| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
|
Popelier, Paul L. A.
|
|
2018
|
138 |
1 |
p. 1-16
|
artikel
|
| 2 |
Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements
|
Popov, Ilya V.
|
|
2018
|
138 |
1 |
p. 1-11
|
artikel
|
| 3 |
Complexes of 1-[3-geranyl-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one with a Cu2+ ion: a DFT study
|
Mammino, Liliana
|
|
2019
|
138 |
1 |
p. 1-12
|
artikel
|
| 4 |
Computational assessment on the interaction of amantadine drug with B12N12 and Zn12O12 nanocages and improvement in adsorption behaviors by impurity Al doping
|
Farmanzadeh, Davood
|
|
2018
|
138 |
1 |
p. 1-10
|
artikel
|
| 5 |
Computational evidence for the importance of lysine carboxylation in the reaction catalyzed by carboxyl transferase domain of pyruvate carboxylase: a QM/MM study
|
Sheng, Xiang
|
|
2019
|
138 |
1 |
p. 1-9
|
artikel
|
| 6 |
Density functional studies on structural, electronic and magnetic properties of Rhn (n = 9–20) clusters and O–H bond of methanol activation by pure and ruthenium-doped rhodium clusters
|
Dutta, Abhijit
|
|
2018
|
138 |
1 |
p. 1-14
|
artikel
|
| 7 |
Effect of substituents on 3(S)-amino-1-hydroxy-3,4-dihydroquinolin-2(1H)-one: a DFT study
|
Lira, Jerónimo
|
|
2019
|
138 |
1 |
p. 1-13
|
artikel
|
| 8 |
Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the β-phase vanadium hydride by first principles calculations
|
Phung, Thi Viet Bac
|
|
2019
|
138 |
1 |
p. 1-9
|
artikel
|
| 9 |
Evaluation of the quantum time-correlation functions employing the Hamilton–Jacobi dynamics framework
|
Ekanayake, Niranji Thilini
|
|
2018
|
138 |
1 |
p. 1-16
|
artikel
|
| 10 |
Formation of OH radicals from the simplest Criegee intermediate CH2OO and water
|
Wei, Wen-mei
|
|
2019
|
138 |
1 |
p. 1-10
|
artikel
|
| 11 |
Instability in pyramidal–tetrahedral structure including elements from group 14 induced by pseudo-Jahn–Teller effect
|
Ilkhani, Ali Reza
|
|
2019
|
138 |
1 |
p. 1-8
|
artikel
|
| 12 |
J.G. Ángyán: a close friend
|
Silvi, B.
|
|
2018
|
138 |
1 |
p. 1-2
|
artikel
|
| 13 |
J.G. Ángyán: a close friend
|
Silvi, B.
|
|
|
138 |
1 |
|
artikel
|
| 14 |
Molecular mechanics of caffeic acid in food profilin allergens
|
Barazorda-Ccahuana, Haruna L.
|
|
2019
|
138 |
1 |
p. 1-8
|
artikel
|
| 15 |
Nitric oxide oxidation on warped nanographene (C80H30): a DFT study
|
Roongcharoen, Thantip
|
|
2019
|
138 |
1 |
p. 1-10
|
artikel
|
| 16 |
Polarization plays the key role in halogen bonding: a point-of-charge-based quantum mechanical study
|
Ibrahim, Mahmoud A. A.
|
|
2018
|
138 |
1 |
p. 1-12
|
artikel
|
| 17 |
Quantum chemical and theoretical kinetics studies on the reaction of hydroperoxyl radical with chlorine atom
|
Saheb, Vahid
|
|
2018
|
138 |
1 |
p. 1-9
|
artikel
|
| 18 |
Spherical aromaticity and electron delocalization in $${\text{C}}_8$$C8 and $${\text{B}}_4{\text{N}}_4$$B4N4 cubic systems
|
Chaglayan, Buse
|
|
2018
|
138 |
1 |
p. 1-12
|
artikel
|
| 19 |
Static polarizability and hyperpolarizability in atoms and molecules through a Cartesian-grid DFT
|
Mandal, Tanmay
|
|
2018
|
138 |
1 |
p. 1-9
|
artikel
|
| 20 |
The formation of urea in space. II. MP2 versus PM6 dynamics in determining bimolecular reaction products
|
Jeanvoine, Yannick
|
|
2018
|
138 |
1 |
p. 1-13
|
artikel
|
| 21 |
Unraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MX
|
Chamorro, Eduardo
|
|
2018
|
138 |
1 |
p. 1-10
|
artikel
|
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