| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex
|
Järvinen, Teemu
|
|
2018
|
137 |
7 |
p. 1-8
|
artikel
|
| 2 |
Ab initio static and metadynamics investigations of the Wittig reaction
|
Adda, Abdelghani
|
|
2018
|
137 |
7 |
p. 1-14
|
artikel
|
| 3 |
A computational study of the effect of ionic liquid anions on Reichardt’s dye solvatochromism
|
Pomelli, Christian Silvio
|
|
2018
|
137 |
7 |
p. 1-8
|
artikel
|
| 4 |
A new equation of state for real gases developed into the framework of Bader’s Theory
|
Tantardini, Christian
|
|
2018
|
137 |
7 |
p. 1-6
|
artikel
|
| 5 |
An improved model to calculate equilibrium constants for formation of peroxy radical–water complexes
|
Shirts, Randall B.
|
|
2018
|
137 |
7 |
p. 1-14
|
artikel
|
| 6 |
Application of Hirshfeld surfaces, semiempirical calculations and molecular dynamics analysis to study the intermolecular interactions, reactivity and dynamics of two polyoxometalate compounds
|
Harchani, Ali
|
|
2018
|
137 |
7 |
p. 1-10
|
artikel
|
| 7 |
A theoretical study of the reaction mechanism and rate constant of C4H ($$ {{\tilde{\text{X}}}}^{2} {\varSigma^{ + }} $$X~2Σ+) + C2H6
|
Huo, Ruiping
|
|
2018
|
137 |
7 |
p. 1-6
|
artikel
|
| 8 |
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with H radicals in fuel cells: addition–elimination bond-breaking reactions in a model molecule
|
Stevens, Jonathan E.
|
|
2018
|
137 |
7 |
p. 1-13
|
artikel
|
| 9 |
Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments
|
Simon, A.
|
|
2018
|
137 |
7 |
p. 1-11
|
artikel
|
| 10 |
Electronic structure and structural diversity in indenyl in heterobinuclear transition-metal half-sandwich complexes
|
Drideh, Samia
|
|
2018
|
137 |
7 |
p. 1-12
|
artikel
|
| 11 |
Field-independent current strength
|
Monaco, Guglielmo
|
|
2018
|
137 |
7 |
p. 1-6
|
artikel
|
| 12 |
Guanidinium cation–water clusters
|
Prakash, M.
|
|
2018
|
137 |
7 |
p. 1-17
|
artikel
|
| 13 |
β-In2S3 for photovoltaic devices: investigation of the native point defects with ab initio first-principle calculations
|
Stoliaroff, Adrien
|
|
2018
|
137 |
7 |
p. 1-9
|
artikel
|
| 14 |
Insights into the decarboxylative hydroxylation of salicylate catalyzed by the Flavin-dependent monooxygenase salicylate hydroxylase
|
Wang, Xiya
|
|
2018
|
137 |
7 |
p. 1-9
|
artikel
|
| 15 |
Intramolecular magnesium bonds in malonaldehyde-like systems: a critical view of the resonance-assisted phenomena
|
Sanz, Pablo
|
|
2018
|
137 |
7 |
p. 1-12
|
artikel
|
| 16 |
Keto–enol tautomerism in micro-hydrated acetylacetone: an atoms-in-molecules study
|
Casier, Bastien
|
|
2018
|
137 |
7 |
p. 1-10
|
artikel
|
| 17 |
Mn–graphene single-atom catalyst evaluated for CO oxidation by computational screening
|
Xu, Lu
|
|
2018
|
137 |
7 |
p. 1-13
|
artikel
|
| 18 |
Molecular dynamics simulation of human estrogen receptor free and bound to morpholine ether benzophenone inhibitor
|
Shtaiwi, Amneh
|
|
2018
|
137 |
7 |
p. 1-10
|
artikel
|
| 19 |
Remarkable aromaticity of cobalt bis(dicarbollide) derivatives: a NICS study
|
Junqueira, Geórgia M. A.
|
|
2018
|
137 |
7 |
p. 1-7
|
artikel
|
| 20 |
Theoretical study of boron nitride nanotubes as drug delivery vehicles of some anticancer drugs
|
Xu, Hong
|
|
2018
|
137 |
7 |
p. 1-15
|
artikel
|
| 21 |
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
|
Caputo, María C.
|
|
2018
|
137 |
7 |
p. 1-8
|
artikel
|
Tijdschrift beschrijving