نمایش نتایج جستجو برای
نویسنده: Vahidreza Darugar
موارد یافت شده: 47
1 - Supramolecular assembly mediated through NH···OX (X = C, N, P) hydrogen bonds and Y···π (Y = Br, π) contacts: Structural/computational studies of the P(O)(NHC(O)C6H4-3-NO2)(NHC6H4-3-Br)2 phosphoric triamide (چکیده)2 - Effect of external electric and magnetic fields on the structural properties of gold nanoclusters formed during inert-gas condensation process in different environments using molecular dynamics simulations (چکیده)
3 - Conductance characteristics of naphthopyran as a light-sensitive molecular optical junction: a joint NEGF-DFT and TD-DFT study (چکیده)
4 - Structure, Tautomeric, and intramolecular hydrogen bond of Difluorobenzoylacetone; IR, UV, NMR, and quantum calculation studies (چکیده)
5 - Theoretical study on the structure, spectroscopic, and current–voltage behavior of 11-Cis and Trans retinal isomers in rhodopsin (چکیده)
6 - Effect of water and ionic liquid vapors on the structural properties of gold nanoclusters formed during inert-gas condensation process using molecular dynamics simulations (چکیده)
7 - Molecular approach of Au–Stilbene–Au and Au–TCAB–Au molecular optical electronic devices designed for organic light-sensitive circuits (چکیده)
8 - Influence of fluorine substitution on the molecular structure, vibrational assignment, Cu–O bond strength and biological properties by comparing copper (II) trifluorobenzoylacetonate and benzoylacetonate complexes (چکیده)
9 - The effect of alkyl substituents in the β-side on the conformation, molecular structure, and copper-oxygen bond strength of bis(β-diketonato)copper(II) complexes by DFT results and experimental vibrational and UV spectra (چکیده)
10 - Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3) (چکیده)
11 - Tautomerism in pyridinyl methyl β-diketones in the liquid and the solid state; a combined computational and experimental study (چکیده)
12 - Tautomerism of pyridinylbutane‐1,3‐diones: An NMR and DFT study (چکیده)
13 - Electronic transport on the two state “ON–OFF” of 1,3,3-trimethylindolino-6′-nitrobenzopyrylospiran as a light-driven molecular optical switch: A first-principle study (چکیده)
14 - First-principle study of the current–voltage on the β-diketones with alkyl and methoxy groups at the beta position as molecular switches (چکیده)
15 - Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features – Computational/database and experimental (چکیده)
16 - Structural and vibrational investigation of Cis–Trans isomers of potent insecticide allethrin (چکیده)
17 - Authentication of potential energy distribution by VEDA in vibrational assignment some of copper (II) of β-diketone complexes (چکیده)
18 - First-principle study on the conductance performance of Salicylidene Ethylamine molecular optical switch and its alkyl halide derivatives (چکیده)
19 - Electrical transport and NDR property on the cis–trans photo-isomerization of (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate as an optical molecular switch; A DFT-NEGF study (چکیده)
20 - Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations (چکیده)
21 - Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(α-cyanoacetylacetonate)iron(III):An experimental and theoretical study (چکیده)
22 - Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration (چکیده)
23 - Molecular structure, intramolecular hydrogen bond strength, vibrational assignment, and spectroscopic insight of 4-phenylamino-3-penten-2-one and its derivatives: A theoretical and experimental study (چکیده)
24 - Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study (چکیده)
25 - Electronic transport behavior of 1-(Phenyldiazenyl)naphthalen-2-ol and its derivatives as optical molecular switches: A first-principles approach (چکیده)
26 - Isomerism, conformation, and structure of Bis(4,4-dimethyl-1-phenylpentane-1,3-dionato)copper(II); A theoretical and spectroscopy approach (چکیده)
27 - Synthesis, structure, tautomerism, intramolecular hydrogen bond, and vibrational assignment of 3-nitroso-2,4-pentanedione: A theoretical and experimental approach (چکیده)
28 - Conformations, molecular structure, and N–H⋯O hydrogen bond strength in 4-Alkylamino-3-penten-2-ones (چکیده)
29 - مطالعه نظری و تجربی تاتومری مشتقات هالوژنه پارا تری فلوئوروبنزوئیل استون به کمک نظریه تابعی - چگالی و طیف سنجی ارتعاشی (چکیده)
30 - Conformation, molecular structure, and vibrational assignment of bis(3,5-heptanedionato)copper(II) (چکیده)
31 - بررسی جذبCO در نانوساختارهای کبالت با استفاده از تئوری تابعی چگالی -DFT-: فازهای کریستالی مکعبی و هگزاگونال (چکیده)
32 - Estimating the intramolecular hydrogen bonds strength in the O-H…O=C systems using experimental 1H NMR results and QTAIM calculations (چکیده)
33 - Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates (چکیده)
34 - Tautomeric Equilibria Studies by UV-Vis Spectroscopy in β-diketones (چکیده)
35 - Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring in some β-diketones and schiff bases (چکیده)
36 - Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone (A Theoretical and Experimental Study) (چکیده)
37 - تاتومری و قدرت پیوند هیدروژنی درون مولکولی پارا کلر بنزوئیل استون بوسیله محاسبات کوانتومی - و نتایج طیف سنجی (چکیده)
38 - Conventional and Unconventional Intramolecular Hydrogen Bonding in some Beta-diketones (چکیده)
39 - Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1- phenyl-1,3-butanedione; Experimental and theoretical studies (چکیده)
40 - Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study (چکیده)
41 - Intramolecular hydrogen bond strength in three stable conformers of 2-(((1-phenylethyl) imino) methyl)phenol and itshalogen substitutions, as a Schiff base with chiral carbon; A theoretical study (چکیده)
42 - A first-principles study of aryloxyanthraquinone-based optical molecular switch (چکیده)
43 - Structure and geometry of Tetrakis(thiourea) platinum(II) and its guanine substituted complexes, Anticancer compounds (چکیده)
44 - Conformational stability, and intramolecular hydrogen bonding of Ribose; A DFT calculations (چکیده)
45 - The Cu-O strength of Copper (II) X-benzoylacetonate, X=Cland F; by DFT calculations (چکیده)
46 - Tautomerization and intramolecular hydrogen bond strength of 1-(4- Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione by quantum calculations and experimental spectroscopy (چکیده)
47 - The effect of different Substitutions on the equilibrium constant of 1-Phenyl-1,3- butanedione (چکیده)
