Khurshid Ayub
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Engineering Computer Science
Khurshid Ayub's Degrees
- PhD Computer Science Stanford University
- Masters Electrical Engineering University of California, Berkeley
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(Suggest an Edit or Addition)Khurshid Ayub's Published Works
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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- DFT Study of Polyaniline NH3, CO2, and CO Gas Sensors: Comparison with Recent Experimental Data (2013) (171)
- A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages (2016) (127)
- Doping and Dedoping Processes of Polypyrrole: DFT Study with Hybrid Functionals (2014) (113)
- Theoretical insight of polypyrrole ammonia gas sensor (2013) (101)
- Ni adsorption on Al12P12 nano-cage: A DFT study (2016) (91)
- Enhancement in hydrogen molecule adsorption on B12N12 nano-cluster by decoration of nickel (2016) (89)
- Molecular and Electronic Structure Elucidation of Polypyrrole Gas Sensors (2015) (89)
- Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages (2016) (86)
- Designing Three‐dimensional (3D) Non‐Fullerene Small Molecule Acceptors with Efficient Photovoltaic Parameters (2018) (86)
- Enhanced electronic and non-linear optical properties of alkali metal (Li, Na, K) doped boron nitride nano-cages (2016) (82)
- Adsorption of thiophene on the surfaces of X 12 Y 12 (X = Al, B, and Y = N,P) nanoclusters; A DFT study (2017) (80)
- Density Functional Theory Study of Poly(o-phenylenediamine) Oligomers (2013) (80)
- O 3 and SO 2 sensing concept on extended surface of B 12 N 12 nanocages modified by Nickel decoration: A comprehensive DFT study (2017) (77)
- Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study (2019) (76)
- Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages (2017) (76)
- Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study (2020) (75)
- Design of liquid crystals with "de Vries-like" properties: frustration between SmA- and SmC-promoting elements. (2010) (74)
- Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study (2016) (73)
- Synthesis, Crystal Structures and Spectroscopic Properties of Triazine-Based Hydrazone Derivatives; A Comparative Experimental-Theoretical Study (2015) (71)
- The First ZnII‐Catalyzed Oxidative Amidation of Benzyl Alcohols with Amines under Solvent‐Free Conditions (2013) (70)
- Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells. (2020) (69)
- Nonlinear optical and electronic properties of Cr-, Ni-, and Ti- substituted C20 fullerenes: A quantum-chemical study (2018) (69)
- Remarkable nonlinear optical response of alkali metal doped aluminum phosphide and boron phosphide nanoclusters (2018) (67)
- Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine) (2019) (65)
- Enhancement in Photovoltaic Properties of N , N ‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells (2020) (64)
- Coordination of nickel atoms with Al12X12 (X = N, P) nanocages enhances H2 adsorption: A surface study by DFT (2016) (64)
- Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells (2019) (63)
- Cyclic versus straight chain oligofuran as sensor: A detailed DFT study. (2020) (60)
- Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazine. (2015) (59)
- Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol (2020) (57)
- Density functional theory and phytochemical study of Pistagremic acid. (2014) (56)
- Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response. (2020) (55)
- Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases. (2015) (55)
- Detailed surface study of adsorbed nickel on Al12N12 nano-cage (2016) (54)
- Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia (2019) (54)
- Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response (2020) (54)
- Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2 (2020) (53)
- Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages (2016) (52)
- Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials (2020) (52)
- High sensitivity of polypyrrole sensor for uric acid over urea, acetamide and sulfonamide: A density functional theory study (2018) (52)
- Adsorption properties of acetylene and ethylene molecules onto pristine and nickel-decorated Al12N12 nanoclusters (2017) (51)
- Density functional theory study of palladium cluster adsorption on a graphene support (2020) (50)
- Supported protic ionic liquid membrane based on 3-(trimethoxysilyl)propan-1-aminium acetate for the highly selective separation of CO2 (2017) (50)
- Theoretical study on design of novel superalkalis doped graphdiyne: A new donor–acceptor (D-π-A) strategy for enhancing NLO response (2019) (50)
- Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach (2018) (49)
- Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach. (2020) (48)
- Doping superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials (2019) (48)
- Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses (2020) (48)
- Designing indacenodithiophene based non-fullerene acceptors with a donor–acceptor combined bridge for organic solar cells (2019) (48)
- Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells (2020) (47)
- Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response (2019) (47)
- Fine Tuning the Optoelectronic Properties of Triphenylamine Based Donor Molecules for Organic Solar Cells (2017) (47)
- Transportation of hydrogen atom and molecule through X12Y12 nano-cages (2017) (46)
- Combined experimental and theoretical study of poly(aniline-co-pyrrole) oligomer (2015) (46)
- Density functional theory and phytochemical study of 8-hydroxyisodiospyrin (2015) (45)
- How can nickel decoration affect H2 adsorption on B12P12 nano-heterostructures? (2018) (45)
- Transition metal doping: a new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages (2018) (44)
- Calculation driven synthesis of an excellent dihydropyrene negative photochrome and its photochemical properties. (2011) (44)
- Development of fullerene free acceptors molecules for organic solar cells: A step way forward toward efficient organic solar cells (2019) (43)
- Exceptionally high NLO response and deep ultraviolet transparency of superalkali doped macrocyclic oligofuran rings (2020) (43)
- Design of donor–acceptor–donor (D–A–D) type small molecule donor materials with efficient photovoltaic parameters (2017) (41)
- Tuning opto-electronic properties of alkoxy-induced based electron acceptors in infrared region for high performance organic solar cells (2020) (40)
- A comprehensive DFT study on the sensing abilities of cyclic oligothiophenes (nCTs) (2019) (40)
- Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4) (2021) (38)
- An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases. (2016) (38)
- Extremely large nonlinear optical response and excellent electronic stability of true alkaline earthides based on hexaammine complexant (2020) (37)
- High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study. (2020) (37)
- Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells (2019) (36)
- High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study (2020) (36)
- Click one pot synthesis, spectral analyses, crystal structures, DFT studies and brine shrimp cytotoxicity assay of two newly synthesized 1,4,5-trisubstituted 1,2,3-triazoles (2016) (35)
- Substitutional doping of zirconium-, molybdenum-, ruthenium-, and palladium: An effective method to improve nonlinear optical and electronic property of C20 fullerene (2017) (35)
- Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency (2020) (34)
- DFT study of the therapeutic potential of phosphorene as a new drug-delivery system to treat cancer (2019) (32)
- Spirobifluorene based small molecules as an alternative to traditional fullerene acceptors for organic solar cells (2019) (32)
- Substituents effect on thermal electrocyclic reaction of dihydroazulene–vinylheptafulvene photoswitch: a DFT study to improve the photoswitch (2013) (32)
- Silver clusters tune up electronic properties of graphene nanoflakes: A comprehensive theoretical study (2020) (32)
- First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface (2020) (32)
- Direct observation of diffuse cone behavior in de Vries smectic-A and -C phases of organosiloxane mesogens. (2011) (32)
- An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes (2017) (32)
- Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C20 fullerene (2020) (32)
- Synthesis, structural studies and biological activities of three new 2-(pentadecylthio)-5-aryl-1,3,4-oxadiazoles (2017) (31)
- Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages (2020) (31)
- Comparative investigation of sensor application of polypyrrole for gaseous analytes (2019) (30)
- Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study (2020) (30)
- Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole‐ and Dithiophene‐Based Donor Materials for Organic Solar Cells (2018) (30)
- Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages (2020) (29)
- Synthesis, crystal structures, computational studies and antimicrobial activity of new designed bis((5-aryl-1,3,4-oxadiazol-2-yl)thio)alkanes (2018) (29)
- A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds (2017) (29)
- Suppressing the thermal metacyclophanediene to dihydropyrene isomerization: synthesis and rearrangement of 8,16-dicyano[2.2]metacyclophane-1,9-diene and evidence supporting the proposed biradicaloid mechanism. (2008) (28)
- Spectroscopic and density functional theory studies of 5,7,3',5'-tetrahydroxyflavanone from the leaves of Olea ferruginea. (2014) (28)
- Designing dithienonaphthalene based acceptor materials with promising photovoltaic parameters for organic solar cells (2019) (28)
- Copper-doped Al12N12 nano-cages: potential candidates for nonlinear optical materials (2017) (28)
- Palladium catalyzed synthesis and physical properties of indolo[2,3-b]quinoxalines. (2014) (27)
- Therapeutic potential of graphyne as a new drug-delivery system for daunorubicin to treat cancer: A DFT study (2021) (27)
- Change in the electronic and nonlinear optical properties of Fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals (2019) (26)
- Efficient Synthesis of Novel Pyridine-Based Derivatives via Suzuki Cross-Coupling Reaction of Commercially Available 5-Bromo-2-methylpyridin-3-amine: Quantum Mechanical Investigations and Biological Activities (2017) (26)
- Efficient Cu Decorated Inorganic B12P12 Nanoclusters for Sensing Toxic COCl2 Gas: A Detailed DFT Study (2020) (26)
- Remarkable second and third order nonlinear optical properties of organometallic C6Li6–M3O electrides (2020) (26)
- Binding affinity and permeation of X12Y12 nanoclusters for helium and neon (2017) (26)
- DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties (2021) (26)
- Synthesis, crystal structures, computational studies and α-amylase inhibition of three novel 1,3,4-oxadiazole derivatives (2020) (25)
- Copper complexes of bioactive ligands with superoxide dismutase activity. (2013) (25)
- Designing of non-fullerene 3D star-shaped acceptors for organic solar cells (2019) (25)
- DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties (2021) (25)
- Carbon nitride 2-D surface as a highly selective electrochemical sensor for V-series nerve agents (2020) (25)
- Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study (2021) (25)
- Novel acridine-based thiosemicarbazones as ‘turn-on' chemosensors for selective recognition of fluoride anion: a spectroscopic and theoretical study (2018) (24)
- Isatin-derived non-fullerene acceptors for efficient organic solar cells (2021) (24)
- Diffusion of alkali metal atoms (Li, Na, K) on aluminum nitride and boron nitride nanocages; a density functional theory study (2018) (24)
- 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 (2020) (24)
- Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses (2020) (23)
- Synthesis, structural properties, DFT studies, antimicrobial activities and DNA binding interactions of two newly synthesized organotin(IV) carboxylates (2019) (23)
- High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight (2021) (23)
- Antiradical, antimicrobial and enzyme inhibition evaluation of sulfonamide derived esters; synthesis, X-Ray analysis and DFT studies (2019) (23)
- The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosives (2020) (22)
- Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides (2017) (22)
- Design of liquid crystals with ‘de Vries-like’ properties: carbosilane-terminated 5-phenylpyrimidine mesogens suitable for chevron-free FLC formulations (2014) (22)
- DFT study of boron trichloride adsorption on the surface of Al12N12 nanocluster (2017) (22)
- A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake (2022) (22)
- Graphene-polyaniline composite as superior electrochemical sensor for detection of cyano explosives (2020) (22)
- Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study (2018) (22)
- Enhanced and Fast Face Recognition by Hashing Algorithm (2012) (22)
- Expanding the horizons of covalent organic frameworks to electrochemical sensors; A case study of CTF-FUM (2020) (22)
- Thiobiuret based Ni(II) and Co(III) complexes: Synthesis, molecular structures and DFT studies (2017) (21)
- DFT study of acceleration of electrocyclization in photochromes under radical cationic conditions: Comparison with recent experimental data (2017) (21)
- Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach (2021) (21)
- Synthesis biological screening and molecular docking studies of some tin (IV) Schiff base adducts. (2016) (21)
- Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study. (2020) (21)
- Isolation, spectroscopic and density functional theory studies of 7-(4-methoxyphenyl)-9H-furo[2,3-f]chromen-9-one: a new flavonoid from the bark of Millettia ovalifolia. (2015) (21)
- Spectral and electronic properties of π-conjugated oligomers and polymers of Poly (o-chloroaniline-co-o-toluidine) calculated with density functional theory (2015) (21)
- Spectroscopic and density functional theory studies of 7-hydroxy-3'-methoxyisoflavone: A new isoflavone from the seeds of Indigofera heterantha (Wall). (2015) (21)
- Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles (2014) (21)
- Tuning the Optoelectronic properties of Scaffolds by Using Variable Central Core Unit and their Photovoltaic Applications (2021) (20)
- Density functional theory study of geometric and electronic properties of full range of bimetallic AgnYm (n + m = 10) clusters (2017) (20)
- Synthesis, Density Functional Theory (DFT), Urease Inhibition and Antimicrobial Activities of 5-Aryl Thiophenes Bearing Sulphonylacetamide Moieties (2015) (20)
- Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study. (2020) (20)
- Halides encapsulation in aluminum/boron phosphide nanoclusters: An effective strategy for high cell voltage in Na-ion battery (2019) (20)
- Palladium(0) catalyzed Suzuki cross-coupling reaction of 2,5-dibromo-3-methylthiophene: selectivity, characterization, DFT studies and their biological evaluations (2018) (20)
- Synthesis and Properties of 5,7-Dihydropyrido[3,2-b:5,6-b′]diindoles (2015) (19)
- Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study (2019) (19)
- Nonlinear optical, IR and orbital properties of Ni doped MgO nanoclusters: A DFT investigation (2018) (19)
- Synthesis, Crystal Structure and Spectroscopic Properties of 1,2-Benzothiazine Derivatives: An Experimental and DFT Study (2015) (19)
- Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface: A DFT study (2020) (19)
- Theoretical investigation of superalkali clusters M2OCN and M2NCO (where M=Li, Na, K) as excess electron system with significant static and dynamic nonlinear optical response (2021) (19)
- Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study (2021) (18)
- Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations (2018) (18)
- One Pot Selective Arylation of 2-Bromo-5-Chloro Thiophene; Molecular Structure Investigation via Density Functional Theory (DFT), X-ray Analysis, and Their Biological Activities (2016) (18)
- Sensing of toxic Lewisite (L 1 , L 2 , and L 3 ) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis (2020) (18)
- Synthesis of Functionalized Indolizines by Lewis Acid‐Mediated Cyclocondensation of 3‐(Pyridin‐2‐yl)‐propiolates with Enones (2012) (18)
- Synthesis of 4-Trifluoromethylpyridines by [5+1] Cyclization of 3-Hydroxy-pent-4-yn-1-ones with Urea (2005) (18)
- Synthesis, in vitro potential and computational studies on 2-amino-1, 4-dihydropyrimidines as multitarget antibacterial ligands (2016) (18)
- DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties (2021) (18)
- DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications. (2021) (18)
- Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study. (2020) (18)
- Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome (2021) (17)
- Syntheses of dihydropyrene-cyclophanediene negative photochromes containing internal alkenyl and alkynyl groups and comparison of their photochemical and thermochemical properties. (2014) (17)
- Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies (2018) (17)
- First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical study (2021) (17)
- Superalkali-based alkalides Li3O@[12-crown-4]M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study (2022) (17)
- Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study (2017) (17)
- Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells (2021) (17)
- Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study (2021) (16)
- Permeability and storage ability of inorganic X12Y12 fullerenes for lithium atom and ion (2018) (16)
- Benchmark DFT studies on C–CN homolytic cleavage and screening the substitution effect on bond dissociation energy (2019) (15)
- Synthesis of novel metal complexes of 2-((phenyl (2-(4-sulfophenyl) hydrazono) methyl) diazenyl) benzoic acid formazan dyes: Characterization, antimicrobial and optical properties studies on leather (2019) (15)
- A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials (2021) (15)
- Pyrrole versus quinoline formation in the palladium catalyzed reaction of 2-alkynyl-3-bromothiophenes and 2-alkynyl-3-bromofurans with anilines. A combined experimental and computational study. (2012) (15)
- Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study (2021) (14)
- Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response (2021) (14)
- A new rosane-type diterpenoid from Stachys parviflora and its density functional theory studies (2015) (14)
- Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation (2018) (14)
- Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials (2021) (14)
- Theoretical investigation of halides encapsulated Na@B40 nanocages for potential applications as anodes for sodium ion batteries (2021) (14)
- Synthesis, quantum chemical, in vitro acetyl cholinesterase inhibition and molecular docking studies of four new coumarin based pyrazolylthiazole nuclei (2018) (14)
- Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach. (2022) (14)
- 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) (14)
- Zintl based superatom P7M2 (M=Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response (2021) (14)
- Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach (2017) (14)
- Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response. (2021) (14)
- Receptor‐Spacer‐Fluorophore Based Coumarin‐Thiosemicarbazones as Anion Chemosensors with “Turn on” Response: Spectroscopic and Computational (DFT) Studies (2018) (14)
- DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties (2022) (13)
- Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach. (2021) (13)
- Crystal structure, spectroscopic, electronic, luminescent and nonlinear optical properties of (S)-4-Amino-5-(1-hydroxy-ethyl)-2,4-dihydro-[1,2,4]triazole-3-thione: A combined experimental and DFT study (2017) (13)
- One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies. (2016) (13)
- Silver cluster doped graphyne (GY) with outstanding non-linear optical properties (2022) (13)
- Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis (2016) (13)
- Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation (2021) (13)
- Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome (2022) (13)
- A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability (2021) (13)
- Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole (2021) (13)
- Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices (2022) (12)
- First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-π-A configured optoelectronic materials for bulk heterojunction solar cells (2022) (12)
- Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials (2021) (12)
- First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C3N4 quantum dot (2022) (12)
- Rational design of naphthalimide based small molecules non-fullerene acceptors for organic solar cells (2020) (12)
- First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability (2021) (12)
- DFT investigation of adsorption of nitro-explosives over C2N surface: highly selective towards trinitro benzene (2022) (12)
- Density functional theory study of linear and non-linear optical properties of dihydroazulene-vinylheptafulvene photoswitches (2016) (11)
- Gas hydrates model for the mechanistic investigation of the Wittig reaction “on water” (2016) (11)
- Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcome (2021) (11)
- Computation Assisted Design and Prediction of Alkali-Metal-Centered B12N12 Nanoclusters for Efficient H2 Adsorption: New Hydrogen Storage Materials (2022) (11)
- Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties (2021) (11)
- Optimized nonlinear optical (NLO) response of silicon carbide nanosheet by alkali metals doping: a DFT insight (2022) (11)
- First principles calculations of the adsorption of fluorouracil and nitrosourea on CTF-0; organic frameworks as drug delivery systems for cancer treatment (2022) (11)
- Novel quinoxaline based chemosensors with selective dual mode of action: nucleophilic addition and host–guest type complex formation (2016) (11)
- Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials (2021) (11)
- Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene (2021) (11)
- Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response. (2021) (11)
- Carbon-Cobalt Nanostructures as an Efficient Adsorbent of Malachite Green (2018) (11)
- Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations (2021) (10)
- Facile synthesis, DNA binding, Urease inhibition, anti-oxidant, molecular docking and DFT studies of 3-(3-Bromo-phenyl)-1-(2-trifluoromethyl-phenyl)-propenone and 3-(3-Bromo-5 chloro-phenyl)-1-(2-trifluoromethyl-phenyl)-propenone (2021) (10)
- Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M' (M, M'=Li, Na, K). (2021) (10)
- Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents (2021) (10)
- Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach. (2020) (10)
- Permeation selectivity of alkali metal ions through crown ether based ion channels (2020) (10)
- Therapeutic potential of C2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: a theoretical study (2022) (10)
- A combined experimental and computational study of 2,2'-(diazene-1,2-diylbis(4,1-phenylene))bis(6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione): Synthesis, optical and nonlinear optical properties (2019) (10)
- Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia (2020) (10)
- Regio- and stereoselective functionalization of alkenes with emphasis on mechanistic insight and sustainability concerns (2021) (9)
- Isolation, spectroscopic and density functional theory of two withanolide glycosides (2019) (9)
- Mechanism of Zn(OTf)2 catalyzed hydroamination–hydrogenation of alkynes with amines: insight from theory (2017) (9)
- Face specific doping of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane with superalkalis and alkaline earth metals leads to enhanced static and dynamic NLO responses (2021) (9)
- Stable ion NMR and GIAO-DFT study of novel cations from 8,16-dicyano[2.2]metacyclophanedienes and from strategically substituted/benzannelated dihydropyrenes: charge-induced tropicity modulation and pi-switching. (2008) (9)
- Exploring the Interaction of Ionic Liquids with Al12N12 and Al12P12 Nanocages for Better Electrode-Electrolyte Materials in Super Capacitors (2021) (9)
- Accurate theoretical method for homolytic cleavage of C Sn bond: A benchmark approach (2018) (9)
- Stereochemical effect of covalent chemistry on the electronic structure and properties of the carbon allotropes and graphene surfaces (2015) (9)
- Theoretical mechanistic investigation of zinc(II) catalyzed oxidation of alcohols to aldehydes and esters (2016) (9)
- Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells (2022) (9)
- Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-π-acceptor (D-π-A) quantum dots (2022) (9)
- Synthesis, X-ray crystal structure and spin polarized DFT study of high spin Mn based metal-organic framework (2019) (8)
- Electronic structure of polythiophene gas sensors for chlorinated analytes (2020) (8)
- Hydrogen adsorption on Ge52−, Ge92− and Sn92− Zintl clusters: A DFT study (2021) (8)
- Enhancement in non-linear optical properties of Graphitic Carbon Nitride (C2N) by doping Superalkali (Li3O): A DFT Study (2022) (8)
- Influence of bi-alkali metals doping over Al12N12 nanocage on stability and optoelectronic properties: A DFT investigation (2021) (8)
- Role of Pyridine Nitrogen in Palladium-Catalyzed Imine Hydrolysis: A Case Study of (E)-1-(3-bromothiophen-2-yl)-N-(4-methylpyridin-2-yl)methanimine (2019) (8)
- Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6 (2022) (8)
- DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell (2022) (7)
- Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER) (2023) (7)
- Liquid crystals with axially chiral 3,3′-dinitro-2,2′,6,6′-tetramethylbiphenyl cores: the lateral shielding effect of bicyclo[2.2.2]octane-1-carboxylate terminal chains (2010) (7)
- Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for Alzheimer's disease (2015) (7)
- M@[12-crown-4] and M@[15-crown-5] where (M=Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response (2022) (7)
- Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study. (2022) (7)
- Theoretical and experimental investigation of CO2 capture through choline chloride based supported deep eutectic liquid membranes (2021) (7)
- A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials (2021) (7)
- Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives (2020) (7)
- DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes (2021) (7)
- Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2. (2020) (7)
- Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor (2022) (7)
- Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability (2021) (7)
- Towards thermally stable cyclophanediene-dihydropyrene photoswitches (2015) (7)
- Density functional theory study of structural, electronic and CO adsorption properties of anionic Scn− (n = 2–13) clusters (2019) (7)
- Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications (2022) (7)
- Benchmark study of bond dissociation energy of Si-X (X=F, Cl, Br, N, O, H and C) bond using density functional theory (DFT) (2017) (7)
- Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions (2016) (7)
- DFT study of OLi3 and MgF3 Doped Boron Nitride with Enhanced Nonlinear Optical Behavior (2021) (6)
- Mechanistic insight of TiCl4 catalyzed formal [3 + 3] cyclization of 1,3-bis(silyl enol ethers) with 1,3-dielectrophiles (2015) (6)
- Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells (2022) (6)
- Role of novel carbon-oxygen-bridged Z-shaped non-fullerene acceptors for high efficiency organic solar cells (2022) (6)
- Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study (2022) (6)
- Storage and permeation of hydrogen molecule, atom and ions (H+ and H−) through silicon carbide nanotube; a DFT approach (2021) (6)
- Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study (2022) (6)
- Enhanced non-linear optical response of calix[4]pyrrole complexant based earthides in the presence of oriented external electric field (2022) (6)
- Synthesis, Spectral Characterization and Fluorescent Assessment of 1,3,5-Triaryl-2-pyrazoline Derivatives: Experimental and Theoretical Studies (2016) (6)
- External stimulus controlled recombination of hydrogen in photochromic dithienylethene frustrated lewis pairs (2019) (6)
- Synthesis, characterization, antimicrobial, cytotoxic, DNA-interaction, molecular docking and DFT studies of novel di- and tri-organotin(IV) carboxylates using 3-(3-nitrophenyl)2-methylpropenoic acid (2021) (6)
- Nonfullerene Near-Infrared Sensitive Acceptors “Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core” for Organic Solar Cell Applications: In Silico Molecular Engineering (2022) (6)
- Tuning the optoelectronic properties of superalkali doped phosphorene. (2021) (6)
- Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitches. (2019) (5)
- Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation (2022) (5)
- The co-crystal of copper(II) phenanthroline chloride complex hydrate with p-aminobenzoic acid: structure, cytotoxicity, thermal analysis, and DFT calculation (2021) (5)
- Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach (2022) (5)
- DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties (2022) (5)
- Anticancer evaluation of a manganese complex on HeLa and MCF-7 cancer cells: design, deterministic solvothermal synthesis approach, Hirshfeld analysis, DNA binding, intracellular reactive oxygen species production, electrochemical characterization and density functional theory (2020) (5)
- Synthesis, characterization of flavone, isoflavone, and 2,3-dihydrobenzofuran-3-carboxylate and density functional theory studies (2015) (5)
- Mixed superalkalis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materials. (2022) (5)
- Spectroscopic and Density Functional Theory Studies of a New Rosane Type Diterpenoid from Stachys parviflora (2015) (5)
- Electrochemical sensing of heptazine graphitic C3N4 quantum dot for chemical warfare agents; a quantum chemical approach (2022) (5)
- Assessment of alkali and alkaline earth metals doped cubanes as high performance nonlinear optical materials by first-principles study (2022) (5)
- DFT Studies of Halogen Bonding Abilities of Nitrobenzene with Halogens and Chlorofluorocarbons (2013) (5)
- Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach (2022) (5)
- Surface functionalization of Si6Li6 cluster with superalkalis to achieve high nonlinear optical response: A DFT study (2022) (5)
- Remarkable enhancement in sensor ability of polyaniline upon composite formation with ZnO for industrial effluents. (2020) (5)
- Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight (2022) (4)
- Isolation, characterization and DFT studies of epoxy ring containing new withanolides from Withania coagulans Dunal. (2019) (4)
- Cu-doped phosphorene as highly efficient single atom catalyst for CO oxidation: A DFT study (2021) (4)
- Synergic effect of pore size engineering and an applied electric field on the controlled permeation of alkali metal atoms and ions across pristine and defect-containing h-BN sheets (2020) (4)
- Dihydroazulene-vinylheptafulvene based photoswitchable lewis pairs for tunable H2 activation (2019) (4)
- Density functional theory and surface reactivity study of bimetallic Ag n Y m (n+m = 10) clusters (2018) (4)
- Aromaticities of azines relative to benzene; a theoretical approach through the dimethyldihydropyrene probe (2014) (4)
- Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues (2015) (4)
- Designing dibenzosilole and methyl carbazole based donor materials with favourable photovoltaic parameters for bulk heterojunction organic solar cells (2018) (4)
- Aromaticity of azines through dyotropic double hydrogen transfer reaction (2014) (4)
- Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C2N Surface for Hydrogen Dissociation Reaction (2022) (4)
- Permeation of second row neutral elements through Al12P12 and B12P12 nanocages; a first-principles study. (2020) (4)
- Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O2 Bond: A Key Step in Water Splitting Reactions (2022) (4)
- Synthesis, structure, spectroscopic and DFT studies of zinc(II) and manganese(II) complexes of 2-pyridine carboxaldehyde-N-methyl-N-2-pyridyl hydrazone (2015) (4)
- Quantum chemical approach to study TIPSTAP derivatives with anticipated minimized crystal roughness for photovoltaic application with estimated PCE of over 20% (2022) (4)
- DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications (2022) (4)
- Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria (2015) (3)
- High drug carrying efficiency of boron-doped Triazine based COF toward anti-cancer tegafur; a theoretical perspective (2022) (3)
- Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study. (2021) (3)
- Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition (2022) (3)
- Experimental and Theoretical investigations on (E)-3-(4-ethoxyphenyl)-1-(2-(trifluoromethyl)phenyl)prop-2-en-1-one and (E)-3-(naphthalen-2-yl)-1-(2-(trifluoromethyl) phenyl)prop-2-en-1-one: DNA binding, Urease inhibition and Promising NLO response (2021) (3)
- Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites (2022) (3)
- First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction (2023) (3)
- Enhancement in the mechanical property of NBR/PVC nanocomposite by using sulfur and electron beam curing in the presence of Cloisite 30B nanoclay (2020) (3)
- Theoretical mechanistic investigation of zinc(II) catalyzed oxidative amidation of benzyl alcohols with amines (2016) (3)
- Theoretical investigation of double-cubed polycationic cluster (Sb7Se8Cl2)3+ for the storage of helium and neon (2022) (3)
- Benchmark study of structural and vibrational properties of scandium clusters (2017) (3)
- Synthesis, single-crystal X-ray diffraction, and in vitro biological evaluation of sodium, cobalt, and tin complexes of o-nitro-/o-methoxyphenylacetic acid: experimental and theoretical investigation (2020) (3)
- Alkaline Earth Metals Doped C2N With Enhanced Non-Linear Optical Properties (2022) (3)
- Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer’s Inhibitors (2023) (3)
- Transition metalides based on facially polarized all-cis-1,2,3,4,5,6-hexafluorocyclohexane - a new class of high performance second order nonlinear optical materials. (2023) (2)
- Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study (2021) (2)
- First examples of carbene-catalyzed allylation of benzaldehyde with allyltrichlorosilane (2015) (2)
- C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach (2021) (2)
- Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study (2019) (2)
- Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19 (2022) (2)
- REAL TIME FACE DETECTION (2012) (2)
- Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach (2021) (2)
- Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach (2020) (2)
- Density functional theory, molecular docking and bioassay studies on (S)-2-hydroxy-N-(2S,3S,4R,E)-1,3,4 trihydroxyicos-16-en-2-yl)tricosanamide (2019) (2)
- Theoretical insight into structural and electronic properties of cationic Scn+ (n=2-13): A benchmark study (2018) (2)
- Synthesis and characterization of immobilized 1-(1,3-diphenyl-5-hydroxy-1H-pyrazol-4-yl)ethanone on silica gel and its use for aqueous heavy metal removal (2019) (2)
- Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene (2022) (2)
- Shedding light on the second order nonlinear optical responses of commercially available acidic azo dyes for laser applications (2022) (2)
- Mechanochemical Transformation of CF 3 Group: Synthesis of Amides and Schiff Bases (2021) (2)
- Selective arylation of phenol proteted propygyl bromide via pd-catalysed Suzuki coupling reaction: synthesis, mechanistic studies by DFT calculations and Their Pharmacological Aspects" (2018) (2)
- Nonlinear optical response of 9,10-bis(phenylethynyl)anthracene mediated by electron donating and electron withdrawing substituents: A density functional theory approach (2022) (2)
- Corrigendum to “Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles” [J. Mol. Struct. 1072 (2014) 221–227] (2014) (2)
- Insighting the Inhibitory Potential of Novel Modafinil Drug Derivatives Against Estrogen Alpha (ERα) of Breast Cancer Through a Triple Hybrid Computational Methodology (2022) (2)
- Detailed Mechanistic Study of Radical Mediated Chemoselective Phosphination of Aryl Halide (2018) (2)
- Donor‐π‐Acceptor N ‐methyl‐4,5‐Diazacarbazole Based Ultra‐High Performance Organic Solar Cells: A DFT Study (2022) (2)
- Benchmark approach to search of cost‐effective and accurate density functional for homolytic cleavage of C─Mg bond of Grignard reagent (2020) (2)
- Density functional theory, molecular docking and in vivo muscle relaxant, sedative, and analgesic studies of indanone derivatives isolated from Heterophragma adenophyllum (2020) (2)
- Electronic structure of polypyrrole composited with a low percentage of graphene nanofiller. (2021) (2)
- Theoretical study of 36Adz based alkaline earthides M+(36Adz)M− (M+ = Li & Na; M− = Be, Mg & Ca) with remarkable nonlinear optical response (2)
- Synthesis of 2,6-disubstituted tetrahydroazulene derivatives (2012) (1)
- Correction to: Quantum chemical designing of novel fullerene‑free acceptor molecules for organic solar cell applications (2022) (1)
- Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway (2019) (1)
- DFT Study of the Possible Reaction Path for Radical Promoted Esterification Mechanism of Free Fatty Acids of Soapnut Oil for the Production of Biodiesel (2022) (1)
- Theoretical study of [36]adamanzane (36Adz) based alkalides with remarkable non-linear optical properties (2022) (1)
- Alkaline earthides based on 15-crown-5 ether with remarkable NLO response (2022) (1)
- Electrochemical Sensing Behavior of Graphdiyne Nanoflake Toward Uric Acid; A Quantum Chemical Approach (2021) (1)
- Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study (2022) (1)
- DFT study of super-halogen (Al7) doped graphitic carbon nitride (C2N) and its nonlinear optical properties (2022) (1)
- Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification. (2023) (1)
- Enhanced Non-Linear Optical Response of Alkali Metal-Doped Nitrogenated Holey Graphene (C2N) (2022) (1)
- A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3) (2022) (1)
- Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications (2022) (1)
- Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study (2022) (1)
- Palladium Catalyzed Synthesis and Physical Properties of Indolo[2,3‐b]quinoxalines. (2015) (1)
- Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ m ≤ 7) and copper-doped Aum–xCux clusters (2022) (1)
- Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study (2022) (1)
- Theoretical investigation of lithium-based clusters Lin (where n = 3, 5, 7) with remarkable electronic and frequency-dependent NLO properties (2022) (1)
- DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane (2022) (1)
- Synthesis of Functionalized Indolizines by Lewis Acid-Mediated Cyclocondensation of 3-(Pyridin-2-yl)-propiolates with Enones. (2012) (1)
- Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response (2022) (1)
- Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia (2022) (1)
- Theoretical investigation on radical anion promoted electrocyclization in photochromes. (2020) (1)
- Synthesis of functionalised fluorinated pyridine derivatives by site-selective Suzuki-Miyaura cross-coupling reactions of halogenated pyridines (2017) (1)
- Aromaticity of 15,16-dimethyldihydropyrene relative to benzene and strain energies of elusive (e)-fused bis-dimethyldihydropyrenes (2015) (1)
- Interaction of imidazolium based ionic liquid electrolytes with carbon nitride electrodes in supercapacitors; a step forward for understanding electrode–electrolyte interaction (2023) (1)
- Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis (2023) (0)
- Correction: Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation (2020) (0)
- Copper-doped Al12N12 nano-cages: potential candidates for nonlinear optical materials (2017) (0)
- Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior (2022) (0)
- Alkali metal (Na and Li) doped C18 nanocluster with boosted electronic and nonlinear optical properties (2022) (0)
- Tuning the Optoelectronic Properties of Superalkali (Li3o) Doped Phosphorene: A Dft Study (2020) (0)
- Alkali and Transition Metal Doped 15-crown-5 with Enhanced Non-linear Optical Response: A DFT Study (2022) (0)
- Covalent Triazine Framework C6N6 as an Electrochemical Sensor for Hydrogen-Containing Industrial Pollutants. A DFT Study (2023) (0)
- Combined experimental and computational approach toward biological, physicochemical and quantum chemical aspects of substituted 1-[5-Phenyl-3-(2-trifluoromethyl-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone (2023) (0)
- Phototunable Absorption and Nonlinear Optical Properties of Thermally Stable Dihydroazulene–Vinylheptafulvene Photochrome Pair (2022) (0)
- Boron-rich triphenylene COF based electrides having excellent nonlinear optical activity (2023) (0)
- SINDH UNIVERSITY RESEARCH JOURNAL (SCIENCE SERIES) Real Time Face Detection (2012) (0)
- Synthesis and Properties of 5,7‐Dihydropyrido[3,2‐b:5,6‐b′]diindoles. (2015) (0)
- Theoretical Studies on Sensing of Transition Metals Using C2n Surface (2022) (0)
- ht of TiCl 4 catalyzed formal [ 3 + 3 ] cyclization of 1 , 3-bis ( silyl enol ethers ) with 1 , 3-dielectrophiles † (2015) (0)
- Diamondoid as potential nonlinear optical material by superalkali doping: A first principles study (2023) (0)
- DFT Study of Super Halogen Doped Borophene With Enhanced Nonlinear Optical Properties (2021) (0)
- Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations. (2023) (0)
- Pyrrole versus Quinoline Formation in the Palladium Catalyzed Reaction of 2‐Alkynyl‐3‐bromothiophenes and 2‐Alkynyl‐3‐bromofurans with Anilines. A Combined Experimental and Computational Study. (2013) (0)
- Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex (2022) (0)
- Internal B ← O Bond Facilitated Photo/Thermal Isomerization of Tetra-Coordinated Boranes. (2023) (0)
- A Comparative Experimental and Quantum Chemical Study (2017) (0)
- Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties (2022) (0)
- Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials: A DFT Study (2023) (0)
- Investigation of the cyclo[12]carbon nanoring and respective analogues (Al6N6 and B6N6) as support for the single atom catalysis of the hydrogen evolution reaction (2023) (0)
- Synthesis, in vitro potential and computational studies on 2-amino-1, 4-dihydropyrimidines as multitarget antibacterial ligands (2016) (0)
- Diffuse cone behavior and microscopic structure of the de Vries smectic-A and smectic-C phases (2011) (0)
- Quantum chemical study of structural, linear, and nonlinear optical response of pure silver clusters Agn (n = 2–10) (2023) (0)
- The First ZnII-Catalyzed Oxidative Amidation of Benzyl Alcohols with Amines under Solvent-Free Conditions. (2013) (0)
- Modelling the Nocturnal/Diurnal and Seasonal Real World Absorption Spectra of Polycyclic Aromatic Hydrocarbons and their Derivatives in Two Chinese Polluted Cities (2022) (0)
- Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug (2023) (0)
- Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study (2023) (0)
- Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach. (2017) (0)
- Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions (2021) (0)
- Synthesis, Spectral Characterization and Fluorescent Assessment of 1,3,5-Triaryl-2-pyrazoline Derivatives: Experimental and Theoretical Studies (2016) (0)
- Intermolecular hydrogen bonding of alcohols with dinitrobenzene radical anion and dianion: A combined electrochemical and DFT study. (2022) (0)
- Toward High-Performance Quinoxaline Based Non-fullerene Small Molecule Acceptors for Organic Solar Cells (2022) (0)
- Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants (2023) (0)
- Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction (2023) (0)
- nodithiophene based non-fullerene acceptors with a donor – acceptor combined bridge for organic solar cells † (2019) (0)
- Rational Design, Stabilities and Nonlinear Optical Properties of Non-Conventional Transition Metalides; New Entry into Nonlinear Optical Materials (2023) (0)
- Flavonoids as selective chemosensor for formic acid over ammonia; A DFT study (2023) (0)
- Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspective (2023) (0)
- Novel endohedrally and exohedrally metals (Li, Na, and K, Ag) doped (15-crown-5) with remarkable electronic, static and dynamic NLO response (2022) (0)
- Molecular docking, dynamics, and quantum chemical study of vanillylacetone and beta-hydroxy ketone derivatives against Mpro of SARS-CoV-2 (2022) (0)
- Mechanochemical Ni‐catalysed arylation of ortho‐hydroxyarylenaminones: Synthesis of isoflavones. (2022) (0)
- NLO properties and electride characteristics of suparalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes (2022) (0)
- Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-b]indole Analogues as Acceptors in Organic Photovoltaic Devices (2022) (0)
- Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions (2022) (0)
- Transition Metals Incorporated on Phosphorene Sheet as Cost-Effective Single Atom Catalysts for Hydrogen Evolution Reaction: A DFT Study (2022) (0)
- Transition metals based metalides TM-Janus-TM (where TM=Sc–Zn and Janus=F6C6H6); A theoretical study of nonconventional metalides with excellent static and dynamic nonlinear optical properties (2023) (0)
- Change in the electronic and nonlinear optical properties of Fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals (2019) (0)
- Supplementary material from "Novel acridine-based thiosemicarbazones as ‘turn-on' chemosensors for selective recognition of fluoride anion: aspectroscopic and theoretical study" (2018) (0)
- Benzimidazole bearing thiourea analogues: Synthesis, β-glucuronidase inhibitory potential and their molecular docking study (2022) (0)
- Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8)5+ for light noble gases (He & Ne). (2021) (0)
- Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study (2023) (0)
- Porphyrin based channel for separation of proton isotope: A density functional theory study (2022) (0)
- Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials (2022) (0)
- Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach (2023) (0)
- Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts (2023) (0)
- Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insight. (2023) (0)
- Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications (2023) (0)
- First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes (2023) (0)
- Structures, Characterization and DFT Studies of Four Novel Nickel Phenanthroline Complexes (2023) (0)
- Synthesis of 4-Trifluoromethylpyridines by [5 + 1] Cyclization of 3-Hydroxy-pent-4-yn-1-ones with Urea. (2013) (0)
- Shedding Light on the Optical and Nonlinear Optical Properties of Super-Alkali Doped Borophene (2021) (0)
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What Schools Are Affiliated With Khurshid Ayub?
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