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Density functional theory  22 times
Molecular orbital  11 times
Ionization  7 times
Adsorption  7 times
Hardness  6 times
Electronvolt  5 times
Electronegativity  5 times
Chemical bond  5 times
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Polymer  4 times
Nuclear magnetic resonance  4 times
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Solar cell  3 times
Quantum mechanics  3 times
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Molecular geometry  3 times
Hydrogen bond  3 times
Gibbs free energy  3 times
Enthalpy  3 times
Cyclic voltammetry  3 times
Copolymer  3 times
Chemical potential  3 times
Triazine  2 times
Toluene  2 times
Time-dependent density functional theory  2 times
Space group  2 times
Solvation  2 times
Robert S. Mulliken  2 times
Polarizability  2 times
Orthorhombic crystal system  2 times
Magic in fiction  2 times
Hydrogen  2 times
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Carboxylic acid  2 times
Carbon  2 times
Boron  2 times
Binding energy  2 times
Benzene  2 times
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Acid  2 times
Zeolite  1 time
Wood  1 time
Voltammetry  1 time
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Violet budgerigar mutation  1 time
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Rare earth element  1 time
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International Commission on Illumination  1 time
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Hexane  1 time
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Gap Inc.  1 time
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Alpha-amylase  1 time
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Acetylacetone  1 time
Acetonitrile  1 time

Publications tagged with this subject: 50

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1. Selective detection of cyanogen halides by BN nanocluster: a DFT study

2. Constructing a novel nonlinear optical materials: substituents and heteroatoms in π-π systems effect on the first hyperpolarizability

3. New monomer based on thienopyrazine with fluorocarbazole substituents as a promising building block for organic electronics

4. Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics

5. Computational studies of third-order nonlinear optical properties of pyridine derivative 2-aminopyridinium p-toluenesulphonate crystal

6. Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivative

7. New narrow-band-gap thiazoloquinoxaline-containing polymers and their use in solar cells with bulk heterojunction

8. Quantum chemical studies of azoles 8. Effect of N(2)-methyl substituent on the calculated thermodynamic parameters of electrophilic substitution in tetrazole according to the elimination–addition scheme without preceding formation of N-protonated azo

9. A DFT study on graphyne fluorination

10. Effect of furan π-bridge on the photovoltaic performance of D-A copolymers based on bi(alkylthio-thienyl)benzodithiophene and fluorobenzotriazole

11. Evaluating Minnesota 2006 density functionals against some challenging problems in DFT

12. D-A copolymers based on a pentacyclic acceptor unit and a 3,3′-difluoro-2,2′-bithiophene for solar cells

13. Two new tercopolymers incorporating electron-rich benzodithiophene and electron-accepting pyrrolo[3,4-c]pyrrole-1,3-dione and difluorobenzothiadiazole derivatives for polymer solar cells

14. Theoretical study of solvent effect on the ligand field parameter in [M(CO)6] n complexes (M = V–, Cr, Mn+, Fe2+)

15. Conformational, spectroscopic and nonlinear optical investigations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one: a DFT study

16. Relative stability of 1-(4-R-2,6-dinitrophenyl)-2,2-diphenylhydrazides

17. DFT and TD-DFT investigations of organic dye with different π-spacer used for solar cell

18. Structural, Relative Stable, and Electronic Properties of PbnSnn (n = 2–12) Clusters were Investigated Using Density Functional Theory

19. A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters

20. Preparation and characterization of novel double-decker rare-earth phthalocyanines substituted with 5-bromo-2-thienyl groups

21. Experimental and Computational Studies of Bis(thiourea) Lead Chloride: Semi-organic Material for NLO Applications

22. A conceptual DFT study of the molecular properties of glycating carbonyl compounds

23. The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons

24. Energy levels of natural sensitizers extracted from rengas (Gluta spp.) and mengkulang (Heritiera elata) wood for dye-sensitized solar cells

25. Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study

26. Density Functional Theoretical Studies on Effect of Intramolecular Hydrogen Bonds on Reduction of Nitrophenols

27. Design and synthesis of some novel 7-substituted thiosemicarbazinyl-quinolines via Ullmann coupling reaction and examination of their antimicrobial activities

28. Revisit of Sin (n = 21–29) Clusters by Ab Initio Global Search

29. Synthesis and Photophysical Study of New Green Fluorescent TPA Based Poly(azomethine)s

30. Thermal degradation kinetics and density functional study of a macromonomer containing dual-lactone

31. Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH3, −NH2, and –NO2)

32. Cu-wire-mediated dipyrimidine base pairs as the building blocks for  conductive and magnetic Cu–DNA  nanowires

33. Special photophysical properties of poly(2,11-diquinoxalinopyrene)s

34. Analysis of electrochemical electron transfer mechanisms in molten salts by the frontier orbital method

35. Conductivity Modifications of Graphene by Electron Donative Organic Molecules

36. Study of Alcohol and Aldehydes Interaction on the Surface of Silicane Nanosheet: Application of Density Functional Theory

37. Electrochemical oxygen reduction mechanism on FeN2-graphene

38. On the effect of external perturbation on amino acid salt bridge: a DFT study

39. Computational prediction of the endohedral metalloborofullerenes Ti n @B40 (n = 1, 2)

40. Structure, electronic, inclusion complex formation behavior and spectral properties of pillarplex

41. First-principles investigation on transport properties of $$\hbox {Zn}_{2}\hbox {SnO}_{4}$$ Zn2SnO4 molecular device and response toward $$\hbox {NO}_{2}$$ NO2 gas molecules

42. Spectroscopic and chemical reactivity analysis of D-Myo-Inositol using quantum chemical approach and its experimental verification

43. Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]n (n=1-5)

44. Blue light-emitting polyfluorenes containing dibenzothiophene-S,S-dioxide unit in alkyl side chain

45. Computational assisted electrochemical studies for 1,4-diazabicyclo[2,2,2]octane determination at multiwalled carbon nanotube paste electrode

46. Growth, spectroscopic, mechanical, thermal, antimicrobial and DFT studies of piperidinium hydrogen oxalate

47. Inhibition effect of opuntia stem extract on corrosion of mild steel: a quantum computational assisted electrochemical study to determine the most effective components in inhibition

48. Modelling, structural, thermal, optical and vibrational studies of a new organic–inorganic hybrid material (C5H16N2)Cd1.5Cl5

49. First-Principles Investigation of Trimetallic Clusters: GaMnLi n (n = 1–12)

50. Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations


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