| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of weakly bound halogen complexes: RX⋯PH3
|
Georg, Herbert C.
|
|
2012
|
19 |
1 |
p. 329-336
|
artikel
|
| 2 |
A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the molecule-cation interaction between Na+ and the nitro group of nitrotriazole or its methyl derivatives
|
Wei, Qing-guo
|
|
2012
|
19 |
1 |
p. 453-463
|
artikel
|
| 3 |
A comparative study of semi-squaraine and squaraine dyes using computational techniques: tuning the charge transfer/biradicaloid character by substitution
|
Puyad, Avinash L.
|
|
2012
|
19 |
1 |
p. 275-287
|
artikel
|
| 4 |
A density functional theory analysis for the adsorption of the amine group on graphene and boron nitride nanosheets
|
Anota, Ernesto Chigo
|
|
2012
|
19 |
1 |
p. 321-328
|
artikel
|
| 5 |
A DFT study on the mechanisms for the cycloaddition reactions between 1−aza-2-azoniaallene cations and acetylenes
|
Wang, Jing-mei
|
|
2012
|
19 |
1 |
p. 83-95
|
artikel
|
| 6 |
A flexible-protein molecular docking study of the binding of ruthenium complex compounds to PIM1, GSK-3β, and CDK2/Cyclin A protein kinases
|
Liu, Yingting
|
|
2012
|
19 |
1 |
p. 371-382
|
artikel
|
| 7 |
A new interaction mechanism of LiNH2 with MgH2: magnesium bond
|
Yang, Xin
|
|
2012
|
19 |
1 |
p. 247-253
|
artikel
|
| 8 |
Anion recognition by azophenol thiourea-based chromogenic sensors: a combined DFT and molecular dynamics investigation
|
Wong, Ming Wah
|
|
2012
|
19 |
1 |
p. 205-213
|
artikel
|
| 9 |
A plausible explanation for enhanced bioavailability of P-gp substrates in presence of piperine: simulation for next generation of P-gp inhibitors
|
Singh, Durg Vijay
|
|
2012
|
19 |
1 |
p. 227-238
|
artikel
|
| 10 |
Carbon nanotube functionalization with carboxylic derivatives: a DFT study
|
Beheshtian, Javad
|
|
2012
|
19 |
1 |
p. 391-396
|
artikel
|
| 11 |
Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study
|
More, Minal
|
|
2012
|
19 |
1 |
p. 109-118
|
artikel
|
| 12 |
Computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene
|
Bian, Liang
|
|
2012
|
19 |
1 |
p. 131-138
|
artikel
|
| 13 |
Computer simulation based selection of optimal monomer for imprinting of tri-O-acetiladenosine in polymer matrix: vacuum calculations
|
Barkaline, Viatcheslav V.
|
|
2012
|
19 |
1 |
p. 359-369
|
artikel
|
| 14 |
Conformational entropy of a polymer chain grafted to rough surfaces
|
Nowicki, Waldemar
|
|
2012
|
19 |
1 |
p. 337-348
|
artikel
|
| 15 |
Density functional investigation of CO adsorption on Ni-doped single-walled armchair (5,5) boron nitride nanotubes
|
Tontapha, Sarawut
|
|
2012
|
19 |
1 |
p. 239-245
|
artikel
|
| 16 |
Density functional study on the adsorption of the drug isoniazid onto pristine and B-doped single wall carbon nanotubes
|
Saikia, Nabanita
|
|
2012
|
19 |
1 |
p. 215-226
|
artikel
|
| 17 |
Density functional theory study on the reaction mechanism of synthesizing 1,3-dimethyl-2-imidazolidinone by urea method
|
Yao, Shujuan
|
|
2012
|
19 |
1 |
p. 49-55
|
artikel
|
| 18 |
Dependence of the optical absorption and Na+ binding energies of coumarin-crown ethers on the size and attachment position of ether ring: density functional investigation
|
Kasapbasi, Esra
|
|
2012
|
19 |
1 |
p. 173-178
|
artikel
|
| 19 |
Discovery of novel low-molecular-weight HIV-1 inhibitors interacting with cyclophilin A using in silico screening and biological evaluations
|
Tian, Yu-Shi
|
|
2012
|
19 |
1 |
p. 465-475
|
artikel
|
| 20 |
Discovery of novel low-molecular-weight HIV-1 inhibitors interacting with cyclophilin A using in silico screening and biological evaluations
|
Tian, Yu-Shi
|
|
|
19 |
1 |
p. 465-475
|
artikel
|
| 21 |
Electric field effect on the zigzag (6,0) single-wall BC2N nanotube for use in nano-electronic circuits
|
Baei, Mohammad T.
|
|
2012
|
19 |
1 |
p. 97-107
|
artikel
|
| 22 |
Hydrogen dissociation on diene-functionalized carbon nanotubes
|
Beheshtian, Javad
|
|
2012
|
19 |
1 |
p. 255-261
|
artikel
|
| 23 |
Insight into substituent effects in Cal-B catalyzed transesterification by combining experimental and theoretical approaches
|
Ni, Zhong
|
|
2012
|
19 |
1 |
p. 349-358
|
artikel
|
| 24 |
In silico structural and functional analysis of the human TOPK protein by structure modeling and molecular dynamics studies
|
Kirubakaran, Palani
|
|
2012
|
19 |
1 |
p. 407-419
|
artikel
|
| 25 |
Low-energy conformers of pamidronate and their intramolecular hydrogen bonds: a DFT and QTAIM study
|
Arabieh, Masoud
|
|
2012
|
19 |
1 |
p. 427-438
|
artikel
|
| 26 |
MD simulation of self-diffusion and structure in some n-alkanes over a wide temperature range at high pressures
|
Feng, Huajie
|
|
2012
|
19 |
1 |
p. 73-82
|
artikel
|
| 27 |
Modeling the structure and proton transfer pathways of the mutant His-107-Tyr of human carbonic anhydrase II
|
Halder, Puspita
|
|
2012
|
19 |
1 |
p. 289-298
|
artikel
|
| 28 |
Molecular modeling to investigate the binding of Congo red toward GNNQQNY protofibril and in silico virtual screening for the identification of new aggregation inhibitors
|
Zhao, Jian-Hua
|
|
2012
|
19 |
1 |
p. 151-162
|
artikel
|
| 29 |
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
|
Stewart, James J. P.
|
|
2012
|
19 |
1 |
p. 1-32
|
artikel
|
| 30 |
Performance comparison of computational methods for modeling alpha-helical structures
|
Lupan, Alexandru
|
|
2012
|
19 |
1 |
p. 193-203
|
artikel
|
| 31 |
Periodic density functional theory study of the high-pressure behavior of energetic crystalline 1,4-dinitrofurazano[3, 4-b]piperazine
|
Wang, Wentao
|
|
2012
|
19 |
1 |
p. 305-314
|
artikel
|
| 32 |
Probing the structural and electronic properties of aluminum-sulfur AlnSm (2 ≤ n + m ≤ 6) clusters and their oxides
|
Zhong, Ming-Min
|
|
2012
|
19 |
1 |
p. 263-274
|
artikel
|
| 33 |
Prodrugs of fumarate esters for the treatment of psoriasis and multiple sclerosis—a computational approach
|
Karaman, Rafik
|
|
2012
|
19 |
1 |
p. 439-452
|
artikel
|
| 34 |
Quantum chemical investigation of the intra- and intermolecular proton transfer reactions and hydrogen bonding interactions in 4-amino-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione
|
Özdemir, Namık
|
|
2012
|
19 |
1 |
p. 397-406
|
artikel
|
| 35 |
Rectifying behavior of charge transfer complexes of tetrakis(dimethylamino)ethene with acceptor molecules: a theoretical study
|
Fomine, Serguei
|
|
2012
|
19 |
1 |
p. 65-71
|
artikel
|
| 36 |
Sequence selectivity of azinomycin B in DNA alkylation and cross-linking: a QM/MM study
|
Senthilnathan, Dhurairajan
|
|
2012
|
19 |
1 |
p. 383-390
|
artikel
|
| 37 |
Stress-induced activation of decomposition of organic explosives: a simple way to understand
|
Zhang, Chaoyang
|
|
2012
|
19 |
1 |
p. 477-483
|
artikel
|
| 38 |
Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies
|
Bueno, Renata V.
|
|
2012
|
19 |
1 |
p. 179-192
|
artikel
|
| 39 |
Structural phase transition of CdTe: an ab initio study
|
Alptekin, Sebahaddin
|
|
2012
|
19 |
1 |
p. 421-426
|
artikel
|
| 40 |
Structure-based design of nitrogen-linked macrocyclic kinase inhibitors leading to the clinical candidate SB1317/TG02, a potent inhibitor of cyclin dependant kinases (CDKs), Janus kinase 2 (JAK2), and Fms-like tyrosine kinase-3 (FLT3)
|
Poulsen, Anders
|
|
2012
|
19 |
1 |
p. 119-130
|
artikel
|
| 41 |
Theoretical design study on photophysical property on oligomers based on spirobifluorene and carbazole-triphenylamine for PLED applications
|
Xie, Xiao-Hua
|
|
2012
|
19 |
1 |
p. 139-149
|
artikel
|
| 42 |
Theoretical investigation on the structure and thermodynamic properties of the 2,4-dinitroimidazole complex with methanol
|
Zhao, Shu-sen
|
|
2012
|
19 |
1 |
p. 163-171
|
artikel
|
| 43 |
Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, nitroso- and nitrotriazolones
|
Ravi, P.
|
|
2012
|
19 |
1 |
p. 33-48
|
artikel
|
| 44 |
Theoretical studies on the crystal structure, thermodynamic properties, detonation performance and thermal stability of cage-tetranitrotetraazabicyclooctane as a novel high energy density compound
|
Zhao, Guo-zheng
|
|
2012
|
19 |
1 |
p. 57-64
|
artikel
|
| 45 |
Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate
|
Josa, Daniela
|
|
2012
|
19 |
1 |
p. 315-320
|
artikel
|
| 46 |
Theoretical study of the triangular bonding complex formed by carbon tetrabromide, a halide, and a solvent molecule in the gas phase
|
Zhao, Xiao Ran
|
|
2012
|
19 |
1 |
p. 299-304
|
artikel
|
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