| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction
|
Boda, Anil
|
|
2012
|
18 |
8 |
p. 3507-3522
|
artikel
|
| 2 |
A novel halogen bond and a better-known hydrogen bond cooperation of neonicotinoid and insect nicotinic acetylcholine receptor recognition
|
Duan, Hongxia
|
|
2012
|
18 |
8 |
p. 3867-3875
|
artikel
|
| 3 |
Architectures, electronic structures, and stabilities of Cu-doped Gen clusters: density functional modeling
|
Bandyopadhyay, Debashis
|
|
2012
|
18 |
8 |
p. 3887-3902
|
artikel
|
| 4 |
A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals
|
Özpınar, Gül Altınbaş
|
|
2012
|
18 |
8 |
p. 3455-3466
|
artikel
|
| 5 |
Binding of rhodamine B and kiton red S to cucurbit[7]uril: density functional investigations
|
Khedkar, Jayshree K.
|
|
2012
|
18 |
8 |
p. 3743-3750
|
artikel
|
| 6 |
Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study
|
Moradi, Morteza
|
|
2012
|
18 |
8 |
p. 3535-3540
|
artikel
|
| 7 |
Characteristics of beryllium bonds; a QTAIM study
|
Eskandari, K.
|
|
2012
|
18 |
8 |
p. 3481-3487
|
artikel
|
| 8 |
Characterization of nitrogen-bridged 1,2,4,5-tetrazine-, furazan-, and 1H-tetrazole-based polyheterocyclic compounds: heats of formation, thermal stability, and detonation properties
|
Wei, Tao
|
|
2012
|
18 |
8 |
p. 3467-3479
|
artikel
|
| 9 |
Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach
|
Kumar, Vipin
|
|
2012
|
18 |
8 |
p. 3969-3980
|
artikel
|
| 10 |
Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures
|
Kharissova, Oxana V.
|
|
2012
|
18 |
8 |
p. 3981-3992
|
artikel
|
| 11 |
Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets
|
Hassan, Sameer
|
|
2012
|
18 |
8 |
p. 3993-4004
|
artikel
|
| 12 |
Computational study on new natural polycyclic compounds of H1N1 influenza virus neuraminidase
|
Wang, Ye
|
|
2012
|
18 |
8 |
p. 3445-3453
|
artikel
|
| 13 |
Consequences of one-electron oxidation and one-electron reduction for 4-aminopyrimidine—DFT studies
|
Raczyńska, Ewa D.
|
|
2012
|
18 |
8 |
p. 3523-3533
|
artikel
|
| 14 |
Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations
|
Deshmukh, Vinayak
|
|
2012
|
18 |
8 |
p. 3723-3729
|
artikel
|
| 15 |
Density functional calculations for a high energy density compound of formula C6H6−n(NO2)n
|
Chi, Wei-Jie
|
|
2012
|
18 |
8 |
p. 3695-3704
|
artikel
|
| 16 |
Density functional investigation of hydrogen gas adsorption on Fe−doped pristine and Stone−Wales defected single−walled carbon nanotubes
|
Tabtimsai, Chanukorn
|
|
2012
|
18 |
8 |
p. 3941-3949
|
artikel
|
| 17 |
Density functional study on the derivatives of purine
|
Chi, Wei-Jie
|
|
2012
|
18 |
8 |
p. 3501-3506
|
artikel
|
| 18 |
Donor-enhanced bridge effect on the electronic properties of triphenylamine based dyes: density functional theory investigations
|
Irfan, Ahmad
|
|
2012
|
18 |
8 |
p. 3609-3615
|
artikel
|
| 19 |
3D-QSAR study of Chk1 kinase inhibitors based on docking
|
Zhao, Lingzhou
|
|
2012
|
18 |
8 |
p. 3669-3694
|
artikel
|
| 20 |
Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n = 1-8) clusters: comparison with pure gold clusters
|
Shao, Peng
|
|
2012
|
18 |
8 |
p. 3553-3562
|
artikel
|
| 21 |
Erratum to: Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets
|
Hassan, Sameer
|
|
2012
|
18 |
8 |
p. 4005
|
artikel
|
| 22 |
First principles studies of the graphene-phenol interactions
|
Hernández, José M. Galicia
|
|
2012
|
18 |
8 |
p. 3857-3866
|
artikel
|
| 23 |
Homology modeling of the human 5-HT1A, 5-HT2A, D1, and D2 receptors: model refinement with molecular dynamics simulations and docking evaluation
|
Yap, Beow Keat
|
|
2012
|
18 |
8 |
p. 3639-3655
|
artikel
|
| 24 |
Insights from comprehensive multiple receptor docking to HDAC8
|
Brunsteiner, Michael
|
|
2012
|
18 |
8 |
p. 3927-3939
|
artikel
|
| 25 |
Insights into the mechanisms of the selectivity filter of Escherichia coli aquaporin Z
|
Hu, Guodong
|
|
2012
|
18 |
8 |
p. 3731-3741
|
artikel
|
| 26 |
In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics tools
|
Mitra, Indrani
|
|
2012
|
18 |
8 |
p. 3951-3967
|
artikel
|
| 27 |
In silico investigation of interactions between human cannabinoid receptor-1 and its antagonists
|
Kuang, Guanglin
|
|
2012
|
18 |
8 |
p. 3831-3845
|
artikel
|
| 28 |
Local and global effects of Mg2+ on Ago and miRNA-target interactions
|
Ma, Zhi
|
|
2012
|
18 |
8 |
p. 3769-3781
|
artikel
|
| 29 |
Mechanisms and kinetics of thiotepa and tepa hydrolysis: DFT study
|
Torabifard, Hedieh
|
|
2012
|
18 |
8 |
p. 3563-3576
|
artikel
|
| 30 |
Modeling the weak hydrogen bonding of pyrrole and dichloromethane through Raman and DFT study
|
Singh, Dheeraj Kumar
|
|
2012
|
18 |
8 |
p. 3541-3552
|
artikel
|
| 31 |
Molecular docking studies of protein-nucleotide complexes using MOLSDOCK (mutually orthogonal Latin squares DOCK)
|
Viji, Shankaran Nehru
|
|
2012
|
18 |
8 |
p. 3705-3722
|
artikel
|
| 32 |
Molecular modeling and computational simulation of the photosystem-II reaction center to address isoproturon resistance in Phalaris minor
|
Singh, Durg Vijay
|
|
2012
|
18 |
8 |
p. 3903-3913
|
artikel
|
| 33 |
Odd-electron molecular theory of graphene hydrogenation
|
Sheka, Elena F.
|
|
2012
|
18 |
8 |
p. 3751-3768
|
artikel
|
| 34 |
Role of wobble base pair geometry for codon degeneracy: purine-type bases at the anticodon wobble position
|
Das, Gunajyoti
|
|
2012
|
18 |
8 |
p. 3805-3820
|
artikel
|
| 35 |
Selective oxidation of propylamine on oxygen-covered Au(111): a DFT study
|
Pang, Xian-Yong
|
|
2012
|
18 |
8 |
p. 3793-3804
|
artikel
|
| 36 |
Spectroscopic investigation and hydrogen-bonding analysis of triazinones
|
Dhas, Devadhas Arul
|
|
2011
|
18 |
8 |
p. 3587-3608
|
artikel
|
| 37 |
Study on the enantioselectivity inhibition mechanism of acetyl-coenzyme A carboxylase toward haloxyfop by homology modeling and MM-PBSA analysis
|
Tao, Jin
|
|
2012
|
18 |
8 |
p. 3783-3792
|
artikel
|
| 38 |
Targeting imidazoline site on monoamine oxidase B through molecular docking simulations
|
Moraes, Fernanda Pretto
|
|
2012
|
18 |
8 |
p. 3877-3886
|
artikel
|
| 39 |
The degradation mechanism of phenol induced by ozone in wastes system
|
Youmin, Sun
|
|
2012
|
18 |
8 |
p. 3821-3830
|
artikel
|
| 40 |
Theoretical studies on all-metal binuclear sandwich-like complexes M2(η4-E4)2 (M=Al, Ga, In; E=Sb, Bi)
|
Wang, Congzhi
|
|
2012
|
18 |
8 |
p. 3577-3586
|
artikel
|
| 41 |
Theoretical studies on the interaction of biphenyl inhibitors with Mycobacterium tuberculosis protein tyrosine phosphatase MptpB
|
Dong, Lihua
|
|
2012
|
18 |
8 |
p. 3847-3856
|
artikel
|
| 42 |
Theoretical studies on the Mo-catalyzed asymmetric intramolecular Pauson-Khand-type [2 + 2 + 1] cycloadditions of 3-allyloxy-1-propynylphosphonates
|
Meng, Qingxi
|
|
2012
|
18 |
8 |
p. 3489-3499
|
artikel
|
| 43 |
Theoretical study of the decomposition mechanisms and kinetics of the ingredients RDX in composition B
|
Zhang, Jian-Guo
|
|
2012
|
18 |
8 |
p. 3915-3926
|
artikel
|
| 44 |
Theoretical study of two-photon absorption properties and up-conversion efficiency of new symmetric organic π-conjugated molecules for photovoltaic devices
|
Hu, Zhong
|
|
2012
|
18 |
8 |
p. 3657-3667
|
artikel
|
| 45 |
Toward a better understanding of the interaction between TGF-β family members and their ALK receptors
|
Romano, Valentina
|
|
2012
|
18 |
8 |
p. 3617-3625
|
artikel
|
| 46 |
Transportation behavior of alkali ions through a cell membrane ion channel. A quantum chemical description of a simplified isolated model
|
Billes, Ferenc
|
|
2012
|
18 |
8 |
p. 3627-3637
|
artikel
|
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