| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds
|
Zierkiewicz, Wiktor
|
|
2016
|
135 |
9 |
p. 1-11
|
artikel
|
| 2 |
Ab initio studies of the structures and vibrational spectra of the hydrogen halide and lithium halide homo- and heterodimers and some mixed hydrogen halide/lithium halide heterodimers
|
Esterhuysen, Catharine
|
|
2016
|
135 |
9 |
p. 1-15
|
artikel
|
| 3 |
Accelerating the computation of bath spectral densities with super-resolution
|
Markovich, Thomas
|
|
2016
|
135 |
9 |
p. 1-8
|
artikel
|
| 4 |
A qualitative model to identify non-radiative decay channels: the spiropyran as case study
|
Savarese, Marika
|
|
2016
|
135 |
9 |
p. 1-7
|
artikel
|
| 5 |
A theoretical study on the spectroscopy, structure, and stability of C2H3NS molecules
|
Gronowski, Marcin
|
|
2016
|
135 |
9 |
p. 1-12
|
artikel
|
| 6 |
Calculated bond dissociation energies and enthalpy of formation of α-amino acid radicals
|
Uddin, Kabir M.
|
|
2016
|
135 |
9 |
p. 1-13
|
artikel
|
| 7 |
Competition for water between protein (from Haloferax mediterranei) and cations $$\hbox {Na}^+$$Na+ and $$\hbox {K}^+$$K+: a quantum approach to problem
|
Ferrer, Juan
|
|
2016
|
135 |
9 |
p. 1-8
|
artikel
|
| 8 |
Evaluation of ReaxFF-lg force fields for use in molecular dynamics simulations of sucrose
|
Weingarten, N. Scott
|
|
2016
|
135 |
9 |
p. 1-9
|
artikel
|
| 9 |
Exact exchange–correlation functional for the infinitely stretched hydrogen molecule
|
Matito, E.
|
|
2016
|
135 |
9 |
p. 1-4
|
artikel
|
| 10 |
Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition
|
Ruiz, Isela
|
|
2016
|
135 |
9 |
p. 1-11
|
artikel
|
| 11 |
Insights on the structural and electronic properties of ScCn+, YCn+, LaCn+ (n = 3–6) systems
|
Osorio, Edison
|
|
2016
|
135 |
9 |
p. 1-10
|
artikel
|
| 12 |
Molecular aspects of squaraine dyes aggregation and its influence on spectroscopic properties
|
Kaczmarek-Kedziera, Anna
|
|
2016
|
135 |
9 |
p. 1-17
|
artikel
|
| 13 |
Molecular docking-based screening of newly designed coumarin derivatives with potential antifungal activity against lanosterol 14 α-demethylase
|
Villaseñor-Granados, Tayde
|
|
2016
|
135 |
9 |
p. 1-16
|
artikel
|
| 14 |
Polyalanine α-helix microsolvation: assessing the energy of the peptide desolvation penalty with density functional theory
|
Ireta, Joel
|
|
2016
|
135 |
9 |
p. 1-7
|
artikel
|
| 15 |
Polynuclear Li12F13− anion as a steric shielding agent with respect to selected metal ions
|
Czapla, Marcin
|
|
2016
|
135 |
9 |
p. 1-8
|
artikel
|
| 16 |
Sensing the active site properties of enzymes as a function of the size of an effective peptidic environment using DFT reactivity parameters
|
Lozano-Espinosa, Mayra
|
|
2016
|
135 |
9 |
p. 1-13
|
artikel
|
| 17 |
Spin polarization in SCC-DFTB
|
Melix, Patrick
|
|
2016
|
135 |
9 |
p. 1-6
|
artikel
|
| 18 |
Static and dynamic polarizabilities of oligothiophenes
|
Pedroza-Montero, Jesús N.
|
|
2016
|
135 |
9 |
p. 1-9
|
artikel
|
| 19 |
Structure and bonding in WCn (n = 2–5) clusters
|
Flórez, Elizabeth
|
|
2016
|
135 |
9 |
p. 1-9
|
artikel
|
| 20 |
The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint
|
Geerlings, Paul
|
|
2016
|
135 |
9 |
p. 1-8
|
artikel
|
| 21 |
The influence of π-conjugation framework on intramolecular proton transfer and Stokes shift in 1,8-Dihydroxydibenzo[a,c]phenazine molecule: a DFT and TD-DFT study
|
Ma, Chi
|
|
2016
|
135 |
9 |
p. 1-8
|
artikel
|
| 22 |
Theoretical elucidation of the metabolic mechanisms of phenothiazine neuroleptic chlorpromazine catalyzed by cytochrome P450 isoenzyme 1A2
|
Xue, Zhiyu
|
|
2016
|
135 |
9 |
p. 1-14
|
artikel
|
| 23 |
Unexpected cold curve sensitivity to GGA exchange form
|
Trickey, S. B.
|
|
2016
|
135 |
9 |
p. 1-7
|
artikel
|
| 24 |
Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine–Cytosine stacked dimer in water solution
|
Cerezo, Javier
|
|
2016
|
135 |
9 |
p. 1-16
|
artikel
|
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