Theoretical studies on the tautomerism of tetrazole selenone.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4377, doi. 10.1007/s00894-013-1941-6
- By:
- Publication type:
- Article
Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 10
Results: 54
1
2
Stabilizing factors of the molecular structure in silicon-based peptidomimetics in gas-phase and water solution. Assessment of the correlation between different descriptors of hydrogen bond strength.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4293, doi. 10.1007/s00894-013-1945-2
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- Publication type:
- Article
3
Direct dynamics simulations of the hydrogen abstraction reaction Cl + CFCFCHOH.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4503, doi. 10.1007/s00894-013-1960-3
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- Publication type:
- Article
4
The physico-chemical 'anatomy' of the tautomerization through the DPT of the biologically important pairs of hypoxanthine with DNA bases: QM and QTAIM perspectives.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4119, doi. 10.1007/s00894-012-1720-9
- By:
- Publication type:
- Article
5
Conformational and NMR study of some furan derivatives by DFT methods.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4591, doi. 10.1007/s00894-013-1964-z
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- Publication type:
- Article
6
Electrode materials for biphenyl-based rectification devices.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4467, doi. 10.1007/s00894-013-1938-1
- By:
- Publication type:
- Article
7
Computational design of a full-length model of HIV-1 integrase: modeling of new inhibitors and comparison of their calculated binding energies with those previously studied.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4349, doi. 10.1007/s00894-013-1943-4
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- Publication type:
- Article
8
A DFT study of adsorption and decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine on Mg(0001) surface.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4459, doi. 10.1007/s00894-013-1942-5
- By:
- Publication type:
- Article
9
Optical chemosensors for Cu(II) ion based on BODIPY derivatives: an experimental and theoretical study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4239, doi. 10.1007/s00894-013-1862-4
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- Publication type:
- Article
10
Accuracy of color prediction of anthraquinone dyes in methanol solution estimated from first principle quantum chemistry computations.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4089, doi. 10.1007/s00894-012-1717-4
- By:
- Publication type:
- Article
11
Nickel/zinc-catalyzed decarbonylative addition of anhydrides to alkynes: A DFT study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4545, doi. 10.1007/s00894-013-1968-8
- By:
- Publication type:
- Article
12
Theoretical study on the adsorption of phenol on activated carbon using density functional theory.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4395, doi. 10.1007/s00894-013-1950-5
- By:
- Publication type:
- Article
13
Theoretical studies of structure, energetics and properties of Ca complexes with alizarin glucoside.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4209, doi. 10.1007/s00894-013-1841-9
- By:
- Publication type:
- Article
14
Computational insight into novel molecular recognition mechanism of different bioactive GAs and the Arabidopsis receptor GID1A.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4613, doi. 10.1007/s00894-013-1971-0
- By:
- Publication type:
- Article
15
Structure-based approach to the design of BakBH3 mimetic peptides with increased helical propensity.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4305, doi. 10.1007/s00894-013-1944-3
- By:
- Publication type:
- Article
16
DFT studies of conversion of methyl chloride and three substituted chloromethyl tetrahydrofuran derivatives during reaction with trimethylamine.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4403, doi. 10.1007/s00894-013-1940-7
- By:
- Publication type:
- Article
17
Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexes.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4575, doi. 10.1007/s00894-013-1974-x
- By:
- Publication type:
- Article
18
Theoretical design of donor-acceptor conjugated copolymers based on furo-, thieno-, and selenopheno[3,4-c] thiophene-4,6-dione and benzodithiophene units for organic solar cells.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4283, doi. 10.1007/s00894-013-1939-0
- By:
- Publication type:
- Article
19
Computational investigation of carbon dioxide absorption in alkanolamine solutions.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4147, doi. 10.1007/s00894-012-1749-9
- By:
- Publication type:
- Article
20
Entropy versus aromaticity in the conformational dynamics of aromatic rings.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4073, doi. 10.1007/s00894-012-1670-2
- By:
- Publication type:
- Article
21
International conference: Modeling & Design of Molecular Materials-MDMM 2012 (September 10-14, 2012, Wrocław, Poland).
- Published in:
- 2013
- By:
- Publication type:
- Editorial
22
Conformation-dependent conductance through a molecular break junction.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4173, doi. 10.1007/s00894-013-1794-z
- By:
- Publication type:
- Article
23
Theoretical investigations on the mechanistic pathway of the thermal rearrangement of substituted N-acyl-2,2-dimethylaziridines.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4603, doi. 10.1007/s00894-013-1959-9
- By:
- Publication type:
- Article
24
Erratum to: Conformation-dependent conductance through a molecular break junction.
- Published in:
- 2013
- By:
- Publication type:
- Correction Notice
25
Ammonium adsorption on Brønsted acidic centers on low-index vanadium pentoxide surfaces.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4487, doi. 10.1007/s00894-013-1951-4
- By:
- Publication type:
- Article
26
Electronic structure theory based study of proline interacting with gold nano clusters.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4099, doi. 10.1007/s00894-012-1711-x
- By:
- Publication type:
- Article
27
Monte carlo study of the percolation in two-dimensional polymer systems.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4251, doi. 10.1007/s00894-013-1892-y
- By:
- Publication type:
- Article
28
The dynamic motion of a M (M = Ca, Yb) atom inside the C ( D) cage: a relativistic DFT study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4521, doi. 10.1007/s00894-013-1958-x
- By:
- Publication type:
- Article
29
Variation of the electronic dipole polarizability on the reaction path.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4203, doi. 10.1007/s00894-013-1812-1
- By:
- Publication type:
- Article
30
Mechanisms on electrical breakdown strength increment of polyethylene by acetophenone and its analogues addition: a theoretical study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4477, doi. 10.1007/s00894-013-1946-1
- By:
- Publication type:
- Article
31
Extending the range of FRET-the Monte Carlo study of the antenna effect.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4195, doi. 10.1007/s00894-013-1810-3
- By:
- Publication type:
- Article
32
Density functional study of bare gold clusters: the ten-vertex neutral system.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4585, doi. 10.1007/s00894-013-1967-9
- By:
- Publication type:
- Article
33
Theoretical study of the kinetics of chlorine atom abstraction from chloromethanes by atomic chlorine.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4181, doi. 10.1007/s00894-013-1779-y
- By:
- Publication type:
- Article
34
Competition between hydrogen bonds and halogen bonds in complexes of formamidine and hypohalous acids.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4529, doi. 10.1007/s00894-013-1969-7
- By:
- Publication type:
- Article
35
Open carbon frameworks - a search for optimal geometry for hydrogen storage.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4079, doi. 10.1007/s00894-012-1700-0
- By:
- Publication type:
- Article
36
Hypothetical in silico model of the early-stage intermediate in protein folding.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4259, doi. 10.1007/s00894-013-1909-6
- By:
- Publication type:
- Article
37
Molecular dynamics simulation of temperature induced unfolding of animal prion protein.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4433, doi. 10.1007/s00894-013-1955-0
- By:
- Publication type:
- Article
38
Effects of trimethylaluminium and tetrakis(ethylmethylamino) hafnium in the early stages of the atomic-layer-deposition of aluminum oxide and hafnium oxide on hydroxylated GaN nanoclusters.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4419, doi. 10.1007/s00894-013-1956-z
- By:
- Publication type:
- Article
39
DPT tautomerization of the long A∙A* Watson-Crick base pair formed by the amino and imino tautomers of adenine: combined QM and QTAIM investigation.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4223, doi. 10.1007/s00894-013-1880-2
- By:
- Publication type:
- Article
40
A comparison of diamino- and diamidocarbenes toward dimerization.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4387, doi. 10.1007/s00894-013-1957-y
- By:
- Publication type:
- Article
41
2,3′-Diamino-4,4′-stilbenedicarboxylic acid sensitizer for dye-sensitized solar cells: quantum chemical investigations.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4561, doi. 10.1007/s00894-013-1953-2
- By:
- Publication type:
- Article
42
Molecular modeling studies give hint for the existence of a symmetric hβR-Gαβγ-homodimer.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4443, doi. 10.1007/s00894-013-1923-8
- By:
- Publication type:
- Article
43
Enhancing and modulating the intrinsic acidity of imidazole and pyrazole through beryllium bonds.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4139, doi. 10.1007/s00894-012-1682-y
- By:
- Publication type:
- Article
44
Molecular dynamics study of Na transportation in a cyclic peptide nanotube and its influences on water behaviors in the tube.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4271, doi. 10.1007/s00894-013-1899-4
- By:
- Publication type:
- Article
45
Perspectives on the reaction force constant.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4111, doi. 10.1007/s00894-012-1713-8
- By:
- Publication type:
- Article
46
Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clusters.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4555, doi. 10.1007/s00894-013-1961-2
- By:
- Publication type:
- Article
47
Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4163, doi. 10.1007/s00894-013-1757-4
- By:
- Publication type:
- Article
48
Distributions of amino acids suggest that certain residue types more effectively determine protein secondary structure.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4337, doi. 10.1007/s00894-013-1911-z
- By:
- Publication type:
- Article
49
Single crystal architecture and absorption spectra of octathio[8]circulene and sym-tetraselenatetrathio[8]circulene: QTAIM and TD-DFT approach.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4511, doi. 10.1007/s00894-013-1962-1
- By:
- Publication type:
- Article
50
Metallobacteriochlorophylls as potential dual agents for photodynamic therapy and chemotherapy.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4155, doi. 10.1007/s00894-012-1747-y
- By:
- Publication type:
- Article