| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and NBO studies of methyl internal rotation in 1-methyl-2(1H)-quinolinone: effect of aromatic substitution to 1-methyl-2(1H)-pyridone
|
Sinha, Rajeev K.
|
|
|
26 |
5 |
|
artikel
|
| 2 |
A density functional theory exploration on the Zn catalyst for acetylene hydration
|
Li, Junqing
|
|
|
26 |
5 |
|
artikel
|
| 3 |
All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties
|
Ferreira, I. B.
|
|
|
26 |
5 |
|
artikel
|
| 4 |
Assessment of SAPT(DFT) with meta-GGA functionals
|
Hapka, Michał
|
|
|
26 |
5 |
|
artikel
|
| 5 |
A theoretical evaluation on free radical scavenging activity of 3-styrylchromone derivatives: the DFT study
|
Çakmak, Emre
|
|
|
26 |
5 |
|
artikel
|
| 6 |
Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys
|
Gao, Feng
|
|
|
26 |
5 |
|
artikel
|
| 7 |
Beryllium bonding: insights from the σ- and π-hole analysis
|
Alikhani, M. Esmaïl
|
|
|
26 |
5 |
|
artikel
|
| 8 |
Correction to: Characterization of the inhibition mechanism of a tissue factor inhibiting single-chain variable fragment: a combined computational approach
|
Vermeulen, Jan-G
|
|
|
26 |
5 |
|
artikel
|
| 9 |
Density functional prediction of non cubic isomers of cubane and nitrated cubanes
|
Owens, Frank J.
|
|
|
26 |
5 |
|
artikel
|
| 10 |
Effects of counterions and solvents on the geometrical and vibrational features of dinucleoside-monophosphate (dNMP): case of 3',5'-dideoxycytidine-monophosphate (dDCMP)
|
Minguirbara, Alain
|
|
|
26 |
5 |
|
artikel
|
| 11 |
Glyphosate adsorption on C60 fullerene in aqueous medium for water reservoir depollution
|
Lima, J. D. M.
|
|
|
26 |
5 |
|
artikel
|
| 12 |
Implementation of magnetic field force in molecular dynamics algorithm: NAMD source code version 2.12
|
Khajeh, Kosar
|
|
|
26 |
5 |
|
artikel
|
| 13 |
In silico design of peptides as potential ligands to resistin
|
Chi, L. América
|
|
|
26 |
5 |
|
artikel
|
| 14 |
Modeling through space magnetic shielding over the tetrafluoroborate (BF4−) and tetrachloroborate (BCl4−) anions
|
Iyyappa Rajan, P.
|
|
|
26 |
5 |
|
artikel
|
| 15 |
On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption
|
Bai, Shuming
|
|
|
26 |
5 |
|
artikel
|
| 16 |
Prediction of explosive properties of newly synthesized amino nitroguanidine-based energetic complexes via density functional theory
|
Roohzadeh, Rouhallah
|
|
|
26 |
5 |
|
artikel
|
| 17 |
Purine tautomeric preferences and bond-length alternation in relation with protonation-deprotonation and alkali metal cationization
|
Raczyńska, Ewa D.
|
|
|
26 |
5 |
|
artikel
|
| 18 |
Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation
|
Ni, Mei
|
|
|
26 |
5 |
|
artikel
|
| 19 |
Theoretical investigation on bond and spectrum of cyclo[18] carbon (C18) with sp-hybridized
|
Xu, Shuhong
|
|
|
26 |
5 |
|
artikel
|
| 20 |
Theoretical study on the activation of C-H bond in ethane by PdX+ (X = F, Cl, Br, H, and CH3) in the gas phase
|
Nie, Yu-Xiu
|
|
|
26 |
5 |
|
artikel
|
| 21 |
Thermal stability and electronic properties of boron nitride nanoflakes
|
Viana, G. E. D.
|
|
|
26 |
5 |
|
artikel
|
| 22 |
The topology impact on hydrogen storage capacity of Sc-decorated ever-increasing porous graphene
|
Yasareh, Fatemeh
|
|
|
26 |
5 |
|
artikel
|
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