| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis
|
Silva, Victor Hugo Malamace da
|
|
2018
|
24 |
1 |
p. 1-13
|
artikel
|
| 2 |
A 3D visualization of the substituent effect
|
Martínez-Araya, Jorge I.
|
|
2017
|
24 |
1 |
p. 1-8
|
artikel
|
| 3 |
Anesthetic activity and the electrostatic potential (revisited)
|
Shields, Zenaida Peralta-Inga
|
|
2017
|
24 |
1 |
p. 1-9
|
artikel
|
| 4 |
Are beryllium-containing biphenyl derivatives efficient anion sponges?
|
Brea, Oriana
|
|
2017
|
24 |
1 |
p. 1-11
|
artikel
|
| 5 |
Behavior of BsoBI endonuclease in the presence and absence of DNA
|
Štěpán, Jakub
|
|
2017
|
24 |
1 |
p. 1-10
|
artikel
|
| 6 |
Close contacts involving germanium and tin in crystal structures: experimental evidence of tetrel bonds
|
Scilabra, Patrick
|
|
2018
|
24 |
1 |
p. 1-18
|
artikel
|
| 7 |
Computational investigation of double nitrogen doping on graphene
|
Herath, Dinushka
|
|
2017
|
24 |
1 |
p. 1-5
|
artikel
|
| 8 |
Computational study of the structure and properties of bicyclo[3.1.1]heptane derivatives for new high-energy density compounds with low impact sensitivity
|
Du, Mingran
|
|
2017
|
24 |
1 |
p. 1-14
|
artikel
|
| 9 |
CO oxidation on inverse Ce6O12/Cu(111) catalyst: role of copper–ceria interactions
|
Yang, Bing-Xing
|
|
2017
|
24 |
1 |
p. 1-6
|
artikel
|
| 10 |
CPdock: the complementarity plot for docking of proteins: implementing multi-dielectric continuum electrostatics
|
Basu, Sankar
|
|
2017
|
24 |
1 |
p. 1-11
|
artikel
|
| 11 |
Density functional theory studies on the generation of trimethylenemethanes from the ring opening of dialkoxymethylenecyclopropanes and methylenecyclopropanethioacetals and follow-up reactions
|
Bekoe, Samuel
|
|
2017
|
24 |
1 |
p. 1-17
|
artikel
|
| 12 |
Double-layer carbon nanocapsules with radioiodine content and its interaction with calcium, phosphorus, and strontium
|
Valderrama, Alejandro
|
|
2017
|
24 |
1 |
p. 1-12
|
artikel
|
| 13 |
ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems
|
Talaga, Piotr
|
|
2017
|
24 |
1 |
p. 1-10
|
artikel
|
| 14 |
Explaining the singlet complexes detected for the reaction Zr(3F) + CH3CH3 through a non-spin flip scheme
|
Avilés, Alejandro
|
|
2017
|
24 |
1 |
p. 1-6
|
artikel
|
| 15 |
ForceGen: atomic covalent bond value derivation for Gromacs
|
Nash, Anthony
|
|
2017
|
24 |
1 |
p. 1-11
|
artikel
|
| 16 |
Gas-phase alkyl and N-alkylamino cation affinities of anionic alpha-oxygen nucleophiles (HnXO−; X = N, P, As, O, S, Se, F, Cl, Br; n = 0–2): a theoretical G2(+)M study
|
Geng, Song
|
|
2017
|
24 |
1 |
p. 1-12
|
artikel
|
| 17 |
Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods
|
Škoda, Jakub
|
|
2017
|
24 |
1 |
p. 1-12
|
artikel
|
| 18 |
How accurate is the description of ligand–protein interactions by a hybrid QM/MM approach?
|
Kollar, Jakub
|
|
2017
|
24 |
1 |
p. 1-20
|
artikel
|
| 19 |
Hydrogen-bonding behavior of various conformations of the HNO3…(CH3OH)2 ternary system
|
Özsoy, Hasan
|
|
2017
|
24 |
1 |
p. 1-10
|
artikel
|
| 20 |
Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure
|
Grabowski, Sławomir J.
|
|
2018
|
24 |
1 |
p. 1-10
|
artikel
|
| 21 |
Introducing a new bond reactivity index: Philicities for natural bond orbitals
|
Sánchez-Márquez, Jesús
|
|
2017
|
24 |
1 |
p. 1-16
|
artikel
|
| 22 |
Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach
|
Liljenberg, Magnus
|
|
2017
|
24 |
1 |
p. 1-13
|
artikel
|
| 23 |
Modeling molecular boiling points using computed interaction energies
|
Peterangelo, Stephen C.
|
|
2017
|
24 |
1 |
p. 1-10
|
artikel
|
| 24 |
Molecular dynamics simulations of asymmetric heterodimers of HER1/HER2 complexes
|
Suwattanasophon, Chonticha
|
|
2017
|
24 |
1 |
p. 1-9
|
artikel
|
| 25 |
Optical properties of P3HT and N2200 polymers: a performance study of an optimally tuned DFT functional
|
Leal, Luciano Almeida
|
|
2017
|
24 |
1 |
p. 1-11
|
artikel
|
| 26 |
Predicting substituent effects on activation energy changes by static catalytic fields
|
Chojnacka, Martyna
|
|
2017
|
24 |
1 |
p. 1-5
|
artikel
|
| 27 |
Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSin (n = 3–10) and their anions with density functional theory
|
Huang, Xintao
|
|
2017
|
24 |
1 |
p. 1-10
|
artikel
|
| 28 |
Reactivity of silagermenylidene toward nitrous oxide: a preliminary DFT study
|
Yildiz, Cem Burak
|
|
2017
|
24 |
1 |
p. 1-11
|
artikel
|
| 29 |
Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds
|
Borges, Nadia Melo
|
|
2017
|
24 |
1 |
p. 1-12
|
artikel
|
| 30 |
Size extensivity of elastic properties of alkane fragments
|
Radiom, Milad
|
|
2018
|
24 |
1 |
p. 1-8
|
artikel
|
| 31 |
Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis
|
Yepes, Diana
|
|
2017
|
24 |
1 |
p. 1-8
|
artikel
|
| 32 |
Stability and donor-acceptor bond in dinuclear organometallics CpM1–M2Cl3 (M1, M2 = B, Al, Ga, In; Cp = η5–C5H5)
|
Dang, Yaru
|
|
2017
|
24 |
1 |
p. 1-8
|
artikel
|
| 33 |
Strained zigzag graphene nanoribbon devices with vacancies as perfect spin filters
|
Magno, Macon
|
|
2018
|
24 |
1 |
p. 1-10
|
artikel
|
| 34 |
Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole
|
Zhu, Shuang-fei
|
|
2017
|
24 |
1 |
p. 1-11
|
artikel
|
| 35 |
Theoretical insights on the oxygen-reduction reaction mechanism of LaN4-embedded graphene
|
Sun, Xiaoxu
|
|
2017
|
24 |
1 |
p. 1-8
|
artikel
|
| 36 |
Theoretical predictions of anti-corrosive properties of THAM and its derivatives
|
Malinowski, Szymon
|
|
2017
|
24 |
1 |
p. 1-12
|
artikel
|
| 37 |
Theoretical studies of the decomposition mechanisms of 1,2,4-butanetriol trinitrate
|
Pei, Liguan
|
|
2017
|
24 |
1 |
p. 1-9
|
artikel
|
| 38 |
Theoretical study of the effects of substituents (F, Cl, Br, CH3, and CN) on the aromaticity of borazine
|
Costa, Alexandre
|
|
2017
|
24 |
1 |
p. 1-11
|
artikel
|
| 39 |
Theoretical study of the reactions of the hydroselenyl radical (HSe●) with the selenenic radical (HSeO●)
|
Vega-Teijido, Mauricio Angel
|
|
2017
|
24 |
1 |
p. 1-8
|
artikel
|
| 40 |
Theoretical study on benzoheterocycle based energetic materials, effect of heterocyclic-fused, conjugation, hydrogen bond, and substitutional group on the detonation performance
|
Shen, Cheng
|
|
2018
|
24 |
1 |
p. 1-10
|
artikel
|
| 41 |
The phosphorelay signal transduction system in Candida glabrata: an in silico analysis
|
Carapia-Minero, Natalee
|
|
2017
|
24 |
1 |
p. 1-12
|
artikel
|
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