| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS method
|
Dorofeeva, Olga V.
|
|
|
32 |
2 |
p. 553-563
|
artikel
|
| 2 |
A computational molecular docking study of camptothecin similars as inhibitors for topoisomerase 1
|
Boudjedir, Atidel
|
|
|
32 |
2 |
p. 689-697
|
artikel
|
| 3 |
A detail investigation of synergistic effects between the intramolecular hydrogen bond and π-electron delocalization in 3-hydroxy prop-2-en thial and its derivatives
|
Nowroozi, A.
|
|
|
32 |
2 |
p. 709-718
|
artikel
|
| 4 |
A DFT quest for effects of fused rings on the stability of remote N-heterocyclic carbenes
|
Nezhad, Parvaneh Delir Kheirollahi
|
|
|
32 |
2 |
p. 787-798
|
artikel
|
| 5 |
A molecular electron density theory study of polar Diels-Alder reaction between 2,4–dimethyl–5–ethoxyoxazole and ethyl 4,4,4–trifluorocrotonate
|
Afshari, Tooba
|
|
|
32 |
2 |
p. 805-817
|
artikel
|
| 6 |
Another look at the structure of the (H2O)n•־ system: water anion vs. hydrated electron
|
Le Huyen, Trinh
|
|
|
32 |
2 |
p. 655-665
|
artikel
|
| 7 |
A selectivity study of polysubstituted pyridinylimidazoles as dual inhibitors of JNK3 and p38α MAPK based on 3D-QSAR, molecular docking, and molecular dynamics simulation
|
Fu, Le
|
|
|
32 |
2 |
p. 819-834
|
artikel
|
| 8 |
Calculated IR absorption spectra for perfluoroalkyl and polyfluoroalkyl (PFAS) molecules
|
Wallace, Sonjae
|
|
|
32 |
2 |
p. 899-907
|
artikel
|
| 9 |
Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation
|
Sviatenko, Liudmyla K.
|
|
|
32 |
2 |
p. 521-527
|
artikel
|
| 10 |
Computational investigation of the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib: combined molecular dynamics simulation and free energy calculation
|
Zhu, Jingyu
|
|
|
32 |
2 |
p. 699-707
|
artikel
|
| 11 |
Computer modeling of some anti-breast cancer compounds
|
Abdulrahman, Hadiza Lawal
|
|
|
32 |
2 |
p. 679-687
|
artikel
|
| 12 |
Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using vibrational spectroscopy and molecular docking studies
|
Mary, Y. Sheena
|
|
|
32 |
2 |
p. 859-867
|
artikel
|
| 13 |
Crystal structure and vibrational spectra of salts of 1H-pyrazole-1-carboxamidine and its protonation route
|
Rejnhardt, Piotr
|
|
|
32 |
2 |
p. 539-551
|
artikel
|
| 14 |
De novo designing, assessment of target affinity and binding interactions against aromatase: Discovery of novel leads as anti-breast cancer agents
|
Verma, Sant Kumar
|
|
|
32 |
2 |
p. 847-858
|
artikel
|
| 15 |
DFT calculations and in situ DRIFTS study of CO oxidation on CeO2/Co3O4 catalyst
|
Ye, Liping
|
|
|
32 |
2 |
p. 799-804
|
artikel
|
| 16 |
DFT study on binding of single and double methane with aromatic hydrocarbons and graphene: stabilizing CH…HC interactions between two methane molecules
|
Lazare, Jovian
|
|
|
32 |
2 |
p. 591-605
|
artikel
|
| 17 |
Discovery of small molecule PLpro inhibitor against COVID-19 using structure-based virtual screening, molecular dynamics simulation, and molecular mechanics/Generalized Born surface area (MM/GBSA) calculation
|
Pang, Jie
|
|
|
32 |
2 |
p. 879-886
|
artikel
|
| 18 |
Efficient approach for exploring the multiple-channel bimolecular interactions of conformationally flexible reagents. Epoxide ring opening reaction
|
Borysenko, Iryna O.
|
|
|
32 |
2 |
p. 581-589
|
artikel
|
| 19 |
Endocrine-disrupting potential of polybrominated diphenyl ethers (PBDEs) on androgen receptor signaling: a structural insight
|
Sheikh, Ishfaq Ahmad
|
|
|
32 |
2 |
p. 887-897
|
artikel
|
| 20 |
H2O coordination in macropa complexes of f elements (Ac, La, Lu): feasibility of the 11th coordination site
|
Kovács, Attila
|
|
|
32 |
2 |
p. 643-653
|
artikel
|
| 21 |
Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical: a computational study
|
Kabé, Clovis
|
|
|
32 |
2 |
p. 835-845
|
artikel
|
| 22 |
Insight into the antioxidant and antiradical properties of colorotane sesquiterpenes extracted from Warburgia ugandensis: theoretical evaluation
|
Mbieda, Joelle Nadine
|
|
|
32 |
2 |
p. 667-677
|
artikel
|
| 23 |
Insight into the halogen-bonding interactions in the C6F5X···ZH3 (X = Cl, Br, I; Z = N, P, As) and C6F5I···Z (Ph)3 (Z = N, P, As) complexes
|
Ping, Naying
|
|
|
32 |
2 |
p. 767-774
|
artikel
|
| 24 |
Kinetic control of zinc cyamelurate crystal formations
|
Isbjakowa, Albina S.
|
|
|
32 |
2 |
p. 719-729
|
artikel
|
| 25 |
Models for boronic acid receptors: a computational structural, bonding, and thermochemical investigation of the HB(OH)2∙H2O∙NH3 and HB(-O-CH2-CH2-O-)∙NH3∙H2O potential energy surfaces
|
Markham, George D.
|
|
|
32 |
2 |
p. 607-621
|
artikel
|
| 26 |
New N-heterocyclic plumbylenes (NHPbs) and their complexes with palladium and platinum by DFT
|
Mohebi, Nazanin
|
|
|
32 |
2 |
p. 731-757
|
artikel
|
| 27 |
Paradoxes and paradigms: on ambisaline ions of nitrogen
|
Ponikvar-Svet, Maja
|
|
|
32 |
2 |
p. 529-537
|
artikel
|
| 28 |
Potentiality of carbon nanotube to encapsulate some alkylating agent anticancer drugs: a molecular simulation study
|
Moradi, Vahid
|
|
|
32 |
2 |
p. 869-877
|
artikel
|
| 29 |
QSAR and QSAAR modeling of nitroimidazole sulfonamide radiosensitizers: application of small dataset modeling
|
De, Priyanka
|
|
|
32 |
2 |
p. 631-642
|
artikel
|
| 30 |
Simplify to understand: how to elucidate crystal structures?
|
Shevchenko, Alexander P.
|
|
|
32 |
2 |
p. 507-519
|
artikel
|
| 31 |
Stability of spherical molecular complexes: a theoretical study of self-assembled M12L24 nanoballs
|
Gutiérrez-Flores, Jorge
|
|
|
32 |
2 |
p. 775-785
|
artikel
|
| 32 |
Study of hydrogen adsorption by N+- and Si-decorated sumanene
|
Derrar, Siham Naima
|
|
|
32 |
2 |
p. 759-765
|
artikel
|
| 33 |
The human side in Structural Chemistry—a survey of 30 years
|
Hargittai, Balazs
|
|
|
32 |
2 |
p. 495-506
|
artikel
|
| 34 |
The Nobel Prize in Physiology or Medicine—2020
|
Hagymási, Krisztina
|
|
|
32 |
2 |
p. 909-913
|
artikel
|
| 35 |
Theoretical studies of size effects on surfacial properties for CL-20 and NTO nanoparticles
|
Wu, Xiaowei
|
|
|
32 |
2 |
p. 565-580
|
artikel
|
| 36 |
The use and misuse of van der Waals radii
|
Politzer, Peter
|
|
|
32 |
2 |
p. 623-629
|
artikel
|
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