Keywords: Praziquantel; Mechanochemistry; Solid-state reactions; Polymorphism; Solubility; Bioactivity; Crystal structure solution; DFT-D calculations; Neglected tropical diseases; ASU; Asymmetric Unit; ATR-FTIR; Attenuated Total Reflectance Fourier Transform Infra
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Keywords: DFT calculation; Dispersion correction; DFT-D; 2-aminoethanol; Intermolecular hydrogen bonding; AIM analysis; NBO calculation;
Keywords: Adsorption; Desulfurization; RADS; Transition metals; DFT-D;
Keywords: Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics; AM1; Austin Model 1; ASC; Apparent Surface Charge; BSSE; Basis Set Superposition Error; CAM-B3LYP; Coulomb-Attenuated Method B3LYP; CC; Coupled Cl
Exploring conformational preferences of alanine tetrapeptide by CCSD(T), MP2, and dispersion-corrected DFT methods
Keywords: CCSD(T)/CBS; MP2; DFT-D; Alanine tetrapeptide; Conformational preferences;
Novel cocrystal of N-phthaloyl-β-alanine with 2,2-bipyridyl: Synthesis, computational and free radical scavenging activity studies
Keywords: N-Phthaloyl-β-alanine; 2,2-Bipyridyl; Binding energy; Non-covalent interaction; DFT-D; DPPH radical scavenging activity; IC50 value;
Accurate DFT studies on crystalline network formation of a new Co(II) complex bearing 8-aminoquinoline
Keywords: Cis-[Co(8-aq)2(NCS)2]; 8-Aminoquinoline; DFT-D; Non-covalent interaction; Binding energy;
CO oxidation on single Pd atom embedded defect-graphene via a new termolecular Eley-Rideal mechanism
Keywords: Single Pd atom; CO oxidation; TER mechanism; DFT-D;
Dispersion-corrected DFT study on the structural transformations and absorption properties of crystalline 3â²-Amino-3â²-deoxyadenosine
Keywords: DFT-D; High-pressure; Structural transformation; Electronic structure; Absorption spectra;
Ionization spectroscopies and theoretical calculations of cis and trans 3-fluoro-N-methylaniline-Arn(n = 1,2) van der Waals clusters: Structures and binding energies
Keywords: 3-Fluoro-N-methylaniline; Ar cluster; REMPI; MATI; Binding energy; DFT-D;
Adsorption of 2, 3, 7, 8-tetrachlorodibenzo-p-dioxin (TCDD) on pristine, defected and Al-doped carbon nanotube: A dispersion corrected DFT study
Keywords: Al-doped CNT; TCDD; DFT-D; Adsorption; Hazardous materials;
DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO2 surface
Keywords: Adhesion; Amine; Cohesive film; DFT-D; Diaminoethane; Propylamine; TiO2;
Theoretical investigation of non-covalent interactions and spectroscopic properties of a new mixed-ligand Co(II) complex
Keywords: [Co(pydc)(2-apym)(H2O)2]·H2O; Non-covalent interaction; DFT-D; Binding energy; Charge transfer;
1H NMR and computational studies of the conformations in solution of one host/guest complex formed with an usnic acid tweezer and 2,4,7-trinitro-9-fluorenone (TNF)
Keywords: Stacking; Conformers; NMR; DFT-D;
Mechanistic insights into the Cu(I) oxide-catalyzed conversion of CO2 to fuels and chemicals: A DFT approach
Keywords: Copper oxide; CO2 hydrogenation; Formic acid; DFT-D; Formate;
First principles study on the interfacial properties of NM/graphdiyne (NMÂ =Â Pd, Pt, Rh and Ir): The implications for NM growing
Keywords: Interfacial properties; Graphdiyne; Noble metal; DFT-D;
Substituent effects in Ï-stacking of histidine on functionalized-SWNT and graphene
Keywords: Functionalized-SWNTs; Ï-Ï stacking interactions; Substituent effects; NICS; DFT-D;
Mechanistic insight into the water photooxidation on pure and sulfur-doped g-C3N4 photocatalysts from DFT calculations with dispersion corrections
Keywords: Water photooxidation; Photocatalysis; Graphitic carbon nitride; Reaction mechanism; DFT-D; Sulfur doping
Study of template interactions in MFI and MEL zeolites using quantum methods
Keywords: Template–zeolite interactions; Theoretical modeling; DFT-D; DFTB-LD; Molecular dynamics
Halogen⋯halogen contacts for the stabilization of a new polymorph of 9,10-dichloroanthracene
Keywords: 9,10-Dichloroanthracene; Polymorphism; Molecular conformation; Cl⋯Cl interactions; Halogen-bonding; DFT-D
On the mechanism of Pd(0)-catalyzed coupling of propargylic carbonates with N-tosylhydrazones: density functional theory survey
Keywords: Carbene insertion; DFT-D; C-C coupling; Propargylic carbonates; N-tosylhydrazones;
Insight into the interaction between DNA bases and defective graphenes: Covalent or non-covalent
Keywords: DNA bases; Defective graphene; Noncovalent interaction; DFT-D
The subtle effect of vdW interactions upon the C60 fullerene structure
Keywords: Fullerenes; Dispersion; vdW complexes; DFT-D;
Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations with dispersion corrections
Keywords: Acrolein; Allyl alcohol; Ag(111); Ordered overlayers; DFT-D;
Wogonin hosted @ β-cyclodextrin: Structural, electronic and nuclear studies
Keywords: Wogonin; β-Cyclodextrin; NBO; ONIOM2; M05-2X; DFT-D;
Theoretical investigation of quinone metabolites of dopamine interaction with DNA - Insights into toxicological effects
Keywords: Dopamine; DFT; DFT-D; Carcinogenic; Guanine; Cytosine; Adenine; Thymine; G:C; A:T; Z:P; DNA; deoxyribonucleic acid; ROS; reactive oxygen species; G; guanine; C; cytosine; A; adenine; T; thymine; DA; dopamine; DMQ; quinone metabolites of dopamine; Z; 6-ami
The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene
Keywords: Metal Organic Frameworks; Vanadium; Oxidation catalysis; DFT-D; Epoxidation;
Methylation of benzene by methanol: Single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts
Keywords: Zeolite; H-ZSM-5; H-beta; Methanol; Benzene; Methylation; Kinetics; First principles; DFT-D; Methanol to hydrocarbons;
Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers
Keywords: SAM; self-assembled monolayer; DFT-D; density functional theory plus dispersion; IPECs; intermolecular potential energy curves; BSSE; basis set superposition error; Silyl ions; Perfluorinated self-assembled monolayer; Intermolecular potential energy curve
Gas-phase conformational and intramolecular Ï-Ï interaction studies on some pyrazolo[3,4-d]pyrimidine derivatives
Keywords: Conformational stabilities; Pyrazolo[3,4-d]pyrimidine; DFT-D; M06-2X; Potential energy surface scan; GAUSSIAN 09;
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion
Keywords: Cyclization; Oligomerization; Molecular modeling; DFT-D; MTO; Methanol to olefins; ZSM-5; Zeolite; Chemical kinetics; Dispersion interactions
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
Keywords: Dispersion interaction; Molecular complexes; DFT-D;