| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Acidity in DMSO from the embedded cluster integral equation quantum solvation model
|
Heil, Jochen
|
|
2014
|
20 |
4 |
p. 1-8
|
artikel
|
| 2 |
A combined experimental and computational study of the esterification reaction of glycerol with acetic acid
|
Bedogni, Gabriel Alejandro
|
|
2014
|
20 |
4 |
p. 1-13
|
artikel
|
| 3 |
Adsorption of HCN on reduced graphene oxides: a first–principles study
|
Zhao, Meilian
|
|
2014
|
20 |
4 |
p. 1-9
|
artikel
|
| 4 |
A quantum chemistry study of natural gas hydrates
|
Atilhan, Mert
|
|
2014
|
20 |
4 |
p. 1-15
|
artikel
|
| 5 |
A quantum chemistry study on thermochemical properties of high energy-density endothermic hydrocarbon fuel JP-10
|
Qin, Xiao-Mei
|
|
2014
|
20 |
4 |
p. 1-8
|
artikel
|
| 6 |
A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories
|
Pereira, Douglas Henrique
|
|
2014
|
20 |
4 |
p. 1-14
|
artikel
|
| 7 |
Calculation of the two-dimensional non-separable partition function for two molecular systems
|
Simón-Carballido, Luis
|
|
2014
|
20 |
4 |
p. 1-7
|
artikel
|
| 8 |
CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions
|
Esrafili, Mehdi D.
|
|
2014
|
20 |
4 |
p. 1-9
|
artikel
|
| 9 |
Computational investigations into the substituent effects of –N3, –NF2, –NO2, and –NH2 on the structure, sensitivity and detonation properties of N, N′-azobis(1, 2, 4-triazole)
|
Yang, Junqing
|
|
2014
|
20 |
4 |
p. 1-12
|
artikel
|
| 10 |
Computational studies on the energetic properties of polynitroxanthines
|
Li, Mei
|
|
2014
|
20 |
4 |
p. 1-8
|
artikel
|
| 11 |
Cα torsion angles as a flexible criterion to extract secrets from a molecular dynamics simulation
|
Victor Paul Raj, Fredrick Robin Devadoss
|
|
2014
|
20 |
4 |
p. 1-16
|
artikel
|
| 12 |
Definition of the binding mode of phosphoinositide 3-kinase α-selective inhibitor A-66S through molecular dynamics simulation
|
Bian, Xiaoli
|
|
2014
|
20 |
4 |
p. 1-10
|
artikel
|
| 13 |
Density functional theory study of mixed-phase TiO2: heterostructures and electronic properties
|
Li, Wei-Kun
|
|
2014
|
20 |
4 |
p. 1-7
|
artikel
|
| 14 |
Determination of the shape and curvature of nonplanar lipid bilayers that are bent in a single plane in molecular dynamics simulations
|
Yesylevskyy, S. O.
|
|
2014
|
20 |
4 |
p. 1-8
|
artikel
|
| 15 |
DFT investigation of the vibrational properties of GC Watson-Crick and Hoogsteen base pairs in the presence of Mg2+, Ca2+, and Cu2+ ions
|
Morari, Cristian
|
|
2014
|
20 |
4 |
p. 1-7
|
artikel
|
| 16 |
DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal
|
Solís-Calero, Christian
|
|
2014
|
20 |
4 |
p. 1-14
|
artikel
|
| 17 |
Discovery of new druggable sites in the anti-cholesterol target HMG-CoA reductase by computational alanine scanning mutagenesis
|
Gesto, D. S.
|
|
2014
|
20 |
4 |
p. 1-13
|
artikel
|
| 18 |
Effect of stepwise microhydration on the guanidinium···π interaction
|
Rodríguez-Sanz, Ana A.
|
|
2014
|
20 |
4 |
p. 1-10
|
artikel
|
| 19 |
Electronic polarization stabilizes tertiary structure prediction of HP-36
|
Duan, Li L.
|
|
2014
|
20 |
4 |
p. 1-19
|
artikel
|
| 20 |
Empty versus filled polyhedra: 11 vertex bare germanium clusters
|
Uţă, Matei-Maria
|
|
2014
|
20 |
4 |
p. 1-5
|
artikel
|
| 21 |
Full kinetics investigation of the formation reaction of phosphonate esters in the gas-phase: a theoretical study
|
Kazemian, Mohammad Amin
|
|
2014
|
20 |
4 |
p. 1-19
|
artikel
|
| 22 |
Host-guest complexes of calix[4]tubes - prediction of ion selectivity by quantum chemical calculations VI
|
Begel, Svetlana
|
|
2014
|
20 |
4 |
p. 1-11
|
artikel
|
| 23 |
Implementing electrostatic polarization cannot fill the gap between experimental and theoretical measurements for the ultrafast fluorescence decay of myoglobin
|
Lin, Bingbing
|
|
2014
|
20 |
4 |
p. 1-9
|
artikel
|
| 24 |
Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations
|
Koc, Husnu
|
|
2014
|
20 |
4 |
p. 1-12
|
artikel
|
| 25 |
Mechanism of OH-initiated atmospheric oxidation of E/Z-CF3CF = CFCF3: a quantum mechanical study
|
Ai, Li-ling
|
|
2014
|
20 |
4 |
p. 1-10
|
artikel
|
| 26 |
Mechanistic aspects of the lycopodine Michael-Claisen domino cyclization
|
Eger, Wilhelm A.
|
|
2014
|
20 |
4 |
p. 1-8
|
artikel
|
| 27 |
Mechanistic insights for β-cyclodextrin catalyzed phosphodiester hydrolysis
|
Rahimian, Mahboobeh
|
|
2014
|
20 |
4 |
p. 1-9
|
artikel
|
| 28 |
Microhydration of caesium compounds: Cs, CsOH, CsI and Cs2I2 complexes with one to three H2O molecules of nuclear safety interest
|
Sudolská, Mária
|
|
2014
|
20 |
4 |
p. 1-15
|
artikel
|
| 29 |
Molecular dynamics investigation of Helicobacter pylori chemotactic protein CheY1 and two mutants
|
Yildirim, Ahmet
|
|
2014
|
20 |
4 |
p. 1-8
|
artikel
|
| 30 |
Molecular interaction of PCB180 to human serum albumin: insights from spectroscopic and molecular modelling studies
|
Fang, Senbiao
|
|
2014
|
20 |
4 |
p. 1-10
|
artikel
|
| 31 |
Multipolar electrostatics based on the Kriging machine learning method: an application to serine
|
Yuan, Yongna
|
|
2014
|
20 |
4 |
p. 1-16
|
artikel
|
| 32 |
Mutations in herpes simplex virus gD protein affect receptor binding by different molecular mechanisms
|
Stump, Joachim D.
|
|
2014
|
20 |
4 |
p. 1-11
|
artikel
|
| 33 |
Novel hydrazine derivatives as selective DPP-IV inhibitors: findings from virtual screening and validation through molecular dynamics simulations
|
Tanwar, Omprakash
|
|
2014
|
20 |
4 |
p. 1-16
|
artikel
|
| 34 |
On the regioselectivity of the mononuclear copper-catalyzed cycloaddition of azide and alkynes (CuAAC). A quantum chemical topological study
|
Calvo-Losada, Saturnino
|
|
2014
|
20 |
4 |
p. 1-7
|
artikel
|
| 35 |
ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface
|
Gamallo, Pablo
|
|
2014
|
20 |
4 |
p. 1-11
|
artikel
|
| 36 |
Recognition of 2′,5′-linked oligoadenylates by human ribonuclease L: molecular dynamics study
|
Maláč, Kamil
|
|
2014
|
20 |
4 |
p. 1-19
|
artikel
|
| 37 |
Recognition of 2′,5′-linked oligoadenylates by human ribonuclease L: molecular dynamics study
|
Maláč, Kamil
|
|
|
20 |
4 |
|
artikel
|
| 38 |
Roles of electrostatic interaction and dispersion in CH···CH, CH···π, and π···π ethylene dimers
|
Cao, Ye
|
|
2014
|
20 |
4 |
p. 1-12
|
artikel
|
| 39 |
Structures and electro-optical properties of Möbius [n]Cyclacenes[13–18]: a theoretical study
|
Gao, Ying
|
|
2014
|
20 |
4 |
p. 1-7
|
artikel
|
| 40 |
Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules
|
Armaković, Stevan
|
|
2014
|
20 |
4 |
p. 1-14
|
artikel
|
| 41 |
Switching the conductance of a molecular junction using a proton transfer reaction
|
Hofmeister, Chriszandro
|
|
2014
|
20 |
4 |
p. 1-5
|
artikel
|
| 42 |
Theoretical and experimental investigation of stability and spectra of doped Ag:ZnSe nanocrystals
|
Xu, Shuhong
|
|
2014
|
20 |
4 |
p. 1-6
|
artikel
|
| 43 |
Theoretical insight on novel donor-acceptor exTTF-based dyes for dye-sensitized solar cells
|
Calbo, Joaquín
|
|
2014
|
20 |
4 |
p. 1-10
|
artikel
|
| 44 |
Theoretical investigation on the crystal structures and electron transport properties of several nitrogen-rich pentacene derivatives
|
Zhao, Caibin
|
|
2014
|
20 |
4 |
p. 1-11
|
artikel
|
| 45 |
Theoretical investigation on the structure and performance of N, N′-azobis-polynitrodiazoles
|
Jing, Mei
|
|
2014
|
20 |
4 |
p. 1-9
|
artikel
|
| 46 |
Theoretical studies on benzo[1,2,4]triazine-based high-energy materials
|
Singh, Hari Ji
|
|
2014
|
20 |
4 |
p. 1-10
|
artikel
|
| 47 |
Theoretical study of oxidation of monovacancies in hexagonal boron nitride (h-BN) sheet by oxygen molecules
|
Feng, Jing-wen
|
|
2014
|
20 |
4 |
p. 1-8
|
artikel
|
| 48 |
Theoretical study on absorption and emission spectra of adenine analogues
|
Liu, Hongxia
|
|
2014
|
20 |
4 |
p. 1-10
|
artikel
|
| 49 |
Theoretical study on the mechanisms of polyethylene electrical breakdown strength increment by the addition of voltage stabilizers
|
Zhang, Hui
|
|
2014
|
20 |
4 |
p. 1-11
|
artikel
|
| 50 |
Two new atom centered fragment descriptors and scoring function enhance classification of antibacterial activity
|
Kandel, Durga Datta
|
|
2014
|
20 |
4 |
p. 1-13
|
artikel
|
| 51 |
Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study
|
Fernández-Herrera, María A.
|
|
2014
|
20 |
4 |
p. 1-7
|
artikel
|
| 52 |
Zinc-, cadmium-, and mercury-containing one-dimensional tetraphenylporphyrin arrays: a DFT study
|
Castillo, Ulises Jiménez
|
|
2014
|
20 |
4 |
p. 1-13
|
artikel
|
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