|
Publication Type
|
Title
|
Journal Name
|
Impact Factor
|
Year of Publication
|
| International Publications with impact factor (less than 2.0) / JCR / SJR |
DFT Study of the Possible Reaction Path for Radical Promoted Esterification Mechanism of Free Fatty Acids of Soapnut Oil for the Production of Biodiesel. |
Letters in Organic Chemistry |
0.000 |
2022 |
| International Publications with impact factor (2.0 and above) |
Benchmark DFT approach for the calculation of bond dissociation energies of the M-O2 bond: a key step in water splitting reactions. |
ACS Omega |
3.512 |
2022 |
| International Publications with impact factor (2.0 and above) |
Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications |
J. Mol. Model. |
2.172 |
2022 |
| International Publications with impact factor (2.0 and above) |
. Impact of even number of alkaline earth metal doping on the NLO responseof C20 nanocluster; a DFT outcome |
Computational and Theoretical Chemistry. |
1.403 |
2021 |
| International Publications with impact factor (less than 2.0) / JCR / SJR |
Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study |
Computational and Theoretical Chemistry |
1.403 |
2021 |
| International Publications with impact factor (2.0 and above) |
N-Arylation of Protected and Unprotected 5-bromo 2-amino Benzoimidazole as Organic Material: Non-linear Optical (NLO) Properties and Structural Feature Determination through Computational Approach. |
Molecules |
4.927 |
2021 |
| International Publications with impact factor (2.0 and above) |
Synergic effect of pore size engineering and applied electric field on the controlled permeation of alkali metal atoms and ions across pristine and defected h-BN sheet |
New Journal of Chemistry |
3.201 |
2020 |
| International Publications with impact factor (2.0 and above) |
Theoretical investigation on radical anion promoted electrocyclization in photochromes |
Journal of molecular graphics and modelling |
2.900 |
2020 |
| International Publications with impact factor (2.0 and above) |
Benchmark approach in search of cost-effective and accurate density functional for homolytic cleavage of C-Mg bond of Grignard reagent. |
Journal of Quantum Chemistry |
2.263 |
2020 |
| International Publications with impact factor (2.0 and above) |
Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study. |
Physica E: Low-dimensional Systems and Nanostructures |
3.176 |
2020 |
| International Publications with impact factor (2.0 and above) |
Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response |
New Journal of Chemistry |
3.201 |
2019 |
| International Publications with impact factor (2.0 and above) |
Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study |
Applied Surface Science |
7.392 |
2019 |
| International Publications with impact factor (less than 2.0) / JCR / SJR |
Accurate theoretical method for homolytic cleavage of C-Sn bond: A benchmark approach |
Computational and Theoretical Chemistry |
1.443 |
2018 |
| International Publications with impact factor (less than 2.0) / JCR / SJR |
Synthesis and Structural Properties of N-(2-bromo-4-nitrophenyl)-3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide: A Comparative Experimental and Quantum Chemical Study |
Journal of the Chemical Society of Pakistan |
0.280 |
2017 |
| International Publications with impact factor (2.0 and above) |
Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspective. |
Phys. Scr. |
3.081 |
2023 |
| International Publications with impact factor (2.0 and above) |
Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex. |
Journal of Inorganic and Organometallic Polymers and Materials. |
3.518 |
2023 |
| International Publications with impact factor (2.0 and above) |
Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications |
Optik |
2.443 |
2023 |
| International Publications with impact factor (2.0 and above) |
Synthesis of pyridine and furan based arylated ketones through palladium catalyst with DFT study of their static and frequency dependent NLO response.Synthesis of pyridine and furan based arylated ketones through palladium catalyst with DFT study of their static and frequency dependent NLO response. |
Inorganic Chemistry Communications |
3.430 |
2023 |
| International Publications with impact factor (2.0 and above) |
First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes |
Chemical Physics |
2.348 |
2023 |
| International Publications with impact factor (less than 2.0) / JCR / SJR |
Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug |
Computational and Theoretical Chemistry. |
1.605 |
2023 |
| International Publications with impact factor (2.0 and above) |
Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome |
Materials Science in Semiconductor Processing |
3.927 |
2022 |
| International Publications with impact factor (2.0 and above) |
DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications. |
Materials Science in Semiconductor Processing |
2022.000 |
2022 |
| International Publications with impact factor (2.0 and above) |
Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6 |
Surfaces and Interfaces |
4.837 |
2022 |
| International Publications with impact factor (2.0 and above) |
Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane |
Journal of Molecular Graphics and Modelling |
2.518 |
2022 |
| International Publications with impact factor (2.0 and above) |
Schiff Bases Derived from 2-Amino-6-methylbenzothiazole,2-Amino-5-chloropyridine and 4-Chlorobenzaldehyde:Structure, Computational Studies and Evaluation of biological activity |
ChemistrySelect |
2.518 |
2022 |
| International Publications with impact factor (2.0 and above) |
NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes |
Optik |
2.443 |
2022 |
| International Publications with impact factor (2.0 and above) |
Synthesis, structural properties and potent bioactivities supported by molecular docking and DFT studies of new hydrazones derived from 5-chloroisatin and 2-thiophenecarboxaldehyde |
Journal of Molecular Structure |
3.196 |
2021 |
| International Publications with impact factor (2.0 and above) |
Facile synthesis of 4-aryl-N-(5-methyl-1H-pyrazol-3-yl)benzamides via Suzuki Miyaura reaction: antibacterial activity against clinically isolated NDM-1-positive bacteria and their Docking Studies |
Arabian Journal of Chemistry |
6.212 |
2021 |
| International Publications with impact factor (2.0 and above) |
Theoretical investigation of halides encapsulated Na@B40 nanocages for potential applications as anodes for sodium ion batteries. |
Materials Science in Semiconductor Processing. |
3.085 |
2021 |
| International Publications with impact factor (2.0 and above) |
Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials. |
Journal of Physics and Chemistry of Solids |
3.442 |
2021 |
| International Publications with impact factor (2.0 and above) |
Storage and permeation of hydrogen molecule, atom and ions (H+ and H−) through silicon carbide nanotube; a DFT approach. |
International Journal of Hydrogen Energy. |
7.139 |
2021 |
| International Publications with impact factor (2.0 and above) |
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications. |
Journal of Molecular Graphics and Modelling |
2.900 |
2021 |
| International Publications with impact factor (less than 2.0) / JCR / SJR |
First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface |
Computational and Theoretical Chemistry. |
1.605 |
2021 |
| International Publications with impact factor (2.0 and above) |
Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface; a DFT study |
Optik |
2.443 |
2020 |
| International Publications with impact factor (2.0 and above) |
Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C20 fullerene |
Journal of Molecular Liquids |
6.633 |
2020 |
| International Publications with impact factor (2.0 and above) |
Theoretical Study on novel superalkali doped graphdiyne complexes: unique approach for the enhancement of electronic and nonlinear optical response |
Journal of molecular graphics and modelling |
1.754 |
2020 |
| International Publications with impact factor (2.0 and above) |
. Structural, spectroscopic and nonlinear optical properties of sulfonamide derivatives; experimental and theoretical study |
Journal of Molecular structure |
2.011 |
2020 |
| International Publications with impact factor (2.0 and above) |
Design of Novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response |
Optik |
2.443 |
2023 |
| International Publications with impact factor (2.0 and above) |
Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages Sulfonamide |
Materials Chemistry and Physics |
2.781 |
2020 |
| International Publications with impact factor (2.0 and above) |
Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response. |
Optics & Laser Technology |
3.319 |
2020 |
| International Publications with impact factor (2.0 and above) |
Selective Arylation of 2-Bromo-4-chlorophenyl-2-bromobutanoate via a Pd-CatalyzedSuzukiCross-CouplingReactionandIts Electronic and Non-Linear Optical (NLO) Properties via DFT Studies. |
Molecules |
4.927 |
2020 |
| International Publications with impact factor (2.0 and above) |
. Doping superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stale and high-performance nonlinear optical materials |
Optics and Laser Technology |
3.319 |
2019 |
| International Publications with impact factor (2.0 and above) |
Halides encapsulation in aluminum/boron phosphide nanoclusters: An effective strategy for high cell voltage in Na-ion battery. |
Materials Science in Semiconductor Processing |
2.593 |
2019 |
| International Publications with impact factor (2.0 and above) |
Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy |
Journal of Molecular Modeling |
2.172 |
2019 |
| International Publications with impact factor (less than 2.0) / JCR / SJR |
Detailed Mechanistic Study of Radical Mediated Chemoselective Phosphination of Aryl Halide |
Chemistry Select |
1.505 |
2018 |
| International Publications with impact factor (2.0 and above) |
Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study |
Journal of Molecular Modeling |
2.172 |
2018 |
| International Publications with impact factor (2.0 and above) |
"DFT study of acceleration of Electrocyclization in Photochromes under Radical Cationic Conditions: Comparison with Recent Experimental Data |
Tetrahedron |
2.645 |
2017 |
| International Publications with impact factor (2.0 and above) |
"Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study |
Journal of Molecular Structure |
3.841 |
2017 |