On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4320-0
- By:
- Publication type:
- Article
Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 3
Results: 23
1
2
Electronic structure of polythiophene gas sensors for chlorinated analytes.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4287-x
- By:
- Publication type:
- Article
3
Site-directed mutations of anti-amantadine scFv antibody by molecular dynamics simulation: prediction and validation.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4286-y
- By:
- Publication type:
- Article
4
A computational study of thiol-containing cysteine amino acid binding to Au6 and Au8 gold clusters.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4312-0
- By:
- Publication type:
- Article
5
The diffusion, structural relaxation, and fragility of [VIO2+][Tf2N−]2 ionic liquid.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4317-8
- By:
- Publication type:
- Article
6
DFT study on tautomerism and natural bond orbital analysis of 4-substituted 1,2,4-triazole and its derivatives: solvation and substituent effects.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4316-9
- By:
- Publication type:
- Article
7
DDAPRED: a computational method for predicting drug repositioning using regularized logistic matrix factorization.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4315-x
- By:
- Publication type:
- Article
8
Experimental and theoretical studies of electrochemical oxidation of nicotinamide adenine dinucleotide at the modified SWCNT and graphene oxide.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4314-y
- By:
- Publication type:
- Article
9
Towards an unified chemical model of secondary bonding.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-019-4283-1
- By:
- Publication type:
- Article
10
Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4313-z
- By:
- Publication type:
- Article
11
Structure and electronic spectra of neutral and protonated forms of anticonvulsant drug lamotrigine.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-019-4266-2
- By:
- Publication type:
- Article
12
Vibrational, thermodynamic, and dielectric properties of ε-CL-20: first-principles calculations.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4311-1
- By:
- Publication type:
- Article
13
Effects of boron doping on structural, electronic, elastic, and optical properties of energetic crystal 2,6-diamino-3,5-dinitropyrazine-1-oxide: a theoretical study using the first principles calculation and Hirshfeld surface analysis.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4310-2
- By:
- Publication type:
- Article
14
Effect of sodium gluconate on molecular conformation of polycarboxylate superplasticizer studied by the molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4309-8
- By:
- Publication type:
- Article
15
The high covalence of metal-ligand bonds as stability limiting factor: the case of Rh(IX)O4+ and Rh(IX)NO3.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4308-9
- By:
- Publication type:
- Article
16
Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4305-z
- By:
- Publication type:
- Article
17
Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4304-0
- By:
- Publication type:
- Article
18
Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F−, Cl−, Br−, I−].
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4303-1
- By:
- Publication type:
- Article
19
Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a "weakened" Li+.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4302-2
- By:
- Publication type:
- Article
20
The hydrogen transfer reaction between the substance of triplet state thioxanthone and alkane with sp3 hybridization hydrogen.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4300-4
- By:
- Publication type:
- Article
21
EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4293-z
- By:
- Publication type:
- Article
22
Theoretical study on the gas-phase reaction mechanism of ammonia with nitrous oxide.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 3, p. 1, doi. 10.1007/s00894-020-4291-1
- By:
- Publication type:
- Article
23
If you do not try, you will never know!: Foreword for the Tim Clark 70th Birthday Festschrift.
- Published in:
- 2020
- By:
- Publication type:
- Editorial