| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na+⋯benzonitrile⋯H2O ternary complex
|
Zhao, Guang-ming
|
|
2014
|
20 |
7 |
p. 1-13
|
artikel
|
| 2 |
A comparison of various optimization algorithms of protein–ligand docking programs by fitness accuracy
|
Guo, Liyong
|
|
2014
|
20 |
7 |
p. 1-10
|
artikel
|
| 3 |
A detailed reactive cross section study of X + Li2 → Li + LiX, with X = H, D, T, and Mu
|
Cunha, Wiliam F. da
|
|
2014
|
20 |
7 |
p. 1-9
|
artikel
|
| 4 |
A DFT study on the adsorption of benzodiazepines to vermiculite surfaces
|
Carvalho, A. J. Palace
|
|
2014
|
20 |
7 |
p. 1-8
|
artikel
|
| 5 |
Alternative analytical forms to model diatomic systems based on the deformed exponential function
|
Fonsêca, José Erinaldo da
|
|
2014
|
20 |
7 |
p. 1-10
|
artikel
|
| 6 |
An innovative synergistic grid approach to the computational study of protein aggregation mechanisms
|
Faginas-Lago, Noelia
|
|
2014
|
20 |
7 |
p. 1-9
|
artikel
|
| 7 |
Apparent basicities of the surfaces characterizing the dominant crystal habits of distinct polymorphic forms of 4-aminosulfonamide
|
Cysewski, Piotr
|
|
2014
|
20 |
7 |
p. 1-10
|
artikel
|
| 8 |
A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations
|
Krah, Tim
|
|
2014
|
20 |
7 |
p. 1-7
|
artikel
|
| 9 |
Binding-competent states for L-arginine in E. coli arginine repressor apoprotein
|
Pandey, Saurabh Kumar
|
|
2014
|
20 |
7 |
p. 1-9
|
artikel
|
| 10 |
Biomimetic polymers of plant cutin: an approach from molecular modeling
|
San-Miguel, Miguel A.
|
|
2014
|
20 |
7 |
p. 1-7
|
artikel
|
| 11 |
Complexity measure and quantum shape-phase transitions in the two-dimensional limit of the vibron model
|
Romera, Elvira
|
|
2014
|
20 |
7 |
p. 1-5
|
artikel
|
| 12 |
Computational and experimental studies on the triplet states of various N-substituted 4,5,6,7-tetrachlorophthalimides
|
Kelterer, Anne-Marie
|
|
2014
|
20 |
7 |
p. 1-13
|
artikel
|
| 13 |
Computational chemistry of natural products: a comparison of the chemical reactivity of isonaringin calculated with the M06 family of density functionals
|
Glossman-Mitnik, Daniel
|
|
2014
|
20 |
7 |
p. 1-7
|
artikel
|
| 14 |
Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations
|
Taioli, Simone
|
|
2014
|
20 |
7 |
p. 1-13
|
artikel
|
| 15 |
Computational study of interactions and nuclear magnetic shielding constants in linear chains of formamide clusters
|
Sánchez, Marina
|
|
2014
|
20 |
7 |
p. 1-8
|
artikel
|
| 16 |
Core–valence correlation effects on IR calculations: the BF3 and BCl3 cases
|
Richter, Wagner E.
|
|
2014
|
20 |
7 |
p. 1-5
|
artikel
|
| 17 |
DFT study of sulfur derivatives of cumulenes and their protonated forms of interstellar interest and calculations of dissociation energies of protonated forms (SC(CH)Cn-2S)+ (n = 3-8)
|
Benmensour, Mohamed Ali
|
|
2014
|
20 |
7 |
p. 1-11
|
artikel
|
| 18 |
Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X
|
Galembeck, Sérgio E.
|
|
2014
|
20 |
7 |
p. 1-11
|
artikel
|
| 19 |
Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study
|
Kamsri, Pharit
|
|
2014
|
20 |
7 |
p. 1-12
|
artikel
|
| 20 |
EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations
|
Hennemann, Matthias
|
|
2014
|
20 |
7 |
p. 1-11
|
artikel
|
| 21 |
Evaluation of active designs of cephalosporin C acylase by molecular dynamics simulation and molecular docking
|
Li, Qing
|
|
2014
|
20 |
7 |
p. 1-12
|
artikel
|
| 22 |
Evaluation of the antiradical activity of hyperjovinol-A utilizing donor-acceptor maps
|
Alfaro, Rogelio A. Delgado
|
|
2014
|
20 |
7 |
p. 1-11
|
artikel
|
| 23 |
Exploring the structural and functional impact of the ALK F1174L mutation using bioinformatics approach
|
Kumar, Anish
|
|
2014
|
20 |
7 |
p. 1-7
|
artikel
|
| 24 |
Homology modeling and protein engineering of alkane monooxygenase in Burkholderia thailandensis MSMB121: in silico insights
|
Jain, Chakresh Kumar
|
|
2014
|
20 |
7 |
p. 1-11
|
artikel
|
| 25 |
Hydrogen bonding analysis of phosphoric acid–N,N-dimethylformamide mixtures
|
Fedorova, Irina V.
|
|
2014
|
20 |
7 |
p. 1-7
|
artikel
|
| 26 |
Improved hybrid optimization algorithm for 3D protein structure prediction
|
Zhou, Changjun
|
|
2014
|
20 |
7 |
p. 1-12
|
artikel
|
| 27 |
Indigo adsorption on a silicate surface: a theoretical density functional study
|
Iuga, Cristina
|
|
2014
|
20 |
7 |
p. 1-11
|
artikel
|
| 28 |
Induced fit docking, pharmacophore modeling, and molecular dynamic simulations on thiazolidinedione derivatives to explore key interactions with Tyr48 in polyol pathway
|
Vijjulatha, Manga
|
|
2014
|
20 |
7 |
p. 1-14
|
artikel
|
| 29 |
Industrial applications of in silico ADMET
|
Beck, Bernd
|
|
2014
|
20 |
7 |
p. 1-15
|
artikel
|
| 30 |
Influence of different free radicals on scavenging potency of gallic acid
|
Đorović, Jelena
|
|
2014
|
20 |
7 |
p. 1-9
|
artikel
|
| 31 |
In silico identification, structural characterization, and phylogenetic analysis of MdesDEF-2: a novel defensin from the Hessian fly, Mayetiola destructor
|
Porto, William F.
|
|
2014
|
20 |
7 |
p. 1-8
|
artikel
|
| 32 |
Interdomain communication in the endonuclease/motor subunit of type I restriction-modification enzyme EcoR124I
|
Sinha, Dhiraj
|
|
2014
|
20 |
7 |
p. 1-13
|
artikel
|
| 33 |
Modeling bacterial quorum sensing in open and closed environments: potential discrepancies between agar plate and culture flask experiments
|
Bihary, Dóra
|
|
2014
|
20 |
7 |
p. 1-6
|
artikel
|
| 34 |
Modeling the selectivity of indoor pollution gases over N2 on covalent organic frameworks
|
Li, Wenliang
|
|
2014
|
20 |
7 |
p. 1-6
|
artikel
|
| 35 |
Natural bond orbital/natural J-coupling study of vicinal couplings
|
García de la Vega, José M.
|
|
2014
|
20 |
7 |
p. 1-7
|
artikel
|
| 36 |
Partly saturated polyacene structures: a theoretical study
|
El Khatib, Muammar
|
|
2014
|
20 |
7 |
p. 1-13
|
artikel
|
| 37 |
Potential energy function information from quantum phase shift using the variable phase method
|
Lemes, Nelson H. T.
|
|
2014
|
20 |
7 |
p. 1-6
|
artikel
|
| 38 |
Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique
|
Ge, Ni-Na
|
|
2014
|
20 |
7 |
p. 1-9
|
artikel
|
| 39 |
Role of sulfonation in the stability, reactivity, and selectivity of poly(ether imide) used to develop ion exchange membranes: DFT study with application to fuel cells
|
López-Chávez, Ernesto
|
|
2014
|
20 |
7 |
p. 1-9
|
artikel
|
| 40 |
Rovibrational energy and spectroscopic constant calculations of CH 4 ⋯ CH4, CH 4 ⋯ H2 O, CH 4 ⋯ CHF3, and H 2O ⋯ CHF3 dimers
|
Cunha, Wiliam F.
|
|
2014
|
20 |
7 |
p. 1-7
|
artikel
|
| 41 |
Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study
|
Zielinski, François
|
|
2014
|
20 |
7 |
p. 1-17
|
artikel
|
| 42 |
Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rhn, Rhn+, Rhn- ; n = 10-13]
|
Mora, M. A.
|
|
2014
|
20 |
7 |
p. 1-6
|
artikel
|
| 43 |
Structural and functional alterations of myoglobin by glucose-protein interactions
|
You, Yong
|
|
2014
|
20 |
7 |
p. 1-6
|
artikel
|
| 44 |
Structural, electronic, and magnetic properties of the Fe-doped GaP nanotubes
|
Hajiheidari, Farideh
|
|
2014
|
20 |
7 |
p. 1-5
|
artikel
|
| 45 |
Substituent effects on molecular properties of dicarba-closo-dodecarborane derivatives
|
Junqueira, Georgia M. A.
|
|
2014
|
20 |
7 |
p. 1-9
|
artikel
|
| 46 |
Testing the sensitivities of noncognate inhibitors to varicella zoster virus thymidine kinase: implications for postherpetic neuralgia therapy with existing agents
|
Yang, Lianjuan
|
|
2014
|
20 |
7 |
p. 1-10
|
artikel
|
| 47 |
The low-lying electronic states of ReB
|
Borin, Antonio Carlos
|
|
2014
|
20 |
7 |
p. 1-5
|
artikel
|
| 48 |
The mechanistic study of the hydroxyl radical reaction with trans-2-chlorovinyldichloroarsine
|
Zhang, Wanqiao
|
|
2014
|
20 |
7 |
p. 1-19
|
artikel
|
| 49 |
Theoretical studies of separation of cis–trans isomers using dinuclear (Cu2+- and Zn2+-based) cryptates
|
Bandaru, Sateesh
|
|
2014
|
20 |
7 |
p. 1-6
|
artikel
|
| 50 |
Theoretical studies on degradation mechanism for OH-initiated reactions with diuron in water system
|
Ren, Xiaohua
|
|
2014
|
20 |
7 |
p. 1-12
|
artikel
|
| 51 |
Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells
|
Li, Hai-Bin
|
|
2014
|
20 |
7 |
p. 1-12
|
artikel
|
| 52 |
Theoretical study of solvent effects on RDX crystal quality and sensitivity using an implicit solvation model
|
Chen, Gang
|
|
2014
|
20 |
7 |
p. 1-9
|
artikel
|
| 53 |
Theoretical study on the reaction mechanism of carbaryl with OH radicals
|
Sun, Shengmin
|
|
2014
|
20 |
7 |
p. 1-10
|
artikel
|
| 54 |
Theoretical study on the structure and stability of [1,2,5] oxadiazolo [3,4-e] [1,2,3,4]-tetrazine-4,6-Di-N-dioxide (FTDO)
|
Lai, Wei-Peng
|
|
2014
|
20 |
7 |
p. 1-10
|
artikel
|
| 55 |
Thermodynamic and conformational insights into the phase transition of a single flexible homopolymer chain using replica exchange Monte Carlo method
|
Wang, Lei
|
|
2014
|
20 |
7 |
p. 1-10
|
artikel
|
| 56 |
Understanding electrostatic and steric requirements related to hypertensive action of AT1 antagonists using molecular modeling techniques
|
C. Silva, Danielle da
|
|
2014
|
20 |
7 |
p. 1-14
|
artikel
|
| 57 |
Understanding the domino retro [3+2] cycloaddition/cyclization reaction of bicyclic isoxazolidines in the synthesis of spirocyclic alkaloids. A DFT study
|
Layeb, Hatem
|
|
2014
|
20 |
7 |
p. 1-11
|
artikel
|
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