| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational investigation of polypyrrolic macrocyclic actinyl complexes: effects of explicit solvent coordination on structure, vibrational spectra and redox property
|
Qu, Ning
|
|
2016
|
135 |
8 |
p. 1-9
|
artikel
|
| 2 |
A disappearing act performed by magnesium: the nucleotide exchange mechanism of Ran GTPase by quantum mechanics/molecular mechanics studies
|
Mooney, Maura C.
|
|
2016
|
135 |
8 |
p. 1-13
|
artikel
|
| 3 |
Analysis of the topology of the electron density and the reactivity descriptors of biomolecules with insecticide activity
|
Melendez, Francisco J.
|
|
2016
|
135 |
8 |
p. 1-14
|
artikel
|
| 4 |
An identification of the C–C bonding spin adduct in the spin trapping of N-methyl benzohydroxamic acid radical by 5,5-dimethyl-1-pyrroline N-oxide
|
Feng, Wenling
|
|
2016
|
135 |
8 |
p. 1-15
|
artikel
|
| 5 |
Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study
|
Zayed, Ala’ Omar Hasan
|
|
2016
|
135 |
8 |
p. 1-8
|
artikel
|
| 6 |
Average electronic energy is the central quantity in conceptual chemical reactivity theory
|
Franco-Pérez, Marco
|
|
2016
|
135 |
8 |
p. 1-8
|
artikel
|
| 7 |
Can low-barrier hydrogen bond exist in systems with second row elements? An ab initio path integral molecular dynamics study for deprotonated hydrogen sulfide dimer
|
Ogata, Yudai
|
|
2016
|
135 |
8 |
p. 1-11
|
artikel
|
| 8 |
Comments on “On the non-integer number of particles in molecular system domains: treatment and description”
|
Miranda-Quintana, Ramón Alain
|
|
2016
|
135 |
8 |
p. 1-3
|
artikel
|
| 9 |
DFT approaches to transport calculations in magnetic single-molecule devices
|
Martín-Rodríguez, Alejandro
|
|
2016
|
135 |
8 |
p. 1-10
|
artikel
|
| 10 |
DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction
|
de Lima Batista, Ana P.
|
|
2016
|
135 |
8 |
p. 1-8
|
artikel
|
| 11 |
Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives
|
Vacher, Morgane
|
|
2016
|
135 |
8 |
p. 1-11
|
artikel
|
| 12 |
Does DFT+U mimic hybrid density functionals?
|
Verma, Pragya
|
|
2016
|
135 |
8 |
p. 1-15
|
artikel
|
| 13 |
Electron density analysis of bent aromatic molecules: intramolecular interactions in small paracyclophanes
|
Hernández-Trujillo, Jesús
|
|
2016
|
135 |
8 |
p. 1-9
|
artikel
|
| 14 |
Exploring the validity of the Glidewell–Lloyd extension of Clar’s π-sextet rule: assessment from polycyclic conjugated hydrocarbons
|
El Bakouri, Ouissam
|
|
2016
|
135 |
8 |
p. 1-12
|
artikel
|
| 15 |
Gadolinium-doped silicon clusters GdSin (n = 2–9) and their anions: structures, thermochemistry, electron affinities, and magnetic moments
|
Yang, Jucai
|
|
2016
|
135 |
8 |
p. 1-12
|
artikel
|
| 16 |
Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations
|
Zicovich-Wilson, C. M.
|
|
2016
|
135 |
8 |
p. 1-13
|
artikel
|
| 17 |
Intrinsic relative nucleophilicity of indoles
|
Chamorro, Eduardo
|
|
2016
|
135 |
8 |
p. 1-12
|
artikel
|
| 18 |
Ligand modification effects on the electrochromic character of ruthenium sulfoxide complexes: a theoretical perspective
|
Zhang, Lisheng
|
|
2016
|
135 |
8 |
p. 1-11
|
artikel
|
| 19 |
On the choice electronic structure method to calculate the quartic potential energy surface for the vibrational calculation of polyatomic molecules
|
Banik, Subrata
|
|
2016
|
135 |
8 |
p. 1-12
|
artikel
|
| 20 |
Prediction of the solid–solid pressure-induced phase transition in cubic ionic crystals with empirical potentials
|
Cedillo, Andrés
|
|
2016
|
135 |
8 |
p. 1-9
|
artikel
|
| 21 |
Relativistic and electron correlation effects on NMR J-coupling of Sn and Pb containing molecules
|
Giménez, C. A.
|
|
2016
|
135 |
8 |
p. 1-11
|
artikel
|
| 22 |
Solution of the Kohn–Sham equations for many-electron atoms confined by penetrable walls
|
Martínez-Sánchez, Michael-Adán
|
|
2016
|
135 |
8 |
p. 1-10
|
artikel
|
| 23 |
Symmetry-adapted reaction electronic flux in cycloaddition reactions
|
Villegas-Escobar, Nery
|
|
2016
|
135 |
8 |
p. 1-8
|
artikel
|
| 24 |
Theoretical insights into photoinduced proton transfer of 7-hydroxyquinoline via intermolecular hydrogen-bonded wire of mixed methanol and water
|
Kerdpol, Khanittha
|
|
2016
|
135 |
8 |
p. 1-9
|
artikel
|
| 25 |
The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging
|
Maxwell, Peter
|
|
2016
|
135 |
8 |
p. 1-19
|
artikel
|
| 26 |
The role of charge transfer in the photophysics of dithiophene-based (NIADs) fluorescent markers for amyloid-β detection
|
Peccati, Francesca
|
|
2016
|
135 |
8 |
p. 1-12
|
artikel
|
| 27 |
Water-driven stabilization of diphenylalanine nanotube structures
|
Andrade-Filho, T.
|
|
2016
|
135 |
8 |
p. 1-8
|
artikel
|
Tijdschrift beschrijving