| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational UV–Vis spectroscopic study of the chemical speciation of 2-mercaptobenzothiazole corrosion inhibitor in aqueous solution
|
Galvão, Tiago L. P.
|
|
2016
|
135 |
3 |
p. 1-11
|
artikel
|
| 2 |
Adsorption mechanisms of lithium oxides (LixO2) on N-doped graphene: a density functional theory study with implications for lithium–air batteries
|
Lee, Ji Hye
|
|
2016
|
135 |
3 |
p. 1-9
|
artikel
|
| 3 |
A force field for mackinawite surface simulations in an aqueous environment
|
Terranova, Umberto
|
|
2016
|
135 |
3 |
p. 1-9
|
artikel
|
| 4 |
A topological analysis of the bonding in [M2(CO)10] and [M3(μ-H)3(CO)12] complexes (M = Mn, Tc, Re)
|
Maelen, Juan F. Van der
|
|
2016
|
135 |
3 |
p. 1-11
|
artikel
|
| 5 |
Bond breaking in stretched molecules: multi-reference methods versus density functional theory
|
Kedziora, Gary S.
|
|
2016
|
135 |
3 |
p. 1-16
|
artikel
|
| 6 |
Catalysis design: from Ti-bis(enolato-imino) to Ti-bis(enolato-azo) in living olefin polymerization at DFT level
|
Giammarino, Gaetano
|
|
2016
|
135 |
3 |
p. 1-5
|
artikel
|
| 7 |
Computational design of cucurbituril-acene hybrids for the optical detection of cesium ions: DFT and TD-DFT studies
|
Pichierri, Fabio
|
|
2016
|
135 |
3 |
p. 1-11
|
artikel
|
| 8 |
Computational study of the influence of the π-bridge conjugation order of novel molecular derivatives of coumarins for dye-sensitized solar cells using DFT
|
Soto-Rojo, Rody
|
|
2016
|
135 |
3 |
p. 1-7
|
artikel
|
| 9 |
Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states
|
Terrabuio, Luiz Alberto
|
|
2016
|
135 |
3 |
p. 1-18
|
artikel
|
| 10 |
Effects of single water molecule on proton transfer reaction in uracil dimer cation
|
Tachikawa, Hiroto
|
|
2016
|
135 |
3 |
p. 1-9
|
artikel
|
| 11 |
Hydrazine decomposition on a small platinum cluster: the role of N2H5 intermediate
|
Pelegrini, Marina
|
|
2016
|
135 |
3 |
p. 1-12
|
artikel
|
| 12 |
Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen
|
Duke, Brian J.
|
|
2016
|
135 |
3 |
p. 1-9
|
artikel
|
| 13 |
Insights into the use of Au19Cu and Au19Pd clusters for adsorption of trivalent arsenic
|
Cortés-Arriagada, Diego
|
|
2016
|
135 |
3 |
p. 1-13
|
artikel
|
| 14 |
Intermolecular perturbation in the self-assembly of melamine
|
Petelski, A. N.
|
|
2016
|
135 |
3 |
p. 1-13
|
artikel
|
| 15 |
Investigation on the chemical active sites of copper nanoclusters as nanocatalyst for the adsorption of acetylene: calibration of DFT method and basis set
|
Farmanzadeh, Davood
|
|
2016
|
135 |
3 |
p. 1-14
|
artikel
|
| 16 |
Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme
|
Lacivita, Valentina
|
|
2016
|
135 |
3 |
p. 1-13
|
artikel
|
| 17 |
Mechanism studies of the chemoselective ring opening of N-tosyl aziridines with aldehydes catalyzed by an N-heterocyclic carbene under aerobic conditions
|
Liu, Chunhui
|
|
2016
|
135 |
3 |
p. 1-8
|
artikel
|
| 18 |
Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects
|
Marazzi, Marco
|
|
2016
|
135 |
3 |
p. 1-11
|
artikel
|
| 19 |
Non-Born–Oppenheimer electron, nuclear and nuclear–electron second-order density matrices for exactly solvable four-particle model system
|
Ludeña, E. V.
|
|
2016
|
135 |
3 |
p. 1-8
|
artikel
|
| 20 |
On the equivalence of radial potential models for diatomic molecules
|
Ovando, G.
|
|
2016
|
135 |
3 |
p. 1-8
|
artikel
|
| 21 |
On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds
|
Alipour, Mojtaba
|
|
2016
|
135 |
3 |
p. 1-8
|
artikel
|
| 22 |
On the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a DFT study
|
Becerra, Marcos
|
|
2016
|
135 |
3 |
p. 1-11
|
artikel
|
| 23 |
Optimizing link atom parameters for DNA QM/MM simulations
|
Hitzenberger, Manuel
|
|
2016
|
135 |
3 |
p. 1-7
|
artikel
|
| 24 |
Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations
|
Delle Piane, Massimo
|
|
2016
|
135 |
3 |
p. 1-10
|
artikel
|
| 25 |
Quantitative structure–activity relationships to predict sweet and non-sweet tastes
|
Rojas, Cristian
|
|
2016
|
135 |
3 |
p. 1-13
|
artikel
|
| 26 |
Reaction dynamics of $$\hbox {CO}_2$$CO2 in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)
|
Ma, Changru
|
|
2016
|
135 |
3 |
p. 1-7
|
artikel
|
| 27 |
Reparameterization of 12-6 Lennard-Jones potentials based on quantum mechanism results for novel tetrahedral N4 (Td) explosives
|
Zhu, S. S.
|
|
2016
|
135 |
3 |
p. 1-9
|
artikel
|
| 28 |
Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methods
|
Gaspari, Roberto
|
|
2016
|
135 |
3 |
p. 1-6
|
artikel
|
| 29 |
Singlet–triplet excitation energies of substituted phenyl cations: a G4(MP2) and G4 theoretical study
|
Rayne, Sierra
|
|
2016
|
135 |
3 |
p. 1-8
|
artikel
|
| 30 |
Stability of transient Cu+Aβ (1–16) species and influence of coordination and peptide configuration on superoxide formation
|
Mirats, Andrea
|
|
2016
|
135 |
3 |
p. 1-9
|
artikel
|
| 31 |
Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study
|
Suárez, Javier Amaya
|
|
2016
|
135 |
3 |
p. 1-8
|
artikel
|
| 32 |
Studying the binding mechanisms of veratryl alcohol to P. chrysosporium lignin peroxidase: insights from theoretical approaches
|
Recabarren, Rodrigo
|
|
2016
|
135 |
3 |
p. 1-12
|
artikel
|
| 33 |
The electronic states of the neutral vacancy in diamond: a quantum mechanical approach
|
Zelferino, Alessandro
|
|
2016
|
135 |
3 |
p. 1-11
|
artikel
|
| 34 |
Theoretical investigation on the reaction mechanism and kinetics of benzyl alcohol with OH radical
|
Sun, Cuihong
|
|
2016
|
135 |
3 |
p. 1-9
|
artikel
|
| 35 |
Theoretical studies on the hydrolysis mechanism of acetamiprid
|
Si, Huan
|
|
2016
|
135 |
3 |
p. 1-11
|
artikel
|
| 36 |
Theoretical studies on the mechanism of excited-state intramolecular proton transfer in 1,8-dihydroxydibenzo[a,c]phenazine
|
Zhang, Jinglai
|
|
2016
|
135 |
3 |
p. 1-9
|
artikel
|
| 37 |
Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations
|
Chiatti, Fabio
|
|
2016
|
135 |
3 |
p. 1-15
|
artikel
|
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