| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion
|
Arya, Mina
|
|
2018
|
137 |
11 |
p. 1-14
|
artikel
|
| 2 |
A reversible numerical integrator of the isokinetic equations of motion
|
Laikov, Dimitri N.
|
|
2018
|
137 |
11 |
p. 1-9
|
artikel
|
| 3 |
Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method
|
Heßelmann, Andreas
|
|
2018
|
137 |
11 |
p. 1-13
|
artikel
|
| 4 |
Computational characterization of the herbicide metolachlor and its mono-hydroxylated photodegradation products
|
Salta, Zoi
|
|
2018
|
137 |
11 |
p. 1-12
|
artikel
|
| 5 |
Computational study of mbandakamine A: a dimeric naphthylisoquinoline alkaloid with antimalarial activity
|
Bilonda, Mireille K.
|
|
2018
|
137 |
11 |
p. 1-18
|
artikel
|
| 6 |
Computational study on ionic and ion pair methylation reactions of enethiolates and their lithium salts
|
Jayasree, Elambalassery G.
|
|
2018
|
137 |
11 |
p. 1-13
|
artikel
|
| 7 |
Critical assessment of charge transfer estimates in non-covalent graphene doping
|
Gerber, Iann C.
|
|
2018
|
137 |
11 |
p. 1-7
|
artikel
|
| 8 |
De glaciēbus or deductive molecular mechanics of ice polymorphs
|
Tchougréeff, Andrei L.
|
|
2018
|
137 |
11 |
p. 1-17
|
artikel
|
| 9 |
Describing transition metal homogeneous catalysis using the random phase approximation
|
Chedid, Julianna
|
|
2018
|
137 |
11 |
p. 1-11
|
artikel
|
| 10 |
Full-potential DFT study of CO dissociation on Fe–Cu cluster
|
Farsad, Maryam
|
|
2018
|
137 |
11 |
p. 1-9
|
artikel
|
| 11 |
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis
|
Gentile, Francesco Silvio
|
|
2018
|
137 |
11 |
p. 1-10
|
artikel
|
| 12 |
ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure
|
Misquitta, Alston J.
|
|
2018
|
137 |
11 |
p. 1-20
|
artikel
|
| 13 |
Multiple bond breaking with APSG-based correlation methods: comparison of two approaches
|
Margócsy, Ádám
|
|
2018
|
137 |
11 |
p. 1-13
|
artikel
|
| 14 |
On the theoretical rationalization of intermolecular interactions: insights from DFT energy partitioning schemes
|
Alipour, Mojtaba
|
|
2018
|
137 |
11 |
p. 1-14
|
artikel
|
| 15 |
Pentacoordinated, square pyramidal cationic PCP Ni(II) pincer complexes: ELF and QTAIM topological analyses of nickel–triflate interactions
|
Lepetit, Christine
|
|
2018
|
137 |
11 |
p. 1-22
|
artikel
|
| 16 |
Rational design of diketopyrrolopyrrole-based multifunctional materials for organic light-emitting diodes and organic solar cells
|
Jin, Ruifa
|
|
2018
|
137 |
11 |
p. 1-9
|
artikel
|
| 17 |
Scalars, vectors and tensors evolving from slabs to bulk
|
Rérat, Michel
|
|
2018
|
137 |
11 |
p. 1-9
|
artikel
|
| 18 |
Simultaneous oxygen and boron trifluoride functionalization of hexagonal boron nitride: a designer cathode material for energy storage
|
Németh, Károly
|
|
2018
|
137 |
11 |
p. 1-10
|
artikel
|
| 19 |
Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C–H bond activation
|
Silva, Telles Cardoso
|
|
2018
|
137 |
11 |
p. 1-13
|
artikel
|
| 20 |
The inverse boundary value problem: application in many-body perturbation theory
|
Surján, Péter R.
|
|
2018
|
137 |
11 |
p. 1-4
|
artikel
|
| 21 |
The molecular electrostatic potential analysis of solutes and water clusters: a straightforward tool to predict the geometry of the most stable micro-hydrated complexes of β-propiolactone and formamide
|
Kalai, Cairedine
|
|
2018
|
137 |
11 |
p. 1-20
|
artikel
|
| 22 |
Theoretical simulation of experimental imaging results for the isotopic H + CH4/CD4 reactions
|
Espinosa-Garcia, Joaquin
|
|
2018
|
137 |
11 |
p. 1-7
|
artikel
|
| 23 |
Time-independent density functional theory for degenerate excited states of Coulomb systems
|
Ayers, P. W.
|
|
2018
|
137 |
11 |
p. 1-6
|
artikel
|
| 24 |
Validation of approximate nonempirical scoring model for menin-mixed lineage leukemia inhibitors
|
Jedwabny, Wiktoria
|
|
2018
|
137 |
11 |
p. 1-11
|
artikel
|
Tijdschrift beschrijving