Keywords: هدف; Dithiocarbamate; Mercury; Weak interaction; ab initio; AIM
مقالات ISI هدف (ترجمه نشده)
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Keywords: هدف; Tetrazole; π-Stacking; AIM; ESP
Driving forces and mitigation potential of global CO2 emissions from 1980 through 2030: Evidence from countries with different income levels
Keywords: هدف; AIM; Asian-Pacific integrated model; BAU; Business-as-usual; BP; British Petroleum; CEBAU; CO2 emissions from the BAU scenario; CESCENARIO; CO2 emissions from the specified scenario; CEMP; CO2 emissions mitigation potential; CO2; Carbon dioxide; DEA; Data
On the covalence in H2AuX (XÂ =Â F-I)
Keywords: هدف; Structure and stability; Covalence; Electron density; AIM;
MASCOT2 - A small body lander to investigate the interior of 65803 Didymosâ² moon in the frame of the AIDA/AIM mission
Keywords: هدف; AIM; AIDA; Lander; Near-earth asteroids; MASCOT;
Molecular structure, spectroscopic studies, and copperoxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach
Keywords: هدف; Copper (II) α-methylacetylacetonate; Copper (II) α-ethylacetylacetonate; NBO; AIM; Vibrational assignment;
Supramolecular architecture of organotin(IV) N-methyl ferrocenyl N-ethanol dithiocarbamates: Crystallographic and computational studies
Keywords: هدف; Organotin; X-ray; Supramolecular; MP2; AIM;
The infrared study of fluoroformâ¯+â¯methyl fluoride mixtures in argon and nitrogen matrices. Evidence of nonlinear blue-shifting complex formation
Keywords: هدف; FTIR spectra; Fluoroform; Methyl fluoride; Ar and N2 matrices; Self-associates; Blue-shifting H - bond; Ab initio calculations; AIM;
Nature of bonding and cooperativity in linear DMSO clusters: A DFT, AIM and NCI analysis
Keywords: هدف; AIM; Cooperativity; DFT; DMSO; Solvents;
Ifosfamide and doxorubicin in the treatment of advanced leiomyosarcoma
Keywords: هدف; Leiomyosarcoma; Ifosfamide; Doxorubicin; AIM;
Hybrid DFT study on non-covalent interactions and their influence on pKa's of magnesium-carboxylate complexes
Keywords: هدف; Solvation; SMD; pKa; ELF; AIM;
Ballistic landing design on binary asteroids: The AIM case study
Keywords: هدف; Landing; Binary asteroid; Shape model; Didymos; AIM; MASCOT-2;
Synthesis, X-ray structure, DFT and antimicrobial studies of Ag(I) complexes with nicotinic acid derivatives
Keywords: هدف; Silver(I); Nicotinic acid derivatives; NBO; AIM; Antimicrobial activity;
New advances in autophagy in plants: Regulation, selectivity and function
Keywords: هدف; AIM; ATG8 interaction motif; ATG; AuTophaGy-related; ATI1; ATG8-interacting protein 1; BAR; bin-amphiphysin; BR; brassinosteroid; CHMP1; charged multivesicular body 1; CV; chloroplast vesiculation; EM; electron microscopy; ER; endoplasmic reticulum; ESCRT
Molecular docking and spectral analysis of (5,7-Dimethyl-2-oxo-2H-chromen-4-yl)-methyl diethyldithiocarbamate : A potential bioactive agent
Keywords: هدف; DFT; NBO; AIM; Hirshfeld surface; Molecular docking;
X-linked carriers of chronic granulomatous disease: Illness, lyonization, and stability
Keywords: هدف; Superoxide; X inactivation; dihydrorhodamine flow cytometry test; autoimmunity; lyonization; AIM; Autoimmune or inflammatory manifestation; CGD; Chronic granulomatous disease; DHR; Dihydrorhodamine 123; DLE; Discoid lupus erythematous; NADPH; Reduced nico
Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO, and molecular docking analysis of N-ethyl-N-nitrosourea, a potential anticancer agent
Keywords: هدف; N-ethyl-N-nitrosourea; FT-IR; FT-Raman; DFT; APT charges; NBO; AIM; Molecular docking;
Genetic Ancestry for Sleep Research
Keywords: هدف; apnea; genetic ancestry; health inequalities; sleep; AA; African-American; AIM; ancestry-informative marker; CRSD; circadian rhythm sleep disorders; EA; European-American; GWAS; genome-wide association studies; HA; Hispanic-American; HLA; human leukocyte
Experimental and theoretical studies on tautomeric structures of a newly synthesized 2,2â²(hydrazine-1,2-diylidenebis(propan-1-yl-1-ylidene))diphenol
Keywords: هدف; Schiff base, tautomeric forms; AIM; Molecular docking; MM-GBSA;
FTIR study of hydrogen bonding interaction between fluorinated alcohol and unsaturated esters
Keywords: هدف; Hydrogen bond; Molecular complexes; Red shift; AIM; Energy decomposition analysis;
Biochemical characterization of the skeletal matrix of the massive coral, Porites australiensis - The saccharide moieties and their localization
Keywords: هدف; AIM; acid-insoluble matrix; ASM; acid-soluble matrix; DSL; Datura stramonium lectin; ELLA; enzyme-linked lectin assay; FT-IR; Fourier transform infrared spectroscopy; SOM; skeletal organic matrix; Porites australiensis; Biomineralization; Coral; Skeletal
Structural and spectroscopic analysis of indole alkaloids: Molecular docking and DFT approach
Keywords: هدف; Isoborreverine; FTâIR; FTâRaman; AIM; NBO; Molecular docking;
One pot synthesis of two Mn(II) perchlorate complexes with s-triazine NNN-pincer ligand; molecular structure, Hirshfeld analysis and DFT studies
Keywords: هدف; s-triazine pincer ligand; Mn(II); Hirshfeld; AIM; Self assembly;
mGlu4 allosteric modulation for treating Parkinson's disease
Keywords: هدف; Parkinson's disease; Dyskinesia; Glutamate; Dopamine; mGlu4; 6-OHDA; 6-hydroxydopamine; ADX88178; 4-methyl-N-[5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]pyrimidin-2-amine; AIM; abnormal involuntary movements; CODA-RET; complemented donor acceptor reson
Role of the IL-12/IL-35 balance in patients with Sjögren syndrome
Keywords: هدف; IL-35; IL-12; regulatory T cell; regulatory B cell; Sjögren syndrome; AIM; Ancestry informative marker; ASSESS; Atteinte Systémique et Evolution des patients atteints de Syndrome de Sjögren primitive; BAFF; B cell-activating factor of the TNF family;
Unravelling the nature of binding of cubane and substituted cubanes within cucurbiturils: A DFT and NCI study
Keywords: هدف; AIM; DFT; Host-guest complexes; MESP; Noncovalent interactions;
Association of polymorphisms and reduced expression levels of the NR4A2 gene with Parkinson's disease in a Mexican population
Keywords: هدف; NR4A2 gene; Polymorphisms; Parkinson's disease; Genetics; Association; ACD; Acid citrate dextrose; AIC; Akaike information criteria; AIM; ancestry-informative markers; ASM; automated sequencing method; CI; confidence interval; H; Haplotype; HWE; Hardy-Wei
Stigmatellin Y - An anti-biofilm compound from Bacillus subtilis BR4 possibly interferes in PQS-PqsR mediated quorum sensing system in Pseudomonas aeruginosa
Keywords: هدف; BIC; biofilm inhibitory compound(s); LC-MS/MS; liquid chromatography/tandem mass spectrometry; OPT-BR4; optimized-media-grown BR4; ID-BR4; ideal-media-grown BR4; PQS; Pseudomonas quinolone signal; QS; quorum sensing; RSM; response surface methodology; A
Hydrogen bonding interactions between the organic oxygen/nitrogen monomers of lignite and water molecules: A DFT and AIM study
Keywords: هدف; Lignite monomers; Organic oxygen/nitrogen; Hydrogen bonding interactions; DFT; AIM;
Synthesis, experimental and theoretical characterization of a Mn(II) complex of N,Nâ²-dipyridoxyl(1,2-diaminobenzene)
Keywords: هدف; Pyridoxal; Schiff-base; 1,2-diaminobenzene; DFT; Mn; AIM;
Investigation of 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one: Crystal structure, AIM and NBO analysis
Keywords: هدف; Xanthene; Hirshfeld surface; Intermolecular interactions; PIXEL; AIM; NBO;
Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl)acrylic acid through AIM, NBO,FT-IR, FT-Raman, UV and HOMO-LUMO analyses, and molecular docking
Keywords: هدف; H-bond; Vibrational analysis; AIM; NBO; Molecular docking;
Altered adenosine 2A and dopamine D2 receptor availability in the 6-hydroxydopamine-treated rats with and without levodopa-induced dyskinesia
Keywords: هدف; A2AR; Adenosine 2A receptor; AIM; abnormal involuntary movement; ANOVA; analysis of variance; BPND; non-displaceable binding potential; CNS; central nervous system; D2R; dopamine type 2 receptor; L-DOPA; levodopa; LID; levodopa-induced dyskinesia; MRTM; I
An investigation on the particulate number and size distributions over the whole engine map from an optimized combustion strategy combining RCCI and dual-fuel diesel-gasoline
Keywords: هدف; Reactivity controlled compression ignition; Dual-fuel combustion; Dual-mode; EURO VI emissions; Efficiency; Engine map; AIM; Aerosol Instrument Manager; ASTM; American Society of Testing and Materials; ATDC; after top dead center; BDC; bottom dead center;
The effects of fluorine substitution on the chemical properties and inhibitory capacity of Donepezil anti-Alzheimer drug; density functional theory and molecular docking calculations
Keywords: هدف; Alzheimer disease; Donepezil; Fluorination; Molecular docking; Density functional theory; AIM; NBO;
Inflammasomes in the lung
Keywords: هدف; AAD; allergic airways disease; AHR; airways hyperresponsiveness; AIM; absent in melanoma; ALI; acute lung injury; Alum; aluminium hydroxide; ARDS; acute respiratory distress syndrome; BALF; bronchoalveolar lavage fluid; CAP; community acquired pneumonia;
Structural Biology of the Cvt Pathway
Keywords: هدف; Cvt; cytoplasm-to-vacuole targeting; Atg; autophagy-related; PAS; pre-autophagosomal structure; CC; coiled-coil; AIM; Atg8-family interacting motif; LIR; LC3 interacting region; 11BR; Atg11 binding region; EM; electron microscopy; ABD; Ams1 binding domain
First principles studies of hydrogen insertion effects on magnetic properties, bonding and structure reordering of UZr2
Keywords: هدف; Uranium intermetallics; Hydrides; Magnetism; DFT; AIM; ASW; PAW-GGA;
Exploring the pnicogen bond non-covalent interactions in 4-XPhNH2:PFnH3-n complexes (n = 1-3, X = H, F, CN, CHO, NH2, CH3, NO2 and OCH3)
Keywords: هدف; PFnH3-n; Pnicogen bond; Binding energy; NBO; AIM; NMR; Dispersion;
SSP3: AIM implementation of Shared Socioeconomic Pathways
Keywords: هدف; SSPs; Socioeconomic scenarios; AIM; Computable general equilibrium model; Integrated assessment model; Climate mitigation;
Synthesis, structural and spectroscopic features, and investigation of bioactive nature of a novel organic-inorganic hybrid material 1H-1,2,4-triazole-4-ium trioxonitrate
Keywords: هدف; Hirshfeld surface; Crystal structure; HOMO-LUMO; Antioxidant activity; Molecular docking; AIM;
Theoretical study on interactions between Trifluoromethanesulfonate (Triflate) based ionic liquid and thiophene
Keywords: هدف; ILs; ionic liquids; [EMIM]+; Â 1-ethyl-3-methylimidazolium cation; [EPY]+; Â 1-ethylpyridinium cation; [EPYRO]+; Â 1-ethyl-1-methylpyrrolidinium cation; [EPIP]+; Â 1-ethyl-1-methylpiperidinium cation; [OTf]â; Â trifluoromethanesulfonate anion; [EMIM]+[O
The electronic and structural responses of B12N12 nanocage toward the adsorption of some nonpolar X2 molecules: XÂ =Â (Li, Be, B, N, O, F, Cl, Br, I): A DFT approach
Keywords: هدف; B12N12; Nonpolar molecules; Adsorption; DFT; AIM;
Epimeric and anomeric relationship of octyl-α-d-gluco/galactosides: Insight from density functional theory and atom in molecules studies
Keywords: هدف; α-d-Glucoside; α-d-Galactoside; Hydrogen bonding; DFT; AIM;
Molecular interactions between 1-butyl-3-methylimidazolium tetrafluoroborate and model naphthenic acids: A DFT study
Keywords: هدف; NAs; naphthenic acids; ILs; ionic liquids; [BMIM][BF4]; 1-butyl-3-methylimidazolium tetrafluoroborate; CHCA; cyclohexanecarboxylic acid; CPCA; cyclopentanecarboxylic acid; BA; benzoic acid; CHPA; cyclohexanepentanoic acid; CHDCA; 1,4-cyclohexanedicarboxyl
A hybrid MP2/DFT scheme for N-Nitroso-N-(2-chloroethyl)-Nâ²-sulfamoylprolinate/β-cyclodextrin supramolecular structure: AIM, NBO analysis
Keywords: هدف; β-Cyclodextrin; HOMO-LUMO analysis; ONIOM; PM7; MP2; AIM;
Estimation of non-covalent CHâ¯Ï, Ïâ¯Ï (chelate ring) and hydrogen bonding interactions in vanadium(V) Schiff base complexes: Methylene spacer regulated variation in self-assembly
Keywords: هدف; Vanadium(V); Schiff base; Non-covalent interactions; DFT; AIM; MEP;
Inflammasomes and type 2 diabetes: An updated systematic review
Keywords: هدف; AIM; Absent In Melanoma; ASC; Apoptosis-associated Speck-like protein; ATF6; Activating Transcription Factor 6; CARD; Caspase Activation and Recruitment Domain; DAMPs; Damage Associated Molecular Patterns; DIO; Diet Induced Obese; IAPP; Islet Amyloid Poly
Assessment of solvent effects on the interaction of Carmustine drug with the pristine and COOH-functionalized single-walled carbon nanotubes: A DFT perspective
Keywords: هدف; Drug adsorption; DFT method; AIM; NBO; SWCNT; f-SWCNT;
Intermolecular interaction in nucleobases and dimethyl sulfoxide/water molecules: A DFT, NBO, AIM and NCI analysis
Keywords: هدف; Nucleobases; DFT; AIM; Solvents; Non-covalent interactions;