Keyword Connections

DFT

Journals

28

1 Organic letters

2 Small (Weinheim an der Bergstrasse, Germany)

3 Heliyon

4 Physical chemistry chemical physics : PCCP

5 Nanomaterials (Basel, Switzerland)

6 current pharmaceutical biotechnology

7 Molecules (Basel, Switzerland)

8 International journal of biological macromolecules

9 acta crystallographica section c, structural chemistry

10 Journal of medicinal chemistry

11 spectrochimica acta part a, molecular and biomolecular spectroscopy

12 ACS omega

13 Langmuir : the ACS journal of surfaces and colloids

14 Frontiers in chemistry

15 Chemical communications (Cambridge, England)

16 journal of molecular modeling

17 chemistry central journal

18 journal of physics condensed matter : an institute of physics journal

19 journal of molecular graphics & modelling

20 Database : the journal of biological databases and curation

21 methods in molecular biology (clifton, nj)

22 The New England journal of medicine

23 turkish journal of chemistry

24 Journal of biomolecular structure & dynamics

25 european journal of clinical pharmacology

26 Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine

27 acta crystallographica section a, foundations and advances

28 Acta crystallographica. Section E, Crystallographic communications

Research Groups

0

No Research Group Connected

Bibliographies

156

1 A theoretical investigation on the activation of small molecules by a disilenide: a DFT prediction

2 Computational study of metal complexes formed with EDTA, melatonin, and its main metabolites: implications in lead intoxication and clues to a plausible alternative treatment.

3 Synthesis, characterization, and anticancer activity of Schiff bases.

4 In vitro Biological Estimation of [1,2,3]triazolo[4,5-d]pyrimidine Derivatives as Anti-breast Cancer Agent: DFT, QSAR and Docking Studies.

5 Copper-Catalyzed Three-Component Reaction of Alkynes, TMSN, and Ethers: Regiocontrollable Synthesis of N- and N-Oxyalkylated 1,2,3-Triazoles.

6 Synthesis, characterization, X-ray structure, computational studies, and bioassay of novel compounds combining thiophene and benzimidazole or 1,2,4-triazole moieties.

7 Chemoselectivity in Gold(I)-Catalyzed Propargyl Ester Reactions: Insights From DFT Calculations.

8 Start of Micrometer-Sized Oil Droplet Motion through Generation of Surfactants.

9 Triazole Bridged Flavonoid Dimers as Potent, Nontoxic, and Highly Selective Breast Cancer Resistance Protein (BCRP/ABCG2) Inhibitors.

10 Oral Selinexor-Dexamethasone for Triple-Class Refractory Multiple Myeloma.

11 Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity.

12 Protein refractive index increment is determined by conformation as well as composition.

13 Organometallic complexes of carbon nanotori.

14 Investi̇gati̇on of pyrazoly derivatives schi̇ff base li̇gands and thei̇r metal complexes used as anti-cancer drug.

15 Rhodium(iii)-catalyzed regioselective distal ortho C-H alkenylation of N-benzyl/furanylmethylpyrazoles directed by N-coordinating heterocycles.

16 Collaborative Design of Hollow Nanocubes, In Situ Cross-Linked Binder, and Amorphous Void@SiO @C as a Three-Pronged Strategy for Ultrastable Lithium Storage.

17 Cerium Hexacyanocobaltate: A Lanthanide-Compliant Prussian Blue Analogue for Li-Ion Storage.

18 Surface functionalization of chitosan with 5-nitroisatin.

19 Conformational Searching with Quantum Mechanics.

20 Variation benchmark datasets: update, criteria, quality and applications.

21 C-Br...S halogen bonds in novel thiourea N-oxide cocrystals: analysis of energetic and QTAIM parameters.

22 A theoretical study on the metal-free triazole formation through tandem [3+2] cycloaddition/retro-Diels-Alder reaction of benzyl azide and oxanorbornadienedicarboxylate.

23 Transition Metal-Hyperdoped InP Semiconductors as Efficient Solar Absorber Materials.

24 Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad: a DFT study.

25 On the possibility of using X-ray Compton scattering to study magnetoelectrical properties of crystals.

26 Anti-gastric cancer activity of 1,2,3-triazolo[4,5-d]pyrimidine hybrids (1,2,3-TPH): QSAR and molecular docking approaches.

27 Spectroscopic and in silico study on the conversion of N,N'-disubstituted hydrazone derivatives of 5-nitrobenzimidazole-2-thione into anion and radical anion products: Implications in hepatotoxicity.

28 in vitro antioxidant activity of selected 4-hydroxy-chromene-2-one derivatives—sar, qsar and dft studies

29 the beneficial effect of hydrogen on co oxidation over au catalysts. a computational study

30 oxaziridine (c-ch3no), c-ch2no radicals and cl, nh2 and methyl derivatives of oxaziridine; structures and quantum chemical parameters (supplementary material)

31 a comparative theoretical study of picric acid and its cocrystals

32 structure and absolute configuration of 20β-hydroxyprednisolone, a biotransformed product of predinisolone by the marine endophytic fungus penicilium lapidosum

33 insights into enzymatic halogenation from computational studies

34 dft mechanistic study of the selective terminal c–h activation of n-pentane with a tungsten allyl nitrosyl complex

35 Differentiated adsorption of thiobenzoic acid and thiobenzamide on silver nanoparticles determined by SERS spectroscopy.

36 first-principles investigation of density of states and electron density in wurtzite in0.5ga0.5 n alloys with gga-pbesol method

37 synthesis, molecular structure optimization, and cytotoxicity assay of a novel 2-acetyl-3-amino-5-[(2-oxopropyl)sulfanyl]-4-cyanothiophene

38 theoretical study of the intramolecular proton transfer and calculation of the nucleus independent chemical shift in juglone and some of its derivatives

39 on the reaction mechanism of the 3,4-dimethoxybenzaldehyde formation from 1-(3′,4′-dimethoxyphenyl)propene

40 synthesis, molecular and crystal structure analysis of 1-(4-methylbenzenesulfonyl)indole-3-carbaldehyde and dft investigation of its rotational conformers

41 computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde

42 polarization rotation and monoclinic distortion in ferroelectric (bi0.5na0.5)tio3–batio3 single crystals under electric fields

43 radical decomposition of 2,4-dinitrotoluene (dnt) at conditions of advanced oxidation. computational study

44 investigation of the interaction of carbon dioxide fluid with internal and external single-wall carbon nanotubes by dft

45 design, synthesis, dft study and antifungal activity of pyrazolecarboxamide derivatives

46 New Ni(II) and Pd(II) complexes bearing derived sulfa drug ligands: synthesis, characterization, DFT calculations, and in silico and in vitro biological activity studies.

47 Metvan, bis(4,7-Dimethyl-1,10-phenanthroline)sulfatooxidovanadium(IV): DFT and Spectroscopic Study-Antitumor Action on Human Bone and Colorectal Cancer Cell Lines.

48 Cocrystal structure, thermal behavior, and DFT calculations between FOX–7 and 1,10–Phenanthroline

49 Synthesis, structural characterization, spectroscopic, and DFT studies of two penta-coordinated zinc(II) complexes containing quinazoline and 1, 10-phenanthroline as mixed ligands

50 Aromatic aldehyde based chemosensors for fluoride and cyanide detection in organic and aqueous media: Ascertained by characterization, spectroscopic and DFT studies

51 A DFT Study of Pyrrole-Isoxazole Derivatives as Chemosensors for Fluoride Anion

52 Experimental and DFT study on the adsorption of VOCs on activated carbon/metal oxides composites

53 Synthesis, antitumor activity, molecular docking and DFT study of Novel pyrimidiopyrazole derivatives.

54 Synthesis, molecular structure, Hirshfeld surface analysis, spectroscopic and computational studies (DFT) of 6,6'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(2-(tert-butyl)-4-methylphenol)

55 Efficient synthesis, spectroscopic characterization and DFT based studies of novel 1-amide 4-sulfonamide-1,2,3-triazole derivatives

56 A theoretical investigation on the activation of small molecules by a disilenide: a DFT prediction

57 Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods

58 Hirshfeld surface analysis and DFT studies on molecular structure, vibrational spectra, NMR chemical shifts and NBO analysis of Bis(2-hydroxyethyl(phenyl)carbamodithioate) nickel (II)

59 Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol

60 DFT/TDDFT, NPA, and AIM-based study of the molecular switching properties of photocyclization and metallochromism of the DAE complexes

61 Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies

62 Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study

63 Modelling the absorption properties of polycyclic aromatic hydrocarbons and derivatives over three European cities by TD-DFT calculations.

64 Structural, electronic and thermal properties of AlxGa1-xAs ternary alloys: Insights from DFT study.

65 Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange.

66 Electron transport and nonlinear optical properties of substituted aryldimesityl boranes: a DFT study.

67 Carbon quantum dots modified tubular g-CN with enhanced photocatalytic activity for carbamazepine elimination: Mechanisms, degradation pathway and DFT calculation.

68 Carbon quantum dots modified tubular g-C<inf>3</inf>N<inf>4</inf> with enhanced photocatalytic activity for carbamazepine elimination: Mechanisms, degradation pathway and DFT calculation

69 Facile synthesis of g-C<inf>3</inf>N<inf>4(0.94)</inf>/CeO<inf>2(0.05)</inf>/Fe<inf>3</inf>O<inf>4(0.01)</inf> nanosheets for DFT supported visible photocatalysis of 2-Chlorophenol

70 A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer

71 DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding

72 Electronic structure of CsPbBrCl perovskites: synthesis, experimental characterization, and DFT simulations.

73 Bulk and surface DFT investigations of inorganic halide perovskites screened using machine learning and materials property databases.

74 Influence of halogen bonding on gold(i)-ligand bond components and DFT characterization of a gold-iodine halogen bond.

75 Study on fluorescence spectroscopy of PAHs with different molecular structures using laser-induced fluorescence (LIF) measurement and TD-DFT calculation

76 DFT based engineering of N-heterocyclic carbenes to exacerbate its activity for SO fixation and storage.

77 Pressure-induced structural phase transition in transition metal carbides TMC (TM = Ru, Rh, Pd, Os, Ir, Pt): a DFT study

78 BN-Doped Graphene and Single-Walled Carbon Nanotubes for the Catalysis of S2 Reactions: Insights From DFT Modeling.

79 Hydrogen physisorption on nitrogen-doped graphene and graphene-like boron nitride-carbon heterostructures: a DFT study

80 Adsorption characteristics of formaldehyde on nitrogen doped graphene-based single atom adsorbents: A DFT study

81 A DFT study of In doped Tl<inf>2</inf>O: a superior NO<inf>2</inf> gas sensor with selective adsorption and distinct optical response

82 The effect of Ta doping to the crystal structure of La0.67Ca0.33MnO3 perovskite oxide using DFT method

83 Visible Light Driven Hydrogen Evolution by Molecular Nickel Catalysts with Time-Resolved Spectroscopic and DFT Insights.

84 Synthesis, crystal structure, DFT calculations, Hirshfeld surfaces, and antibacterial activities of schiff base based on imidazole

85 Synthesis, structure, DFT calculations, electrochemistry, fluorescence, DNA binding and molecular docking aspects of a novel oxime based ligand and its palladium(II) complex

86 Synthesis and spectroscopic characterization and DFT study of benzyl 4-([1,1’-biphenyl]-4-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

87 Synthesis, crystal structure, antioxidant activity and dft study of 2-aryl-2,3-dihydro-4H-[1,3]thiazino[3,2-a]benzimidazol-4-One

88 Novel series of acridone-1,2,3-triazole derivatives: microwave-assisted synthesis, DFT study and antibacterial activities

89 Combined XRD and DFT studies towards understanding the impact of intramolecular H-bonding on the reductive cyclization process in pyrazole derivatives

90 6-Substituted benzothiazole based dispersed azo dyes having pyrazole moiety: Synthesis, characterization, electrochemical and DFT studies

91 Impact of cyanide co-ligand to convert crystal structure of pyrazole-based copper coordination compounds from a dinuclear to a polymeric structure and DFT calculations of [Cu<inf>2</inf>(tpmp)X<inf>2</inf>] (X = Cl and I)

92 Novel triazine-functionalized tetra-imidazolium hexafluorophosphate salt: Synthesis, crystal structure and DFT study

93 DFT characterization and design of anthracene-based molecules for improving spectra and charge transfer.

94 Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation.

95 Lawsone isomers, lawsone ether and bilawsone for dye-sensitized solar cells applications: DFT and UV–Vis studies

96 Syntheses, structure, DNA-binding and DFT studies of a Cu(II) complex based on a pyrazolone derivative

97 Straightforward synthesis, spectroscopic characterizations and comprehensive DFT calculations of novel 1-ester 4-sulfonamide-1,2,3-triazole scaffolds

98 Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO<inf>2</inf>

99 Ultrathin agaric-like ZnO with Pd dopant for aniline sensor and DFT investigation.

100 Adsorption and solidification of peppermint oil on microcrystalline cellulose surface: An experimental and DFT study

101 Synthesis, characterization, photoluminescence, anti-tumor activity, DFT calculations and molecular docking with proteins of zinc(ii) halogen substituted terpyridine compounds.