| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions
|
Gómez-Pérez, José R.
|
|
2018
|
24 |
9 |
p. 1-9
|
artikel
|
| 2 |
Addition of tryptophan methyl-ester on [60]fullerene: theoretical investigation of the mechanisms of azomethine ylides and fulleropyrrolidine formation
|
Omri, Nabil
|
|
2018
|
24 |
9 |
p. 1-15
|
artikel
|
| 3 |
An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation
|
Wang, Yuanqiang
|
|
2018
|
24 |
9 |
p. 1-13
|
artikel
|
| 4 |
Changes to the dissociation barrier of H2 due to buckling induced by a chemisorbed hydrogen on a doped graphene surface
|
Hernández-Hernández, A.
|
|
2018
|
24 |
9 |
p. 1-9
|
artikel
|
| 5 |
Characterizing the sensitivity of bonds to the curvature of carbon nanotubes
|
Deb, Jyotirmoy
|
|
2018
|
24 |
9 |
p. 1-11
|
artikel
|
| 6 |
Chemical descriptors for describing physico-chemical properties with applications to geosciences
|
Vigneresse, Jean-Louis
|
|
2018
|
24 |
9 |
p. 1-14
|
artikel
|
| 7 |
Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function
|
Méndez, Mariano
|
|
2018
|
24 |
9 |
p. 1-19
|
artikel
|
| 8 |
COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations
|
Weingart, Oliver
|
|
2018
|
24 |
9 |
p. 1-30
|
artikel
|
| 9 |
Competition between tetrel bond and pnicogen bond in complexes of TX3-ZX2 and NH3
|
Li, Yan
|
|
2018
|
24 |
9 |
p. 1-9
|
artikel
|
| 10 |
Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics
|
Cruz, Josiane V.
|
|
2018
|
24 |
9 |
p. 1-16
|
artikel
|
| 11 |
Computational studies on the hydride transfer barrier for the catalytic hydrogenation of CO2 by different Ni(II) complexes
|
Biswas, Santu
|
|
2018
|
24 |
9 |
p. 1-9
|
artikel
|
| 12 |
Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6–8, cavitands
|
Ghara, Manas
|
|
2018
|
24 |
9 |
p. 1-7
|
artikel
|
| 13 |
Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation
|
Panneer, Shyam Vinod Kumar
|
|
2018
|
24 |
9 |
p. 1-14
|
artikel
|
| 14 |
Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT
|
Shah, E. V.
|
|
2018
|
24 |
9 |
p. 1-7
|
artikel
|
| 15 |
Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activity
|
Gutiérrez-Flores, Jorge
|
|
2018
|
24 |
9 |
p. 1-7
|
artikel
|
| 16 |
Density-functional study of hydrogen cyanide adsorption on silicene nanoribbons
|
Walia, Gurleen Kaur
|
|
2018
|
24 |
9 |
p. 1-5
|
artikel
|
| 17 |
Effect of external static electric fields on the dynamic heterogeneity of ionic liquids
|
Sang, Ge
|
|
2018
|
24 |
9 |
p. 1-7
|
artikel
|
| 18 |
Extra precision glide docking, free energy calculation and molecular dynamics studies of 1,2-diarylethane derivatives as potent urease inhibitors
|
Gupta, Sheetal
|
|
2018
|
24 |
9 |
p. 1-27
|
artikel
|
| 19 |
Global and local charge transfer in electron donor-acceptor complexes
|
Orozco-Valencia, Ulises
|
|
2018
|
24 |
9 |
p. 1-14
|
artikel
|
| 20 |
High-temperature superconductivity as viewed from the maximum hardness principle
|
Grochala, Wojciech
|
|
2018
|
24 |
9 |
p. 1-7
|
artikel
|
| 21 |
Homology modeling, molecular docking, and dynamics of two α-methyl-d-mannoside-specific lectins from Arachis genus
|
Nascimento, Kyria Santiago
|
|
2018
|
24 |
9 |
p. 1-10
|
artikel
|
| 22 |
Identification of small molecule inhibitors of ALK2: a virtual screening, density functional theory, and molecular dynamics simulations study
|
Kausar, Tasneem
|
|
2018
|
24 |
9 |
p. 1-15
|
artikel
|
| 23 |
Indices to evaluate the reliability of coarse-grained representations of mixed inter/intramolecular vibrations
|
Isogai, Makoto
|
|
2018
|
24 |
9 |
p. 1-8
|
artikel
|
| 24 |
Influence of electric fields on the efficiency of multilayer graphene membrane
|
Kargar, M.
|
|
2018
|
24 |
9 |
p. 1-8
|
artikel
|
| 25 |
In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1)
|
Kumar, Amarjeet
|
|
2018
|
24 |
9 |
p. 1-18
|
artikel
|
| 26 |
Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects
|
Haskopoulos, Anastasios
|
|
2018
|
24 |
9 |
p. 1-14
|
artikel
|
| 27 |
Investigating the structural properties of the active conformation BTL2 of a lipase from Geobacillus thermocatenulatus in toluene using molecular dynamic simulations and engineering BTL2 via in-silico mutation
|
Yenenler, Aslı
|
|
2018
|
24 |
9 |
p. 1-13
|
artikel
|
| 28 |
Isomeric effects tuning the electron transport in carotenoid derivatives: from ohmic to rectifier behavior
|
Guedes, A. M.
|
|
2018
|
24 |
9 |
p. 1-9
|
artikel
|
| 29 |
Ligand-induced symmetry breaking and concomitant blueshift in the emission wavelength of an octahedral chromium complex
|
Majumder, Manoj
|
|
2018
|
24 |
9 |
p. 1-8
|
artikel
|
| 30 |
Local electrophilicity
|
Robles, Andrés
|
|
2018
|
24 |
9 |
p. 1-12
|
artikel
|
| 31 |
Mechanism and kinetic analysis of PCDD/Fs formation from aliphatic hydrocarbons (C2H2, C2H4, C3H6, C4H8) precursors
|
Gao, Zhengyang
|
|
2018
|
24 |
9 |
p. 1-9
|
artikel
|
| 32 |
Microscopic understanding of electrocatalytic reduction of CO2 on Pd-polyaniline composite: an ab initio study
|
Sahu, Amit
|
|
2018
|
24 |
9 |
p. 1-12
|
artikel
|
| 33 |
Molecular dynamics study on deformation and mechanics of nanoscale Au/Cu multilayers under indentation
|
Wu, Cheng-Da
|
|
2018
|
24 |
9 |
p. 1-7
|
artikel
|
| 34 |
Molecular modeling approach to elucidate gas phase hydrodeoxygenation of guaiacol over a Pd(111) catalyst within DFT framework
|
Verma, Anand Mohan
|
|
2018
|
24 |
9 |
p. 1-16
|
artikel
|
| 35 |
Planar ten-membered 10-π-electron aromatic (CH)5(XH)5 {X = Ge, Sn} systems
|
Mondal, Sukanta
|
|
2018
|
24 |
9 |
p. 1-7
|
artikel
|
| 36 |
Poly (n-butyl cyanoacrylate) as a nanocarrier for rivastigmine transport across the blood–brain barrier in Alzheimer’s disease treatment: a perspective from molecular dynamics simulations
|
Mousavi, Seyed Vahid
|
|
2018
|
24 |
9 |
p. 1-13
|
artikel
|
| 37 |
Quantum simulation of nanosized materials: 100 years of mystery is solved
|
Tachibana, Akitomo
|
|
2018
|
24 |
9 |
p. 1-8
|
artikel
|
| 38 |
Quasi-continuum simulations of side-to-side nanowelding of metals
|
Wu, Cheng-Da
|
|
2018
|
24 |
9 |
p. 1-8
|
artikel
|
| 39 |
Statistical-like signature of molecular basis sets
|
Carbó-Dorca, Ramon
|
|
2018
|
24 |
9 |
p. 1-6
|
artikel
|
| 40 |
Structural stability and buckling analysis of a series of carbon nanotorus using molecular dynamics simulations
|
Ajori, S.
|
|
2018
|
24 |
9 |
p. 1-8
|
artikel
|
| 41 |
Study of the antimalarial activity of 4-aminoquinoline compounds against chloroquine-sensitive and chloroquine-resistant parasite strains
|
Lawrenson, Alexandre S.
|
|
2018
|
24 |
9 |
p. 1-11
|
artikel
|
| 42 |
The Hellmann-Feynman theorem: a perspective
|
Politzer, Peter
|
|
2018
|
24 |
9 |
p. 1-7
|
artikel
|
| 43 |
The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical survey
|
Silva, Rodrigo A. L.
|
|
2018
|
24 |
9 |
p. 1-8
|
artikel
|
| 44 |
Theoretical insights into the excited-state properties of room-temperature phosphorescence-emitting N-substituted naphthalimides
|
Samanta, Pralok K.
|
|
2018
|
24 |
9 |
p. 1-11
|
artikel
|
| 45 |
Theoretical investigation of the neutral hydrolysis of diethyl 4-nitrophenyl phosphate (paraoxon) in aqueous solution
|
Chagas, Marcelo A.
|
|
2018
|
24 |
9 |
p. 1-10
|
artikel
|
| 46 |
Theoretical investigations of the chemical bonding in MM′O2 clusters (M, M′ = Be, Mg, Ca)
|
Ponec, Robert
|
|
2018
|
24 |
9 |
p. 1-8
|
artikel
|
| 47 |
The reactions of plant hormones with reactive oxygen species: chemical insights at a molecular level
|
Francisco-Marquez, Misaela
|
|
2018
|
24 |
9 |
p. 1-9
|
artikel
|
| 48 |
Three-dimensional representation of the many-body quantum state
|
Holland, Peter
|
|
2018
|
24 |
9 |
p. 1-5
|
artikel
|
| 49 |
Time-dependent pair density from the principle of minimum Fisher information
|
Nagy, Á.
|
|
2018
|
24 |
9 |
p. 1-5
|
artikel
|
| 50 |
Using local softness to reveal oxygen participation in redox processes in cathode materials
|
Perea-Ramírez, Luis Ignacio
|
|
2018
|
24 |
9 |
p. 1-8
|
artikel
|
| 51 |
Virtual screening to identify Leishmania braziliensis N-myristoyltransferase inhibitors: pharmacophore models, docking, and molecular dynamics
|
Gallo, Juliana Cecília de Carvalho
|
|
2018
|
24 |
9 |
p. 1-10
|
artikel
|
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