| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational search for spin-crossover in bis(catecholate) diiron complexes
|
Chegerev, Maxim G.
|
|
|
1211 |
C |
p.
|
artikel
|
| 2 |
Adsorption of volatile organic compounds on pristine and defected nanographene
|
Anithaa, V.S.
|
|
|
1211 |
C |
p.
|
artikel
|
| 3 |
Adsorption studies of SF6 and decomposed constituents on 4–8 arsenene nanotubes – A first-principles study
|
Nagarajan, V.
|
|
|
1211 |
C |
p.
|
artikel
|
| 4 |
An ab-initio probe to predict the stability of SrLa, Sr2La and Sr3La intermetallic alloys with the aid of high pressures
|
Jayalakshmi, V.
|
|
|
1211 |
C |
p.
|
artikel
|
| 5 |
Carbon nanotubes with periodic vacancy defects to phenine nanotubes: A DFT study
|
Sharma, Amrish
|
|
|
1211 |
C |
p.
|
artikel
|
| 6 |
Comparative study on adsorption behaviour of the monolayer graphene, boron nitride and silicon carbide hetero-sheets towards carbon monoxide: Insights from first-principle studies
|
Dindorkar, Shreyas S.
|
|
|
1211 |
C |
p.
|
artikel
|
| 7 |
Computational design of a nanoconjugate model of pyrene-linked CdTe quantum dot for the detection of trinitrotoluene
|
Sarkar, Sunandan
|
|
|
1211 |
C |
p.
|
artikel
|
| 8 |
Density functional theory study on the catalytic dehydrogenation of methane on MoO3 (010) surface
|
Badran, Ismail
|
|
|
1211 |
C |
p.
|
artikel
|
| 9 |
Depicting the role of end-capped acceptors to amplify the photovoltaic properties of benzothiadiazole core-based molecules for high-performance organic solar cell applications
|
Ullah Rashid, Ehsan
|
|
|
1211 |
C |
p.
|
artikel
|
| 10 |
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases
|
Sajid, Hasnain
|
|
|
1211 |
C |
p.
|
artikel
|
| 11 |
DFT studies of camptothecins cytotoxicity II. Protonated lactone forms of camptothecin
|
Štekláč, Marek
|
|
|
1211 |
C |
p.
|
artikel
|
| 12 |
Diethyl sulfoxide as a novel neutral ligand in the platinum complex compound
|
Chaban, Vitaly V.
|
|
|
1211 |
C |
p.
|
artikel
|
| 13 |
Editorial Board
|
|
|
|
1211 |
C |
p.
|
artikel
|
| 14 |
Electronic correlation contribution to the intermolecular interaction energy from symmetrized systematic molecular fragmentation model
|
Masoumifeshani, Emran
|
|
|
1211 |
C |
p.
|
artikel
|
| 15 |
Engineering of A2-D-A1-D-A2 type BT-dIDT based non-fullerene acceptors for effective organic solar cells
|
Tajammal, Ayesha
|
|
|
1211 |
C |
p.
|
artikel
|
| 16 |
Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study
|
Ishfaq, Talha
|
|
|
1211 |
C |
p.
|
artikel
|
| 17 |
Exploring monolayer Janus MoSSe as potential gas sensor for Cl2, H2S and SO2
|
Chen, Hui
|
|
|
1211 |
C |
p.
|
artikel
|
| 18 |
Fundamental invariant-neural network potential energy surface and dissociative chemisorption dynamics of N2 on rigid Ni(111)
|
Shi, Huixia
|
|
|
1211 |
C |
p.
|
artikel
|
| 19 |
Impact of regiochemistry on thermal stability of trifuroxan based energetic materials: A theoretical perspective
|
Lv, Meiheng
|
|
|
1211 |
C |
p.
|
artikel
|
| 20 |
Insight into structural, electronic, and chemical bonding properties of PEO-PEG-LiI polymer electrolyte: A first-principles investigation
|
Gupta, Shivani
|
|
|
1211 |
C |
p.
|
artikel
|
| 21 |
Mechanism of thermolysis of hydrazino-dinitroethylenes
|
Krisyuk, Boris E.
|
|
|
1211 |
C |
p.
|
artikel
|
| 22 |
Optimization of energy surface of thiophene-benzothiazole derivative Schiff base molecule with fuzzy logic modelling
|
Şahiner, Ahmet
|
|
|
1211 |
C |
p.
|
artikel
|
| 23 |
Pentavalent phosphorus formation mechanism
|
BOUGHDIRI, Mohamed Ali
|
|
|
1211 |
C |
p.
|
artikel
|
| 24 |
Pyrolysis mechanism study of n-heptane as an endothermic hydrocarbon fuel: A reactive molecular dynamic simulation and density functional theory calculation study
|
Huo, Erguang
|
|
|
1211 |
C |
p.
|
artikel
|
| 25 |
Quantum chemical studies of the electronic structures of anti-tumor agents: AuIIIL+ (L = porphine, tetraphenylporphyrin)
|
Fu, Wen-Jie
|
|
|
1211 |
C |
p.
|
artikel
|
| 26 |
Structure, stability and properties of alternating boron-nitride nanotubes (BNNTs): A density functional theory calculations
|
Pooja,
|
|
|
1211 |
C |
p.
|
artikel
|
| 27 |
Theoretical studies of the reactions of 1-Propanol, and 2-Propanol with hydrogen atom and methyl radical
|
Shi, Gai
|
|
|
1211 |
C |
p.
|
artikel
|
| 28 |
Two-state reactivity in the acetylene cyclotrimerization reaction catalyzed by a single atomic transition-metal ion: The case for V+ and Fe+
|
Takayanagi, Toshiyuki
|
|
|
1211 |
C |
p.
|
artikel
|
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