Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 1
Results: 45
Theoretical design study on photophysical property on oligomers based on spirobifluorene and carbazole-triphenylamine for PLED applications.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 139, doi. 10.1007/s00894-012-1529-6
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MD simulation of self-diffusion and structure in some n-alkanes over a wide temperature range at high pressures.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 73, doi. 10.1007/s00894-012-1514-0
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Sequence selectivity of azinomycin B in DNA alkylation and cross-linking: a QM/MM study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 383, doi. 10.1007/s00894-012-1557-2
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Performance comparison of computational methods for modeling alpha-helical structures.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 193, doi. 10.1007/s00894-012-1531-z
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A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO bond upon the formation of the molecule-cation interaction between Na and the nitro group of nitrotriazole or its methyl derivatives.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 453, doi. 10.1007/s00894-012-1573-2
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Computer simulation based selection of optimal monomer for imprinting of tri-O-acetiladenosine in polymer matrix: vacuum calculations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 359, doi. 10.1007/s00894-012-1561-6
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Theoretical studies on the crystal structure, thermodynamic properties, detonation performance and thermal stability of cage-tetranitrotetraazabicyclooctane as a novel high energy density compound.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 57, doi. 10.1007/s00894-012-1522-0
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Discovery of novel low-molecular-weight HIV-1 inhibitors interacting with cyclophilin A using in silico screening and biological evaluations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 465, doi. 10.1007/s00894-012-1560-7
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Density functional study on the adsorption of the drug isoniazid onto pristine and B-doped single wall carbon nanotubes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 215, doi. 10.1007/s00894-012-1534-9
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Computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 131, doi. 10.1007/s00894-012-1533-x
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Density functional theory study on the reaction mechanism of synthesizing 1,3-dimethyl-2-imidazolidinone by urea method.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 49, doi. 10.1007/s00894-012-1499-8
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Conformational entropy of a polymer chain grafted to rough surfaces.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 337, doi. 10.1007/s00894-012-1546-5
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In silico structural and functional analysis of the human TOPK protein by structure modeling and molecular dynamics studies.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 407, doi. 10.1007/s00894-012-1566-1
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Carbon nanotube functionalization with carboxylic derivatives: a DFT study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 391, doi. 10.1007/s00894-012-1569-y
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Modeling the structure and proton transfer pathways of the mutant His-107-Tyr of human carbonic anhydrase II.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 289, doi. 10.1007/s00894-012-1549-2
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Rectifying behavior of charge transfer complexes of tetrakis(dimethylamino)ethene with acceptor molecules: a theoretical study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 65, doi. 10.1007/s00894-012-1523-z
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Density functional investigation of CO adsorption on Ni-doped single-walled armchair (5,5) boron nitride nanotubes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 239, doi. 10.1007/s00894-012-1537-6
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Anion recognition by azophenol thiourea-based chromogenic sensors: a combined DFT and molecular dynamics investigation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 205, doi. 10.1007/s00894-012-1530-0
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A density functional theory analysis for the adsorption of the amine group on graphene and boron nitride nanosheets.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 321, doi. 10.1007/s00894-012-1539-4
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Electric field effect on the zigzag (6,0) single-wall BCN nanotube for use in nano-electronic circuits.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 97, doi. 10.1007/s00894-012-1526-9
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A plausible explanation for enhanced bioavailability of P-gp substrates in presence of piperine: simulation for next generation of P-gp inhibitors.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 227, doi. 10.1007/s00894-012-1535-8
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Periodic density functional theory study of the high-pressure behavior of energetic crystalline 1,4-dinitrofurazano[3, 4-b]piperazine.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 305, doi. 10.1007/s00894-012-1547-4
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Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, nitroso- and nitrotriazolones.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 33, doi. 10.1007/s00894-012-1515-z
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Quantum chemical investigation of the intra- and intermolecular proton transfer reactions and hydrogen bonding interactions in 4-amino-5-(2-hydroxyphenyl)-2 H-1,2,4-triazole-3(4 H)-thione.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 397, doi. 10.1007/s00894-012-1567-0
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A DFT study on the mechanisms for the cycloaddition reactions between 1−aza-2-azoniaallene cations and acetylenes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 83, doi. 10.1007/s00894-012-1521-1
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Dependence of the optical absorption and Na binding energies of coumarin-crown ethers on the size and attachment position of ether ring: density functional investigation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 173, doi. 10.1007/s00894-012-1500-6
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A comparative study of semi-squaraine and squaraine dyes using computational techniques: tuning the charge transfer/biradicaloid character by substitution.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 275, doi. 10.1007/s00894-012-1543-8
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A new interaction mechanism of LiNH with MgH: magnesium bond.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 247, doi. 10.1007/s00894-012-1538-5
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Molecular modeling to investigate the binding of Congo red toward GNNQQNY protofibril and in silico virtual screening for the identification of new aggregation inhibitors.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 151, doi. 10.1007/s00894-012-1532-y
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Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 315, doi. 10.1007/s00894-012-1545-6
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Theoretical study of the triangular bonding complex formed by carbon tetrabromide, a halide, and a solvent molecule in the gas phase.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 299, doi. 10.1007/s00894-012-1518-9
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Low-energy conformers of pamidronate and their intramolecular hydrogen bonds: a DFT and QTAIM study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 427, doi. 10.1007/s00894-012-1564-3
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Ab initio study of weakly bound halogen complexes: RX⋯PH.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 329, doi. 10.1007/s00894-012-1551-8
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Probing the structural and electronic properties of aluminum-sulfur AlS (2 ≤ n + m ≤ 6) clusters and their oxides.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 263, doi. 10.1007/s00894-012-1544-7
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Insight into substituent effects in Cal-B catalyzed transesterification by combining experimental and theoretical approaches.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 349, doi. 10.1007/s00894-012-1552-7
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A flexible-protein molecular docking study of the binding of ruthenium complex compounds to PIM1, GSK-3β, and CDK2/Cyclin A protein kinases.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 371, doi. 10.1007/s00894-012-1555-4
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Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 179, doi. 10.1007/s00894-012-1527-8
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Prodrugs of fumarate esters for the treatment of psoriasis and multiple sclerosis-a computational approach.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 439, doi. 10.1007/s00894-012-1554-5
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Hydrogen dissociation on diene-functionalized carbon nanotubes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 255, doi. 10.1007/s00894-012-1542-9
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Stress-induced activation of decomposition of organic explosives: a simple way to understand.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 477, doi. 10.1007/s00894-012-1575-0
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Structural phase transition of CdTe: an ab initio study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 421, doi. 10.1007/s00894-012-1568-z
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Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 109, doi. 10.1007/s00894-012-1519-8
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Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 1, doi. 10.1007/s00894-012-1667-x
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Theoretical investigation on the structure and thermodynamic properties of the 2,4-dinitroimidazole complex with methanol.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 163, doi. 10.1007/s00894-012-1524-y
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Structure-based design of nitrogen-linked macrocyclic kinase inhibitors leading to the clinical candidate SB1317/TG02, a potent inhibitor of cyclin dependant kinases (CDKs), Janus kinase 2 (JAK2), and Fms-like tyrosine kinase-3 (FLT3).
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 119, doi. 10.1007/s00894-012-1528-7
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