| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation
|
Arunkumar, Ammasi
|
|
|
31 |
3 |
p. 1029-1042
|
artikel
|
| 2 |
A computational study on the potential application of zigzag carbon nanotubes in Mg-ion batteries
|
Aslanzadeh, Saeed Amir
|
|
|
31 |
3 |
p. 1073-1078
|
artikel
|
| 3 |
An integrated quantum chemical and experimental approach for exploring the structures and properties of insensitive munitions interacting with ions in bulk water
|
McAlexander, Harley R.
|
|
|
31 |
3 |
p. 975-982
|
artikel
|
| 4 |
An interesting theoretical insight into CO2 capture of phosphonium-based ionic liquids with aprotic heterocyclic anions
|
Azizi-Toupkanloo, Hossein
|
|
|
31 |
3 |
p. 1095-1111
|
artikel
|
| 5 |
An unexpected and unusual V(5+)10 cluster containing oxygen bridges as well as six bidentate acetylacetonates
|
Arslan, Evrim
|
|
|
31 |
3 |
p. 1217-1222
|
artikel
|
| 6 |
A quest for stable 2,2,9,9-tetrahaloplumbacyclonona-3,5,7-trienylidenes at density functional theory
|
Koohi, Maryam
|
|
|
31 |
3 |
p. 877-898
|
artikel
|
| 7 |
Author Correction to: In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations
|
Abdizadeh, Rahman
|
|
|
31 |
3 |
p. 1183
|
artikel
|
| 8 |
Author Correction to: Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules
|
Costa, Renyer A.
|
|
|
31 |
3 |
p. 1245
|
artikel
|
| 9 |
Correction to: New crystal structures of fluorinated α-aminophosphonic acid analogues of phenylglycine
|
Wanat, Weronika
|
|
|
31 |
3 |
p. 1211-1215
|
artikel
|
| 10 |
Density functional theory study on two D-π-A-type organic dyes containing different anchoring groups for dye-sensitized solar cells
|
Elroby, Shaaban A.
|
|
|
31 |
3 |
p. 1125-1135
|
artikel
|
| 11 |
Design of organic superacids based on triflic and perchloric acid by using DFT-B3LYP calculations
|
Saeidian, Hamid
|
|
|
31 |
3 |
p. 851-859
|
artikel
|
| 12 |
Design, synthesis, evaluation, and molecular dynamic simulation of triclosan mimic diphenyl ether derivatives as antitubercular and antibacterial agents
|
Khade, Amol B.
|
|
|
31 |
3 |
p. 983-998
|
artikel
|
| 13 |
Double occupancy of large cavity of diethylamin+methane sH hydrate at low pressures
|
Chashchin, Denis D.
|
|
|
31 |
3 |
p. 1113-1118
|
artikel
|
| 14 |
Exploration of nitroimidazoles as radiosensitizers: application of multilayered feature selection approach in QSAR modeling
|
De, Priyanka
|
|
|
31 |
3 |
p. 1043-1055
|
artikel
|
| 15 |
Fighting cancer with microtubule-stabilizing agents: a computational investigation of the complex between β-tubulin and the microtubule-stabilizing, antitumor marine diterpenoid sarcodictyin A
|
Pietra, Francesco
|
|
|
31 |
3 |
p. 927-935
|
artikel
|
| 16 |
Hückel theory and distinguishing between isospectral molecules: 1,4-divinylbenzene and 2-phenylbutadiene, and tetramethylenemethane and cyclobutadiene + carbon
|
Lucker, Joshua A. M.
|
|
|
31 |
3 |
p. 1119-1124
|
artikel
|
| 17 |
In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations
|
Abdizadeh, Rahman
|
|
|
31 |
3 |
p. 1149-1182
|
artikel
|
| 18 |
Intermolecular interactions and charge density distribution of endocrine-disrupting molecules (xenoestrogens) with ERα: QM/MM perspective
|
Chinnasamy, Kalaiarasi
|
|
|
31 |
3 |
p. 1013-1028
|
artikel
|
| 19 |
Investigation of manganese metal coordination in proteins: a comprehensive PDB analysis and quantum mechanical study
|
S., Udayalaxmi
|
|
|
31 |
3 |
p. 1057-1064
|
artikel
|
| 20 |
Kamonolol acetate from Ferula pseudalliacea as AChE inhibitor: in vitro and in silico studies
|
Dastan, Dara
|
|
|
31 |
3 |
p. 965-973
|
artikel
|
| 21 |
New crystal structures of fluorinated α-aminophosphonic acid analogues of phenylglycine
|
Wanat, Weronika
|
|
|
31 |
3 |
p. 1197-1209
|
artikel
|
| 22 |
N-H…O, C-H… O hydrogen-bonded supramolecular frameworks in 4-fluoroanilinium and dicyclohexylaminium picrate salts
|
Kolandaivelu, Saminathan
|
|
|
31 |
3 |
p. 899-908
|
artikel
|
| 23 |
4-Oxobenzo[d]1,2,3-triazin-pyridinium-phenylacetamide derivatives as new anti-Alzheimer agents: design, synthesis, in vitro evaluation, molecular modeling, and molecular dynamic study
|
Hosseini, Fahimeh
|
|
|
31 |
3 |
p. 999-1012
|
artikel
|
| 24 |
Phase transition in non-centrosymmetric 2-methyl-5-nitroanilinium dihydrogen phosphate: structural, spectroscopic and optical studies
|
Medviediev, Volodymyr
|
|
|
31 |
3 |
p. 955-964
|
artikel
|
| 25 |
QSAR models for analgesic activity prediction of terpenes and their derivatives
|
Nesterkina, Mariia
|
|
|
31 |
3 |
p. 947-954
|
artikel
|
| 26 |
Quantum-chemical calculations on graphitic carbon nitride (g-C3N4) single-layer nanostructures: polymeric slab vs. quantum dot
|
Ghashghaee, Mohammad
|
|
|
31 |
3 |
p. 1137-1148
|
artikel
|
| 27 |
Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules
|
Costa, Renyer A.
|
|
|
31 |
3 |
p. 1223-1243
|
artikel
|
| 28 |
Structural features and N-H…O and O-H…O hydrogen-bonded supramolecular frameworks in 2-methylanilinium hydrogen DL-malate hydrate, 4-methoxyanilinium and 4-methylanilinium hydrogen DL-malate salts
|
Rajamoni, Jagan
|
|
|
31 |
3 |
p. 917-925
|
artikel
|
| 29 |
Study on relationships between detonation characteristics and molecular structure parameters of hydrocarbon fuels
|
Wang, Yongxu
|
|
|
31 |
3 |
p. 1079-1087
|
artikel
|
| 30 |
The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media
|
Adeniyi, Adebayo A.
|
|
|
31 |
3 |
p. 861-875
|
artikel
|
| 31 |
The effect of chitosan adsorption on the stability characteristics of single- and double-walled boron-nitride nanotubes under compressive force using molecular dynamics simulations
|
Ajori, Shahram
|
|
|
31 |
3 |
p. 909-915
|
artikel
|
| 32 |
Theoretical assessment of antioxidant property of polyproponoid and its derivatives
|
Anbazhakan, K.
|
|
|
31 |
3 |
p. 1089-1094
|
artikel
|
| 33 |
Theoretical study on the M-H···π interactions between metal hydrides and inorganic benzene B3X3H3(X = O, S, Se)
|
Xie, Pengtao
|
|
|
31 |
3 |
p. 937-946
|
artikel
|
| 34 |
The structure elucidation of the isomeric mixture of 3-[L-threo-2,3,4-tri -hydroxy-1-(phenyl-hydrazono)butyl] quinoxalin-2(1H)-one in dimethyl sulfoxide solution revisited: experimental and theoretical study
|
El-Atawy, Mohamed A.
|
|
|
31 |
3 |
p. 1065-1072
|
artikel
|
| 35 |
The substituent effect of π-electron delocalization in N-methylamino-nitropyridine derivatives: crystal structure and DFT calculations
|
Sołtysiak, Paulina
|
|
|
31 |
3 |
p. 1185-1196
|
artikel
|
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