Keywords: Ru(II) benzene; Lewis acid-base; DFT; EDA; AIM; NICS;
مقالات ISI (ترجمه نشده)
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Keywords: Indole-2,3-dione; Isatin; Molecular structure; Gas-phase electron diffraction; Aromaticity; Induced current density; NBO; NICS; HOMA; ACID; ICSS; JXDYKVIHCLTXOP-UHFFFAOYSA-N;
Keywords: Double helicene; Strain energy; DFT; NICS; Aromaticity;
Keywords: Aromaticity; NICS; Wiberg bond indices; Tetrel; Pnictogen; Icosagen; Phenalenyl;
Keywords: Benzene; Silabenzene; Silaaromatic; Silylene; NICS; PDI;
Keywords: Aromaticity; NICS; Benzene; Pnictogen; Naphthalene; HOMA;
Keywords: NICS; ELF; Heterobenzenes; Global Aromaticity; Ï Aromaticity; Ï Aromaticity;
Keywords: Enthalpy; Sublimation; Combustion calorimetry; Calvet microcalorimetry; G3 and G4 calculations; NICS
Keywords: Psychodermatology; Psychosomatic; Stress; Mind; NICS; Psoriasis; Acne; Vitiligo;
The molecular structure of 5-X-isatines where (XÂ =Â F, Cl, and Br) determined by gas-phase electron diffraction with theoretical calculations
Keywords: Molecular structure; Gas-phase electron diffraction; Aromaticity; Induced current density; Condensed Fukui functions; Reactivity; NBO; NICS; HOMA; ACID; ICSS;
Contemplation on some cyclic N8 isomers-A DFT treatment
Keywords: Polynitrogen compounds; Cyclic octanitrogen structures; NICS; Explosives; Specific impulse; DFT calculations;
Computational study on the functionalization of BNNC with pyrrole molecule
Keywords: Borone nitride nanocones; Pyrrole; Adsorption energy; Density functional theory; NICS; Functionalization;
Paramagnetic ring current effects in anti-aromatic structures subject to substitution/annelation quantified by spatial magnetic properties (TSNMRS)
Keywords: Aromaticity; Anti-aromaticity; Through-space NMR shieldings (TSNMRS); GIAO; NICS; Annelation effect;
Confinement of 1âbutylâ3âmethylimidazolium in cucurbiturils
Keywords: Density functional theory; Vibrational frequencies; 1H NMR; NICS; NBO analysis;
Structure, stability, and electronic properties of AlP nanocages evolved from the world's smallest caged fullerene C20: A computational study at DFT
Keywords: Heterofullerene; Band gap; Stability; NICS; NBO;
Comparison of effects of charge delocalization and Ï-electron delocalization on the stability of monocyclic compounds
Keywords: Aromaticity; NICS; Isomer; Delocalization; Stability;
δ-Acidity of benzene in [(benzene)RuII(N-N)Cl]+. Crystal structures, nuclear magnetic resonance spectra and nucleus independent chemical shifts
Keywords: Ru(II); Half sandwich complex; 10 Dq; NICS; Aromaticity;
The study of bonding in pyramidanes [(Me3Si)4C4]E (EÂ =Â Ge, Sn, Pb) by optical (Raman, UV-vis) spectroscopy and quantum-chemical methods
Keywords: Pyramidanes; Electronic structure; Raman spectra; QTAIM; NICS;
Aromaticity of the chelate rings. The case of bis(ethylenediamine)nickel(II)
Keywords: [Ni(en)2]2+; Chelate aromaticity; NICS; Ï-aromaticity; Cation-Ï interaction; DFT;
Capacity building for critical care training delivery: Development and evaluation of the Network for Improving Critical care Skills Training (NICST) programme in Sri Lanka
Keywords: CoP; Community of Practice; ICU; Intensive Care Unit; LMIC; low and middle income countries; MCQ; Multiple Choice Questionnaire; MoH; Ministry of Health; MEDARC; Medical Education Development and Research Centre; NICS; National Intensive Care Surveillance
Silicon impacts on structure, stability and aromaticity of C20-nSin heterofullerenes (n = 1-10): A density functional perspective
Keywords: Heterofullerene; NICS; Stability; Binding energy; Hydrogen storage;
DFT study of the intramolecular double proton transfer of 2,5-diamino-1,4-benzoquinone and its derivatives, and investigations about their aromaticity
Keywords: Double proton transfer; Intramolecular; Mechanism; NICS; DFT; HOMA; Polarizable continuum model;
Identification of mesomeric substructures by through-space NMR shieldings (TSNMRS). Trimethine cyanine/merocyanine-like or aromatic Ï-electron delocalization?
Keywords: Through-space NMR shieldings (TSNMRS); GIAO; NICS; Benzenoid structures; Cyanine/merocyanine-like structures; Aromaticity;
Electronic structure, stability, and aromaticity of H2B2XH (XÂ =Â N, P) molecules: A theoretical study
Keywords: Ab initio; Group 15 element; NICS; Aromatic; Topology;
Silicon doping on nanotubular fullerene D5h-C90 from first principles
Keywords: Fullerenes; Nanotubes; Doping; Nonlinear optical property; NICS;
Computational investigation of fullerene-DNA interactions: Implications of fullerene's size and functionalization on DNA structure and binding energetics
Keywords: DNA; Fullerene; Molecular dynamics; MM-PBSA calculations; Clustering; NICS;
Sc3N and Sc2C2 encapsulated B40: Smarter than its carbon analogue
Keywords: Density functional theory (DFT); Endohedral Metallofullerenes; Borospherene; Atomic Clusters; NICS
Recent advances in η2-disilene and η2-disilyne mononuclear transition metal complexes and related compounds
Keywords: 2-Ad; 2-adamantylidene; cod; 1,5-cyclooctadiene; Cp; η5-cyclopentadienyl; Cp*; η5-pentamethylcyclopentadienyl; Cy; cyclohexyl; dcpe; 1,2-bis(dicyclohexylphosphino)ethane; DCD; Dewar-Chatt-Duncanson; DFT; density functional theory; DMAP; 4-(dimethyla
Ground and excited states of neutral and cationic thieno[3,2-b]thiophene: A DFT study
Keywords: Density functional theory; TD-DFT; Excitation energy; Aromaticity; NICS; HOMA;
A DFT study on reactivity, aromaticity and absorption spectra of perylo[1,12-b,c,d] thiophene tetraester doped with B, N, O, Se and BN
Keywords: Reactivity; Absorption spectra; Thiophene tetraester; Excitation energy; Aromaticity; NICS;
Substituent effects in Ï-stacking of histidine on functionalized-SWNT and graphene
Keywords: Functionalized-SWNTs; Ï-Ï stacking interactions; Substituent effects; NICS; DFT-D;
Computational study on aromaticity and resonance structures of substituted BODIPY derivatives
Keywords: NICS; DFT; Azafulvene; Pyrrole;
In vitro and in silico evaluation of twelve newly-synthesized 1-acetamide-5-methoxy-2-oxindoles as 5-Ht7 receptor ligands
Keywords: 2-Oxindoles; Serotonin; Docking; NICS; Pharmacophore model
The effect of fluorine substitution on the conformation and aromaticity of η6-fluoro arene chromium tricarbonyl complexes - Density functional insights
Keywords: η6-benzenetricarbonylchromium; Fluorine effect; NBO; NICS; Aromaticity; DFT;
Structure, electronic properties, aromaticity and dynamics of M3N@C80 and M2C2@C82 (M=Sc, Y): A density functional study
Keywords: Density functional theory (DFT); Endohedral fullerenes; Atomic clusters; NICS; Aromaticity; ADMP molecular dynamics;
Density functional theory (DFT) investigations on doped fullerene with heteroatom substitution
Keywords: NBO; Fullerene; DFT; NICS; HOMO–LUMO gap; Substitution doping metals
Topological characteristics of electron density and magnetic anisotropy in MgB2
Keywords: Magnetic anisotropy MgB2; NICS; QTAIM; DFT;
D4h Ni4C(B4N4H8)2: Square sheet sandwich complex containing the planar tetracoordinate carbon
Keywords: Square sheet sandwich complex; Planar tetracoordinate carbon; DFT; NICS;
A computational study of the structure, aromaticity and enthalpy of formation of UVA filter 4-tert-butyl-4â²-methoxydibenzoylmethane
Keywords: 4-tert-butyl-4â²-methoxydibenzoylmethane; Tautomers; Molecular structure; QTAIM analysis; NICS; Enthalpy of formation;
The impact of intramolecular H-bonding on the aromatic character of substituted penta-fulvenes
Keywords: Intramolecular H-bonding; Aromaticity; Shannon Aromaticity (SA); HOMA; NICS; FLU;
13C chemical-shift anisotropy of alkyl-substituted aromatic carbon in anthracene derivatives
Keywords: 13C chemical-shift anisotropy; NMR; FIREMAT; GIPAW; GIAO; DFT; NICS; Current density isosurface maps;
A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-CC-C fragment
Keywords: Dehydroannulenes; Aromaticity; NICS; Chemical shifts; Benzene;
A computational NICS and 13C NMR characterization of the polyfluorofullerenes C60Fn (n = 18, 20, 24, 36 and 48)
Keywords: Polyfluorofullerenes; NICS; NMR; DFT
Spectroscopic and theoretical studies on the aromaticity of pyrrol-2-yl-carbonyl conformers
Keywords: Pyrrol-2-yl carbonyl conformers; π-Electron delocalization; HOMA; NICS; DFT calculations; Vibrational spectroscopy
A computational investigation of 11B and 15N chemical shielding tensors as well as local aromaticity based on NICS characterization in the N/B doped triangular graphene quantum dots
Keywords: Triangular graphene quantum dots; NMR; NICS; DFT;
Exploring magnetic properties and Curved π-Conjugation of BxNyCz nanotubes using density functional theory
Keywords: Density functional theory; Nanotubes derivatives; Aromaticity; NICS; POAV
Guns, Schools, and Mental Illness: Potential Concerns for Physicians and Mental Health Professionals
Keywords: ADA; Americans with Disabilities Act; APA; American Psychiatric Association; NICS; National Instant Criminal Background Check;
An investigation of curvature effects on the nitrogen and boron chemical shielding tensors as well as NICS characterization of BN nanotubes with Stone–Wales defects: A DFT study
Keywords: Boron nitride nanotubes; Stone–Wales defects; DFT; NMR; NICS
Electronic structures and spectroscopy of sulfonated oligo(aryl ether ketones)
Keywords: Sulfonated oligo(aryl ether ketone); Conductive polymer; B3LYP/6-31G(d); Energy gap; NICS;
Aromaticity of heptafulvene charge transfer complexes with lithium and caesium atoms: A computational approach
Keywords: Heptafulvene; Complex; Aromaticity; HOMA; pEDA; NICS;