Keywords: Aminonitrone; Nitrone; Hydroxamic acid; Tautomerism; DFT; QTAIM;
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Keywords: Electrostatic potential; Ab initio; QTAIM; NBO; Cooperativity;
Keywords: Charge-inverted hydrogen bond; CIHB; Hydride; Carbene; Singlet; Triplet; QTAIM; NBO; Orbitals; Electrostatic potential;
Keywords: Zinc; DFT; QTAIM; Dizinc; Organometallic complexes; Cyclopentadienyl;
Keywords: Nickel; Non-covalent interactions; Metallophilic interactions; DFT; QTAIM;
Keywords: Non-covalent interaction; MESP; SAPT; NCI; QTAIM;
Keywords: Water; Acetamide; DFT; H-bond; NBO; QTAIM;
Keywords: Cycloheximide; Vibrational spectra; NMR; EPR; NCI; QTAIM;
Keywords: Spectroscopic constants; QTAIM; PEC; Krypton-methanol; van der Waals interaction;
Keywords: Vanillylmandelic acid; Antioxidant activity; DFT; NBO; QTAIM;
Keywords: Adenine-thymine base pair; Solvent effect; DFT; Energy decomposition analysis; QTAIM;
Keywords: B36 borophene; Sensor; Hydrogen cyanide; QTAIM; Density functional theory;
The organic chemistry of poly(1H-pyrazol-1-yl)methanes
Keywords: AIBN; azobisisobutyronitrile; CAN; Ceric ammonium nitrate; DFT; Density functional theory; GIAO; Gauge-including atomic orbital; HBTU; 2-(1H-benzotriazol-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate; HSAB; Hard and soft acids and bases; LiHMDS; Li
Keywords: 8-Hydroxyquinoline; Alkoxymethyl substitution; Crystal structure; Hirshfeld surface analysis; DFT; QTAIM; Hydrogen bonding;
Keywords: DFT; ELF; QTAIM; NBO;
Keywords: Aryl extended calix[4]pyrrole; Hydrogen bonding; QTAIM; 1H NMR; Frequency shift;
Keywords: Beryllium bonds; Non-covalent Interaction; IQA; NEDA; QTAIM;
Keywords: Omeprazole; Amoxicillin; Drugs interactions; Disordered phases; DFT; QTAIM; NBO; FTIR; ssNMR
Keywords: fenamic acid; acridine; crystal structure; pressure; QTAIM;
Keywords: Chlordecone; Activated carbon; Surface groups; MMH; DFT; QTAIM
Keywords: Molecular electrostatic potential; Ab initio; QTAIM; NBO; Cooperativity;
Keywords: Guanine; Cytosine; Solvent effect; DFT study; QTAIM;
Keywords: DYJIDGJHOLTGBO-ZETCQYMHSA-N; DYJIDGJHOLTGBO-ZETCQYMHSA-NCaramboxin; Star fruit; Natural products; NMR; DFT; QTAIM
Keywords: Benzene excimer; Naphthalene excimer; CASPT2 electron density analysis; QTAIM; NCI; Electron delocalization;
Keywords: Mass spectrometry; Coumarins; DFT calculation; QTAIM; NBO method
Keywords: QTAIM; Kinetic energy density; Bond bundle; Charge density distribution; Density Functional Theory;
Keywords: ELF; QTAIM; Catastrophe theory; Bonding pattern; BET;
Keywords: Ammonia nanotube; M06-2X; Coinage metals; QTAIM;
Keywords: Ethyl cation; Rare gases; B3LYP; QTAIM; NBO
Keywords: Lithium bond; Cooperativity; QTAIM; Electrostatic interactions; Ab initio
Keywords: Dipyrromethane; Aroylhydrazone derivative; NBO; Hydrogen-bonding; QTAIM; First hyperpolarizability
Keywords: Charge-inverted hydrogen bond; Hydride hydrogen bond; Agostic bond; QTAIM; HVPT;
Keywords: Hydrogen bond; Halogen bond; Many-body interaction energy; DFT; QTAIM; Charge transfer;
Keywords: Pnicogen bonds; Hydrogen bonds; QTAIM; NBO; Bent rule;
Keywords: Pyrimidines; Aromaticity; Experimental molecular energetics; UV-Vis; QTAIM; Kekulé mode;
Low temperature X-ray structure analyses combined with NBO studies of a new heteroleptic octa-coordinated Holmium(III) complex with N,N,N-tridentate hydrazono-phthalazine-type ligand
Keywords: Holmium(III); Hydrazono-phthalazine; Hirshfeld; NBO; QTAIM;
Structural and electronic properties of M-MOF-74 (Mâ¯=â¯Mg, Co or Mn)
Keywords: Metal-Organic Frameworks; MOF-74; DFT; QTAIM; ELF;
Revisiting electronic nature and geometric parameters of cyclophanes and their relation with stability - DFT, QTAIM and NCI study
Keywords: Cyclophane; D2BIA; Stability; QTAIM; Aromaticity; NCI;
Theoretical confirmation of existence of Xâ¯Au non-covalent contacts
Keywords: Non-covalent interactions; DFT calculations; QTAIM;
Electron density analysis in (tetramethylcyclobutadiene)cobalt complex with charge-compensated dicarbollide [9-SMe2-7,8-C2B9H10] ligand
Keywords: Metallacarboranes; Charge-compensated; Cyclobutadiene; QTAIM; Electron density; High resolution X-ray diffraction;
Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions
Keywords: DFT; density functional theory; B3LYP; Becke, three-parameter, Lee-Yang-Parr DFT functional; MP2; Møller-Plesset perturbation theory; Ab; amyloid beta peptide; IEFPCM; integral equation formalism of polarizable continuum model; ATP; adenosine triphosph
Theoretical study on the interactions between chlordecone hydrate and acidic surface groups of activated carbon under basic pH conditions
Keywords: Chlordecone; Activated carbon; Acidic surface group; MMH; DFT; QTAIM;
An experimental and DFT study of the packing and structure of dithenoylmethane monocarbonylphosphine Rhodium(I) complex [Rh((C4H3S)COCHCO(C4H3S))(CO)(PPh3)]
Keywords: Rhodium; DFT; Thienyl unit; QTAIM; NBO; Intermolecular interactions;
Iron sandwiched between group 13 analogues of N-Heterocyclic carbene: A theoretical investigation
Keywords: Sandwich complex; N-Heterocyclic carbene; DFT; QTAIM;
Doping of the first row transition metals onto B12N12 nanocage: A DFT study
Keywords: DFT; QTAIM; B12N12; Nanocage; Transition metals;
Characterization of electronic features of intermolecular interactions involving organic fluorine: Inputs from in situ cryo-crystallization studies on F and CF3 substituted anilines
Keywords: In situ cryo-crystallization; Halogen bond; Intermolecular interactions; Organic fluorine; QTAIM;
Theoretical investigations of two adamantane derivatives: A combined X-ray, DFT, QTAIM analysis and molecular docking
Keywords: Adamantane; QTAIM; PIXEL; Chair conformation; H-H bonding; 11-β-HSD1;
Aqueous solutions of NMA, Na2HPO4, and NaH2PO4 as models for interaction studies in phosphate-protein systems
Keywords: Phosphates; N-methylacetamide; Hydration; FTIR; DFT; QTAIM;
Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach
Keywords: DMSO; Dimethyl Sulfoxide; Cur; Curcumin; CurEN-M2+; Enol Curcumin N â M2+ (where N = 1, 2, and 3: M2+ = Mn2+, Fe2+ and Zn2+); BDE; Bond dissociation energy; IP; Ionization energy; HOMO; Highest Occupied Molecular Orbital; LUMO; Lowest Unoccupied M
Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle: An alternative theoretical approach based on DFT and MD
Keywords: Functionalized single-walled carbon nanotube; Flutamide molecule; Drug delivery system; QTAIM; NBO; Molecular dynamics simulation;