite coal-derived activated carbon as an effectiveness adsorbent for superior gas adsorption and CO2/N2 and CO2/CH4 selectivity: Experimental and DFT study

H Hamyali, F Nosratinia, A Rashidi… - Journal of Environmental …, 2022 - Elsevier
Here and in this research we synthesized and applied the anthracite coal derived activated
carbon as an appropriate adsorbent for uptaking CO 2, N 2 and CH 4. With alteration of …

Guiding Graphene Derivatization for the On‐Chip Multisensor Arrays: From the Synthesis to the Theoretical Background

MK Rabchinskii, VV Sysoev… - Advanced Materials …, 2022 - Wiley Online Library
Engineering the physics and chemistry of 2D materials is a key to unlock the potential of the
advanced e‐nose technologies limited by the current semiconductor technologies. Herein …

Machine Learning Determination of New Hammett's Constants for meta- and para-Substituted Benzoic Acid Derivatives Employing Quantum Chemical Atomic …

G Monteiro-de-Castro, JC Duarte… - The Journal of Organic …, 2023 - ACS Publications
Hammett's constants σ quantify the electron donor or electron acceptor power of a chemical
group bonded to an aromatic ring. Their experimental values have been successfully used …

Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of …

I Singh, AA El-Emam, SK Pathak, R Srivastava… - Molecular …, 2019 - Taylor & Francis
Detailed structural, electronic and spectroscopic study of 4-methylthiadiazole-5-carboxylic
acid, one of the simplest 1, 2, 3-thiadiazole derivatives has been performed using density …

Experimental and DFT studies on the effect of carbon nanoparticles on asphaltene precipitation and aggregation phenomena

FM Alemi, S Mohammadi, SAM Dehghani… - Chemical Engineering …, 2021 - Elsevier
In this study, a new class of carbon nanoparticles (CNPs) is synthesized for
inhibition/dispersion of asphaltene precipitation and aggregation in unstable crude oil. The …

Properties and molecular structure of carbon quantum dots derived from empty fruit bunch biochar using a facile microwave-assisted method for the detection of Cu2+ …

ASK Zaman, TL Tan, N Jamaludin, AR Sadrolhosseini… - Optical Materials, 2021 - Elsevier
Carbon quantum dots (CQD) have received considerable attention due to its advantageous
characteristics of highly fluorescent nature and good biocompatibility. In this study, CQD …

Spectroscopic behavior, FMO, NLO and NBO analysis of two novel aryl boronic acid derivatives: Experimental and theoretical insights

K Sharma, R Melavanki, SS Patil, R Kusanur… - Journal of Molecular …, 2019 - Elsevier
Here we report, experimental and theoretical determination of ground and excited state
dipole moments of aryl boronic acid derivatives, 2-Bromophenyl boronic acid (2BPBA) and 2 …

Deactivating Effect of Hydroxyl Radicals Reactivity by Sulfate and Sulfite Functional Groups in Aqueous Phase─ Atmospheric Implications for Small Organosulfur …

D Lai, T Schaefer, Y Zhang, YJ Li, S **ng… - ACS ES&T …, 2024 - ACS Publications
Aqueous-phase oxidation of organosulfur compounds initiated by• OH radicals could be an
important transformation pathway and can play a significant role in the atmospheric …

Investigation of the structural and optoelectronic characteristics in coumarin-based dye-sensitized solar cells, both in isolation and with TiO2 adsorption

SM Bouzzine, A Abdelaaziz, F Zaid, M Hamidi… - Computational Materials …, 2024 - Elsevier
In this study, six novel organic dyes derived from coumarin have been formulated by limiting
the rotation of bithiophene through the introduction of substituents, namely NCH 3, Si (CH 3) …

A comparative study on the solubility of CH3SH and H2S in imidazolium-based ionic liquids: A connectionist approach between free volume and thermodynamics

E Mazandarani, AH Jalili, B Adib, K Tahvildari - Separation and Purification …, 2025 - Elsevier
Sulfur contaminants in industrial gas streams, such as hydrogen sulfide and mercaptans,
must be eliminated due to safety and environmental considerations. Ionic liquids, as a new …