| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities
|
Finzel, Kati
|
|
2018
|
137 |
3 |
p. 1-6
|
artikel
|
| 2 |
C → N coordination bonds in (CCC) → N+ ← (L) complexes
|
Patel, Neha
|
|
2018
|
137 |
3 |
p. 1-10
|
artikel
|
| 3 |
Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the $$\pi \pi ^*/n\pi ^*$$ππ∗/nπ∗ decay of thymine
|
Liu, Yanli
|
|
2018
|
137 |
3 |
p. 1-11
|
artikel
|
| 4 |
Core excitations of the solid oxygen ε phase: periodic hybrid density functional theory studies with localized atomic basis
|
Ramírez-Solís, Alejandro
|
|
2018
|
137 |
3 |
p. 1-8
|
artikel
|
| 5 |
DFT rationalization of the room-temperature luminescence properties of Ru(bpy)32+ and Ru(tpy)22+: 3MLCT–3MC minimum energy path from NEB calculations and emission spectra from VRES calculations
|
Soupart, Adrien
|
|
2018
|
137 |
3 |
p. 1-11
|
artikel
|
| 6 |
Energy decomposition analysis of the intermolecular interaction energy between different gas molecules (H2, O2, H2O, N2, CO2, H2S, and CO) and selected Li+-doped graphitic molecules: DF-SAPT (DFT) calculations
|
Bamdad, Mahdiyeh
|
|
2018
|
137 |
3 |
p. 1-12
|
artikel
|
| 7 |
Importance of one-parameter hybrid exchange-correlation functionals in band gaps of transition metal and metalloid oxides
|
Navarrete-López, Alejandra M.
|
|
2018
|
137 |
3 |
p. 1-12
|
artikel
|
| 8 |
On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin–spin coupling constants: some difficult cases
|
Faber, Rasmus
|
|
2018
|
137 |
3 |
p. 1-14
|
artikel
|
| 9 |
Quantum chemistry as a tool to assess energetic and spectroscopic properties of C1 and C2 hydrocarbons in MOF-74-Mg
|
Degaga, Gemechis D.
|
|
2018
|
137 |
3 |
p. 1-18
|
artikel
|
| 10 |
Role and nature of halogen bonding in inhibitor⋅⋅⋅receptor complexes for drug discovery: casein kinase-2 (CK2) inhibition as a case study
|
Ibrahim, Mahmoud A. A.
|
|
2018
|
137 |
3 |
p. 1-10
|
artikel
|
| 11 |
Spin–spin coupling constants in $$\hbox {HC}{\equiv }\hbox {CXH}_3$$HC≡CXH3 molecules; $$\hbox {X}{=}\hbox {C}$$X=C, Si, Ge, Sn and Pb
|
Jakubowska, Katarzyna
|
|
2018
|
137 |
3 |
p. 1-11
|
artikel
|
| 12 |
Structural and optical properties of Ni atoms and $$\hbox {Ni}_{55}$$Ni55 cluster adsorbed on a rutile $$\hbox {TiO}_{2}$$TiO2 (110) surface
|
Castillo-Robles, José M.
|
|
2018
|
137 |
3 |
p. 1-11
|
artikel
|
| 13 |
The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations
|
Segarra-Martí, Javier
|
|
2018
|
137 |
3 |
p. 1-11
|
artikel
|
| 14 |
The isotope effect on charge transport for bithiophene and di(n-hexyl)-bithiophene: impacts of deuteration position, deuteration number and side chain substitution position
|
Jiang, Yuqian
|
|
2018
|
137 |
3 |
p. 1-8
|
artikel
|
| 15 |
The melting limit in sodium clusters
|
Vásquez-Pérez, José Manuel
|
|
2018
|
137 |
3 |
p. 1-8
|
artikel
|
| 16 |
The optical properties of adenine cation in different oligonucleotides: a PCM/TD-DFT study
|
Martinez-Fernandez, Lara
|
|
2018
|
137 |
3 |
p. 1-10
|
artikel
|
| 17 |
Theoretical calculation of NMR shifts in newly developed antibacterial 4-formylbenzoic acid-based thiazoles
|
Baranowska-Łączkowska, Angelika
|
|
2018
|
137 |
3 |
p. 1-10
|
artikel
|
| 18 |
The oxidation of methanol on hydroxylated m-ZrO2(− 1 1 1): a first-principles study
|
Li, Yan
|
|
2018
|
137 |
3 |
p. 1-9
|
artikel
|
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