| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization
|
Celeste, Ricardo
|
|
2015
|
21 |
10 |
p. 1-7
|
artikel
|
| 2 |
A user-friendly web portal for analyzing conformational changes in structures of Mycobacterium tuberculosis
|
Hassan, Sameer
|
|
2015
|
21 |
10 |
p. 1-10
|
artikel
|
| 3 |
Charge transfer and first hyperpolarizability: cage-like radicals C59X and lithium encapsulated Li@C59X (X=B, N)
|
Gao, Feng-Wei
|
|
2015
|
21 |
10 |
p. 1-6
|
artikel
|
| 4 |
Combined 3D-QSAR, molecular docking, and molecular dynamics study of tacrine derivatives as potential acetylcholinesterase (AChE) inhibitors of Alzheimer’s disease
|
Zhou, An
|
|
2015
|
21 |
10 |
p. 1-12
|
artikel
|
| 5 |
Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors
|
Kaczor, Agnieszka A.
|
|
2015
|
21 |
10 |
p. 1-16
|
artikel
|
| 6 |
Computational approaches to study the effects of small genomic variations
|
Khafizov, Kamil
|
|
2015
|
21 |
10 |
p. 1-14
|
artikel
|
| 7 |
Computational insight into the structure–activity relationship of novel N-substituted phthalimides with gibberellin-like activity
|
Li, Dongling
|
|
2015
|
21 |
10 |
p. 1-10
|
artikel
|
| 8 |
“Dancing inside the ball”: the structures and nonlinear optical properties of three Sc2S@C3v(8)-C82 isomers
|
Gao, Feng-Wei
|
|
2015
|
21 |
10 |
p. 1-8
|
artikel
|
| 9 |
DFT studies on the palladium-catalyzed dearomatization reaction between naphthalene allyl chloride and allyltributylstannane
|
Cao, Wei
|
|
2015
|
21 |
10 |
p. 1-7
|
artikel
|
| 10 |
Does glimepiride alter the pharmacokinetics of sildenafil citrate in diabetic nephropathy animals: investigating mechanism of interaction by molecular modeling studies
|
Tripathi, Alok Shiomurti
|
|
2015
|
21 |
10 |
p. 1-10
|
artikel
|
| 11 |
Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds
|
Yesylevskyy, S.
|
|
2015
|
21 |
10 |
p. 1-9
|
artikel
|
| 12 |
First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations
|
Shokuhi Rad, Ali
|
|
2015
|
21 |
10 |
p. 1-7
|
artikel
|
| 13 |
Geometric description and electronic properties of the principal photosynthetic pigments of higher plants: a DFT study
|
Torres-Rivas, Francisco
|
|
2015
|
21 |
10 |
p. 1-10
|
artikel
|
| 14 |
Impact sensitivity and the maximum heat of detonation
|
Politzer, Peter
|
|
2015
|
21 |
10 |
p. 1-11
|
artikel
|
| 15 |
Molecular docking and molecular dynamics studies reveal structural basis of inhibition and selectivity of inhibitors EGCG and OSU-03012 toward glucose regulated protein-78 (GRP78) overexpressed in glioblastoma
|
Bhattacharjee, Rituparna
|
|
2015
|
21 |
10 |
p. 1-17
|
artikel
|
| 16 |
Molecular modeling of amorphous, non-woven polymer networks
|
Krausse, Constantin A.
|
|
2015
|
21 |
10 |
p. 1-4
|
artikel
|
| 17 |
On the correction of calculated vibrational frequencies for the effects of the counterions — α,ω-diamine dihydrochlorides
|
Fiuza, S. M.
|
|
2015
|
21 |
10 |
p. 1-13
|
artikel
|
| 18 |
Periodic model of an LTA framework
|
Mikuła, A.
|
|
2015
|
21 |
10 |
p. 1-9
|
artikel
|
| 19 |
Protein folding optimization based on 3D off-lattice model via an improved artificial bee colony algorithm
|
Li, Bai
|
|
2015
|
21 |
10 |
p. 1-15
|
artikel
|
| 20 |
Protein modeling and molecular dynamics simulation of SlWRKY4 protein cloned from drought tolerant tomato (Solanum habrochaites) line EC520061
|
Karkute, Suhas G.
|
|
2015
|
21 |
10 |
p. 1-8
|
artikel
|
| 21 |
RETRACTED ARTICLE: Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review
|
Hosseinnejad, Tayebeh
|
|
2015
|
21 |
10 |
p. 1-37
|
artikel
|
| 22 |
Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium
|
Hatua, Kaushik
|
|
2015
|
21 |
10 |
p. 1-9
|
artikel
|
| 23 |
Simultaneous interactions of pyrimidine ring with BeF2 and BF3 in BeF2⋅⋅⋅X–Pyr⋅⋅⋅BF3 complexes: non-cooperativity
|
Ghafari, Saber
|
|
2015
|
21 |
10 |
p. 1-7
|
artikel
|
| 24 |
Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds
|
Liu, Mingxiu
|
|
2015
|
21 |
10 |
p. 1-8
|
artikel
|
| 25 |
Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 2. Annulation with a pyrazole ring
|
Wang, Tianyi
|
|
2015
|
21 |
10 |
p. 1-9
|
artikel
|
| 26 |
Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol — gasoline predicted by DFT method
|
Neto, A. F. G.
|
|
2015
|
21 |
10 |
p. 1-9
|
artikel
|
| 27 |
Trapping N5 rings and N3 chains on the outer surface of fullerene C60: a theoretical study
|
Liang, Yanhong
|
|
2015
|
21 |
10 |
p. 1-9
|
artikel
|
| 28 |
Understanding the roles of Lys33 and Arg45 in the binding-site stability of LjLTP10, an LTP related to drought stress in Lotus japonicus
|
Valenzuela-Riffo, Felipe
|
|
2015
|
21 |
10 |
p. 1-11
|
artikel
|
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