| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A new comparison theorem on Hellmann potential
|
Sen, K. D.
|
|
2018
|
24 |
10 |
p. 1-5
|
artikel
|
| 2 |
Bacterial flagellar switching: a molecular mechanism directed by the logic of an electric motor
|
Maiti, Shyantani
|
|
2018
|
24 |
10 |
p. 1-10
|
artikel
|
| 3 |
Bergenin: a computationally proven promising scaffold for novel galectin-3 inhibitors
|
Jayakody, Ranga Srinath
|
|
2018
|
24 |
10 |
p. 1-11
|
artikel
|
| 4 |
Boron–nitrogen dative bond
|
Pupim, Carina F.
|
|
2018
|
24 |
10 |
p. 1-8
|
artikel
|
| 5 |
Bound state solutions of Schrödinger equation with modified Mobius square potential (MMSP) and its thermodynamic properties
|
Okorie, Uduakobong S.
|
|
2018
|
24 |
10 |
p. 1-12
|
artikel
|
| 6 |
Bound state solutions of Schrödinger equation with modified Mobius square potential (MMSP) and its thermodynamic properties
|
Okorie, Uduakobong S.
|
|
|
24 |
10 |
|
artikel
|
| 7 |
Cage-like B40C30, B40C40, and B40C50: high-symmetry heterofullerenes isovalent with C60, C70, and C80
|
Yan, Miao
|
|
2018
|
24 |
10 |
p. 1-6
|
artikel
|
| 8 |
Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?
|
Hoffmann, Guillaume
|
|
2018
|
24 |
10 |
p. 1-12
|
artikel
|
| 9 |
Catalytic mechanism of type C sialidase from Streptococcus pneumoniae: from covalent intermediate to final product
|
Xiong, Jing
|
|
2018
|
24 |
10 |
p. 1-12
|
artikel
|
| 10 |
Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces
|
Poaty, Lodvert Tchibota
|
|
2018
|
24 |
10 |
p. 1-8
|
artikel
|
| 11 |
Effects of different dopant elements on structures, electronic properties, and sensitivity characteristics of nitromethane
|
Zhong, Mi
|
|
2018
|
24 |
10 |
p. 1-9
|
artikel
|
| 12 |
Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspective
|
Amador-Balderas, Jorge A.
|
|
2018
|
24 |
10 |
p. 1-6
|
artikel
|
| 13 |
Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study
|
Reddy, K. Vijay
|
|
2018
|
24 |
10 |
p. 1-11
|
artikel
|
| 14 |
Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg2+ system: molecular dynamics and quantum calculations
|
Assis, Letícia C.
|
|
2018
|
24 |
10 |
p. 1-12
|
artikel
|
| 15 |
Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics
|
Jha, Swarn
|
|
2018
|
24 |
10 |
p. 1-16
|
artikel
|
| 16 |
Investigation of net unidirectional ring shuttling in a chemically fueled [2]catenane
|
Bazargan, Gloria
|
|
2018
|
24 |
10 |
p. 1-9
|
artikel
|
| 17 |
Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness
|
Franco-Pérez, Marco
|
|
2018
|
24 |
10 |
p. 1-8
|
artikel
|
| 18 |
Morphology dependent optical response tuning in planar square-shaped array of sodium nanoparticles
|
Mokkath, Junais Habeeb
|
|
2018
|
24 |
10 |
p. 1-5
|
artikel
|
| 19 |
On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride
|
Chamorro, Eduardo
|
|
2018
|
24 |
10 |
p. 1-12
|
artikel
|
| 20 |
Optical properties of anatase TiO2: synergy between transition metal doping and oxygen vacancies
|
González-Torres, Julio César
|
|
2018
|
24 |
10 |
p. 1-11
|
artikel
|
| 21 |
Receptor pharmacophore ensemble (REPHARMBLE): a probabilistic pharmacophore modeling approach using multiple protein-ligand complexes
|
Kumar, Sivakumar Prasanth
|
|
2018
|
24 |
10 |
p. 1-15
|
artikel
|
| 22 |
RETRACTED ARTICLE:Theoretical study of the fragmentation of ionized benzophenone
|
Khemiri, Noura
|
|
2018
|
24 |
10 |
p. 1-8
|
artikel
|
| 23 |
Scavenging of hydroxyl, methoxy, and nitrogen dioxide free radicals by some methylated isoflavones
|
Tiwari, Manish Kumar
|
|
2018
|
24 |
10 |
p. 1-17
|
artikel
|
| 24 |
Structural and dynamic characterization of human Wnt2-Fzd7 complex using computational approaches
|
Kalhor, Hourieh
|
|
2018
|
24 |
10 |
p. 1-14
|
artikel
|
| 25 |
Structure, electronic properties, and NBO and TD-DFT analyses of nickel(II), zinc(II), and palladium(II) complexes based on Schiff-base ligands
|
Guelai, Amina
|
|
2018
|
24 |
10 |
p. 1-12
|
artikel
|
| 26 |
Structures, intermolecular interactions, and chemical hardness of binary water–organic solvents: a molecular dynamics study
|
Aguilera-Segura, Sonia M.
|
|
2018
|
24 |
10 |
p. 1-14
|
artikel
|
| 27 |
The adsorption of human defensin 5 on bacterial membranes: simulation studies
|
Awang, Tadsanee
|
|
2018
|
24 |
10 |
p. 1-9
|
artikel
|
| 28 |
The influence of correlation on (de)localization indices from a valence bond perspective
|
Acke, Guillaume
|
|
2018
|
24 |
10 |
p. 1-5
|
artikel
|
| 29 |
Theoretical design of metal-phthalocyanine dye-sensitized solar cells with improved efficiency
|
Harrath, K.
|
|
2018
|
24 |
10 |
p. 1-11
|
artikel
|
| 30 |
Theoretical design of novel energetic salts derived from bicyclo-HMX
|
Zhang, Cong
|
|
2018
|
24 |
10 |
p. 1-8
|
artikel
|
| 31 |
Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H2O system
|
Pan, Jie
|
|
2018
|
24 |
10 |
p. 1-14
|
artikel
|
| 32 |
Theoretical rate constant of methane oxidation from the conventional transition-state theory
|
Aranda, Claudia
|
|
2018
|
24 |
10 |
p. 1-8
|
artikel
|
| 33 |
The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis
|
Bhattacharya, Barnali
|
|
2018
|
24 |
10 |
p. 1-13
|
artikel
|
| 34 |
Towards a comprehensive understanding of the Si(100)-2×1 surface termination through hydrogen passivation using methylamine and methanol: a theoretical approach
|
Debnath, Tanay
|
|
2018
|
24 |
10 |
p. 1-10
|
artikel
|
| 35 |
When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains
|
Chou, Chien-Pin
|
|
2018
|
24 |
10 |
p. 1-13
|
artikel
|
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