| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Acidity of the chlorinated phenols: DFT study and experiential affirmation
|
Kheirjou, Somayyeh
|
|
2019
|
25 |
7 |
p. 1-8
|
artikel
|
| 2 |
A comparative study of analytic representations of potential energy curves for O2, N2, and SO in their ground electronic states
|
Araújo, Judith P.
|
|
2019
|
25 |
7 |
p. 1-17
|
artikel
|
| 3 |
A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions
|
Zhu, Sheng-Hai
|
|
2019
|
25 |
7 |
p. 1-16
|
artikel
|
| 4 |
A comprehensive study on crystal structure of a novel sulfonamide-dihydroquinolinone through experimental and theoretical approaches
|
Moreira, C. A.
|
|
2019
|
25 |
7 |
p. 1-10
|
artikel
|
| 5 |
A computational study on the characteristics of open-shell H-bonding interaction between carbamic acid (NH2COOH) and HO2, HOS or HSO radicals
|
Khan, Adnan Ali
|
|
2019
|
25 |
7 |
p. 1-12
|
artikel
|
| 6 |
A deep insight into the polystyrene chain in cyclohexane at theta temperature: molecular dynamics simulation and quantum chemical calculations
|
Rasouli, Sajad
|
|
2019
|
25 |
7 |
p. 1-14
|
artikel
|
| 7 |
Analysis of lowest energy transitions at TD-DFT of pyrene in vacuum and solvent
|
Graef, Eric L.
|
|
2019
|
25 |
7 |
p. 1-9
|
artikel
|
| 8 |
Change in binding states between catabolite activating protein and DNA induced by ligand-binding: molecular dynamics and ab initio fragment molecular orbital calculations
|
Anan, Ryo
|
|
2019
|
25 |
7 |
p. 1-12
|
artikel
|
| 9 |
Density functional calculations of nickel, palladium and cadmium adsorption onto (10,0) single-walled carbon nanotube
|
Aghashiri, Ali
|
|
2019
|
25 |
7 |
p. 1-8
|
artikel
|
| 10 |
Discovery of SBF1 as an allosteric inhibitor targeting the PIF-pocket of 3-phosphoinositide-dependent protein kinase-1
|
Liu, Wei
|
|
2019
|
25 |
7 |
p. 1-10
|
artikel
|
| 11 |
Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT
|
Yang, Junxia
|
|
2019
|
25 |
7 |
p. 1-10
|
artikel
|
| 12 |
Experimental and molecular modeling study of a novel arylsulfonamide chalcone
|
Duarte, Vitor S.
|
|
2019
|
25 |
7 |
p. 1-14
|
artikel
|
| 13 |
Experimental and theoretical study of corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution
|
Huong, Dinh Quy
|
|
2019
|
25 |
7 |
p. 1-15
|
artikel
|
| 14 |
Formation and fragmentation of the tungsten clusters in gas phase
|
Matúška, Ján
|
|
2019
|
25 |
7 |
p. 1-8
|
artikel
|
| 15 |
Identification of potential Zika virus NS2B-NS3 protease inhibitors via docking, molecular dynamics and consensus scoring-based virtual screening
|
Bowen, Lucy R.
|
|
2019
|
25 |
7 |
p. 1-10
|
artikel
|
| 16 |
Mechanical properties of carbon nanotube- and graphene-reinforced Araldite LY/Aradur HY 5052 resin epoxy composites: a molecular dynamics study
|
Faragi, S.
|
|
2019
|
25 |
7 |
p. 1-12
|
artikel
|
| 17 |
Microhydration of caesium metaborate: structural and thermochemical properties of CsBO2 + n H2O (n = 1–4) aggregates
|
Khiri, Dorra
|
|
2019
|
25 |
7 |
p. 1-8
|
artikel
|
| 18 |
Molecular mechanism of vSGLT inhibition by gneyulin reveals antiseptic properties against multidrug-resistant gram-negative bacteria
|
Wiczew, Daniel
|
|
2019
|
25 |
7 |
p. 1-9
|
artikel
|
| 19 |
Molecular modeling and computational study of the chiral-dependent structures and properties of self-assembling diphenylalanine peptide nanotubes
|
Bystrov, Vladimir S.
|
|
2019
|
25 |
7 |
p. 1-18
|
artikel
|
| 20 |
NMR studies of daidzein and puerarin: active anti-oxidants in traditional Chinese medicine
|
Yi, Yang
|
|
2019
|
25 |
7 |
p. 1-13
|
artikel
|
| 21 |
Pharmacophore modeling and virtual screening in search of novel Bruton’s tyrosine kinase inhibitors
|
Sharma, Aditya
|
|
2019
|
25 |
7 |
p. 1-15
|
artikel
|
| 22 |
Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock
|
Ugur, Ilke
|
|
2019
|
25 |
7 |
p. 1-13
|
artikel
|
| 23 |
Rotaxane and pseudo-rotaxane molecules from molecular wires. Theoretical description
|
Salcedo, Roberto
|
|
2019
|
25 |
7 |
p. 1-7
|
artikel
|
| 24 |
Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations
|
Kozlowska, Mariana
|
|
2019
|
25 |
7 |
p. 1-14
|
artikel
|
| 25 |
Solid state NMR and computational studies on cyclopentadienyl lithium
|
Jiao, Haijun
|
|
2019
|
25 |
7 |
p. 1-8
|
artikel
|
| 26 |
Structure-based exploration of an allosteric binding pocket in the NTS1 receptor using bitopic NT(8-13) derivatives and molecular dynamics simulations
|
Kling, Ralf Christian
|
|
2019
|
25 |
7 |
p. 1-10
|
artikel
|
| 27 |
The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene
|
Chen, Xin
|
|
2019
|
25 |
7 |
p. 1-6
|
artikel
|
| 28 |
Theoretical explanation for the pharmaceutical incompatibility through the cooperativity effect of the drug–drug intermolecular interactions in the phenobarbital∙∙∙paracetamol∙∙∙H2O complex
|
Zhai, Fei-peng
|
|
2019
|
25 |
7 |
p. 1-18
|
artikel
|
| 29 |
Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leaves
|
Manrique-de-la-Cuba, María F.
|
|
2019
|
25 |
7 |
p. 1-13
|
artikel
|
| 30 |
Water-assisted peptide bond formation between two double amino acid molecules in the gas phase
|
Freza, Sylwia
|
|
2019
|
25 |
7 |
p. 1-7
|
artikel
|
| 31 |
Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study
|
Tejchman, Waldemar
|
|
2019
|
25 |
7 |
p. 1-11
|
artikel
|
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