| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on surface dependence of β-Ga2O3 for CO2 hydrogenation to CH3OH
|
Qu, Jin
|
|
2014
|
20 |
12 |
p. 1-9
|
artikel
|
| 2 |
An ab initio study on the concerted interaction between chalcogen and pnicogen bonds
|
Asiabar, Bahman Mohammadian
|
|
2014
|
20 |
12 |
p. 1-10
|
artikel
|
| 3 |
An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study
|
AL-Fahdan, Najat Saeed
|
|
2014
|
20 |
12 |
p. 1-9
|
artikel
|
| 4 |
An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory
|
Rocha, Carlos Murilo Romero
|
|
2014
|
20 |
12 |
p. 1-8
|
artikel
|
| 5 |
Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms
|
Armaković, Stevan
|
|
2014
|
20 |
12 |
p. 1-13
|
artikel
|
| 6 |
A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift
|
Ma, Fang
|
|
2014
|
20 |
12 |
p. 1-9
|
artikel
|
| 7 |
Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane
|
Siuda, Paweł
|
|
2014
|
20 |
12 |
p. 1-12
|
artikel
|
| 8 |
Combined effect of confinement and affinity of crowded environment on conformation switching of adenylate kinase
|
Li, Min
|
|
2014
|
20 |
12 |
p. 1-10
|
artikel
|
| 9 |
Computational evaluation of unsaturated carbonitriles as neutral receptor model for beryllium(II) recognition
|
Rosli, Ahmad Nazmi
|
|
2014
|
20 |
12 |
p. 1-11
|
artikel
|
| 10 |
Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether)
|
Saramak, J.
|
|
2014
|
20 |
12 |
p. 1-9
|
artikel
|
| 11 |
Constant pressure hybrid Monte Carlo simulations in GROMACS
|
Fernández-Pendás, Mario
|
|
2014
|
20 |
12 |
p. 1-10
|
artikel
|
| 12 |
Density functional theory calculations insight to the effect of anion on the nonlinear optical properties of LiInX2 (X = S, Se)
|
Kong, Fanjie
|
|
2014
|
20 |
12 |
p. 1-8
|
artikel
|
| 13 |
Dynamic characterization and substrate binding of cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase—an enzyme used in bioremediation
|
Piccoli, Stefano
|
|
2014
|
20 |
12 |
p. 1-6
|
artikel
|
| 14 |
Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment
|
Bentz, Erika N.
|
|
2014
|
20 |
12 |
p. 1-10
|
artikel
|
| 15 |
Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance
|
Liu, Wujun
|
|
2014
|
20 |
12 |
p. 1-8
|
artikel
|
| 16 |
Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene
|
Peyghan, Ali Ahmadi
|
|
2014
|
20 |
12 |
p. 1-7
|
artikel
|
| 17 |
Ground- and excited-state stability of the conformers of 3,5-dinitrocatechol and its complexes with W(VI) and V(V): combined theoretical and experimental study
|
Delchev, V. B.
|
|
2014
|
20 |
12 |
p. 1-8
|
artikel
|
| 18 |
How does the increment of hetero-cyclic conjugated moieties affect electro-optical and charge transport properties of novel naphtha-difuran derivatives? A computational approach
|
Chaudhry, Aijaz Rasool
|
|
2014
|
20 |
12 |
p. 1-11
|
artikel
|
| 19 |
Optimization of selection of chain amine scrubbers for CO2 capture
|
Al-Marri, Mohammed J.
|
|
2014
|
20 |
12 |
p. 1-10
|
artikel
|
| 20 |
Optoelectronic and nonlinear optical properties of triarylamine helicenes: a DFT study
|
Islam, Nasarul
|
|
2014
|
20 |
12 |
p. 1-17
|
artikel
|
| 21 |
Quantile regression model for a diverse set of chemicals: application to acute toxicity for green algae
|
Villain, Jonathan
|
|
2014
|
20 |
12 |
p. 1-13
|
artikel
|
| 22 |
Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model
|
Li, Jian
|
|
2014
|
20 |
12 |
p. 1-13
|
artikel
|
| 23 |
Role of size and shape selectivity in interaction between gold nanoclusters and imidazole: a theoretical study
|
Prakash, Muthuramalingam
|
|
2014
|
20 |
12 |
p. 1-14
|
artikel
|
| 24 |
Rovibrational energies and spectroscopic constants for H2O−Ng complexes
|
Cunha, Wiliam F. da
|
|
2014
|
20 |
12 |
p. 1-6
|
artikel
|
| 25 |
Structure, vibrational, and optical properties of platinum cluster: a density functional theory approach
|
Singh, Ngangbam Bedamani
|
|
2014
|
20 |
12 |
p. 1-11
|
artikel
|
| 26 |
Synthesis, characterization, and computational study of a new dimethoxy-chalcone
|
Ternavisk, Ricardo R.
|
|
2014
|
20 |
12 |
p. 1-11
|
artikel
|
| 27 |
Theoretical studies of palladium-catalyzed cycloaddition of alkynyl aryl ethers and alkynes
|
Meng, Qingxi
|
|
2014
|
20 |
12 |
p. 1-8
|
artikel
|
| 28 |
Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations
|
Zhang, Xueli
|
|
2014
|
20 |
12 |
p. 1-11
|
artikel
|
| 29 |
Theoretical studies on vicinal-tetrazine compounds: furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β)
|
Wang, Tianyi
|
|
2014
|
20 |
12 |
p. 1-11
|
artikel
|
| 30 |
Theoretical study on the reaction mechanism of chlordimeform with OH radicals
|
Sun, Shengmin
|
|
2014
|
20 |
12 |
p. 1-10
|
artikel
|
| 31 |
The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study
|
Wang, Yue
|
|
2014
|
20 |
12 |
p. 1-8
|
artikel
|
| 32 |
Understanding the cytotoxicity or cytoprotective effects of biological and synthetic quinone derivatives by redox mechanism
|
Borges, Rosivaldo S.
|
|
2014
|
20 |
12 |
p. 1-8
|
artikel
|
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