| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study on hydrogenation of CO2, catalyzed by a bridged B/N frustrated Lewis pair
|
Ghara, Manas
|
|
2019
|
30 |
3 |
p. 1067-1077
|
artikel
|
| 2 |
A mainly NMR-based structure elucidation of a surprising vindoline trimer with the aid of non-uniform sampled 1H-13C HSQC and HMBC spectra
|
Szigetvári, Áron
|
|
2019
|
30 |
3 |
p. 795-804
|
artikel
|
| 3 |
Biological evaluation of 9-(1H-Indol-3-yl) xanthen-4-(9H)-ones derivatives as noncompetitive α-glucosidase inhibitors: kinetics and molecular mechanisms
|
Nourisefat, Maryam
|
|
2018
|
30 |
3 |
p. 703-714
|
artikel
|
| 4 |
Comprehensive DFT calculations on organic sulfuric acid derivatives to design of powerful neutral organic superacids
|
Saeidian, Hamid
|
|
2018
|
30 |
3 |
p. 787-793
|
artikel
|
| 5 |
Computational modeling and study of the anti-cancer activity of novel NSAID 1-acyl-4-cycloalkyl/arylsemicarbazide and 1-acyl-5-benzyloxy/hydroxy carbamoylcarbazide derivatives using molecular docking and molecular dynamics simulations
|
Tadayon, Maryam
|
|
2018
|
30 |
3 |
p. 887-898
|
artikel
|
| 6 |
Computational studies on G-quadruplex DNA-stabilizing property of novel Wittig-based Schiff-Base ligands and their copper(II) complexes
|
Rajasekhar, Bathula
|
|
2018
|
30 |
3 |
p. 727-742
|
artikel
|
| 7 |
Determination of structures of cobalt(II)-chloro complexes in hydrochloric acid solutions by X-ray absorption spectroscopy at 298 K
|
Uchikoshi, Masahito
|
|
2018
|
30 |
3 |
p. 945-954
|
artikel
|
| 8 |
DFT study of adenine–cytosine mismatch in quaternary systems involving DNA bases
|
Masoodi, Hamid Reza
|
|
2018
|
30 |
3 |
p. 1023-1031
|
artikel
|
| 9 |
DFT study of SiO2 nanoparticles as a drug delivery system: structural and mechanistic aspects
|
Najafi, Mina
|
|
2018
|
30 |
3 |
p. 715-726
|
artikel
|
| 10 |
Electronic properties of B12N12 fullerene–like nanoclusters functionalized with Schiff bases: a DFT study
|
Rahimi, Rezvan
|
|
2018
|
30 |
3 |
p. 979-987
|
artikel
|
| 11 |
Electronic structure and stability of anionic AuGen (n = 1–20) clusters and assemblies: a density functional modeling
|
Bandyopadhyay, Debashis
|
|
2018
|
30 |
3 |
p. 955-963
|
artikel
|
| 12 |
Electronic structure and UV–Vis spectra simulation of square planar Bis(1-(4-methylphenylazo)-2-naphtol)-Transition metal complexes [M(L)2]x (M = Ni, Pd, Pt, Cu, Ag, and x = − 1, 0, + 1): DFT and TD-DFT study
|
Zouchoune, Bachir
|
|
2018
|
30 |
3 |
p. 691-701
|
artikel
|
| 13 |
Elucidating the intermolecular hydrogen bonding interaction of proline with amides—quantum chemical calculations
|
Chopra, Geetanjali
|
|
2018
|
30 |
3 |
p. 755-767
|
artikel
|
| 14 |
Geometrical structures of trimetallic Ag–Pd–Pt and Au–Pd–Pt clusters up to 147 atoms
|
Du, Rong-Bin
|
|
2018
|
30 |
3 |
p. 637-645
|
artikel
|
| 15 |
Halogen bonds and metal bonds involving superalkalies M2OCN/M2NCO (M = Li, Na) complexes
|
Zheng, Baishu
|
|
2018
|
30 |
3 |
p. 965-977
|
artikel
|
| 16 |
H2-release from alcohols, diols, and compounds with amino functionality promoted by titanium(II) sandwich complex, [Cp2Ti]: a theoretical approach
|
Ghosh, Avik
|
|
2018
|
30 |
3 |
p. 681-690
|
artikel
|
| 17 |
Interactions and physical properties of energetic poly-(phthalazinone ether sulfone ketones) (PPESKs) and ε-hexanitrohexaazaisowurtzitane (ε-CL-20) based polymer bonded explosives: a molecular dynamics simulations
|
Shu, Yao
|
|
2018
|
30 |
3 |
p. 1041-1055
|
artikel
|
| 18 |
Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases
|
Michalczyk, Mariusz
|
|
2019
|
30 |
3 |
p. 1003-1014
|
artikel
|
| 19 |
Intermolecular complexes of [B6H6]2− with nH2 (n = 1-8) molecules: a theoretical study
|
Rahmani, Ali
|
|
2018
|
30 |
3 |
p. 669-680
|
artikel
|
| 20 |
Interplay of thermochemistry and Structural Chemistry: the journal (volume 29, 2018, issues 1–2) and the discipline
|
Ponikvar-Svet, Maja
|
|
2019
|
30 |
3 |
p. 1105-1115
|
artikel
|
| 21 |
Interplay of thermochemistry and Structural Chemistry, the journal (volume 28, 2017, issues 5–6), and the discipline
|
Ponikvar-Svet, Maja
|
|
2018
|
30 |
3 |
p. 1095-1104
|
artikel
|
| 22 |
Investigation on probing explosive nitroaromatic compound vapors using graphyne nanosheet: a first-principle study
|
Nagarajan, V.
|
|
2018
|
30 |
3 |
p. 657-667
|
artikel
|
| 23 |
Metal-doped ethylene complexes for hazardous gas molecule sensing
|
Ingale, Nilesh
|
|
2018
|
30 |
3 |
p. 1057-1066
|
artikel
|
| 24 |
Oxidation of 2-mercaptopyridine N-oxide upon iodine agent: structural and FT-IR studies on charge-assisted hydrogen bonds CAHB(+) and I…I halogen interactions in 2,2′-dithiobis(pyridine N-oxide) ionic cocrystal
|
Wzgarda-Raj, K.
|
|
2019
|
30 |
3 |
p. 827-833
|
artikel
|
| 25 |
Polycaprolactone nanocomposite systems used to deliver ifosfamide anticancer drug: molecular dynamics simulations
|
Mazloom-Jalali, Azin
|
|
2018
|
30 |
3 |
p. 863-876
|
artikel
|
| 26 |
Portraying the selectivity of GSK-3 inhibitors towards CDK-2 by 3D similarity and molecular docking
|
Pacureanu, Liliana
|
|
2018
|
30 |
3 |
p. 911-923
|
artikel
|
| 27 |
Prediction of different antibacterial activity in a new set of formyl hydroxyamino derivatives with potent action on peptide deformylase using structural information
|
Yousefinejad, Saeed
|
|
2018
|
30 |
3 |
p. 925-936
|
artikel
|
| 28 |
Quantum chemical study on isomerization and transformation of hexabromocyclododecanes
|
Cao, Haijie
|
|
2018
|
30 |
3 |
p. 899-910
|
artikel
|
| 29 |
Semi-correlations as a tool to build up categorical (active/inactive) model of GABAA receptor modulator activity
|
Toropova, Alla P.
|
|
2018
|
30 |
3 |
p. 853-861
|
artikel
|
| 30 |
Size and shape effects on complexes of fullerenes with carbon nanorings: C50 and C76 as [10]CPP and [6]CPPA guests
|
González-Veloso, Iván
|
|
2018
|
30 |
3 |
p. 647-656
|
artikel
|
| 31 |
Solvent effects on the molecular stability, intramolecular hydrogen bond, and π-electron delocalization in the simple RAHB systems with different donors and acceptors: a quantum chemical study
|
Rafat, Ramin
|
|
2018
|
30 |
3 |
p. 777-785
|
artikel
|
| 32 |
Spatial packing of diols and esters with imidazoquinazoline ring—quantum-mechanical modeling
|
Hęclik, K.
|
|
2019
|
30 |
3 |
p. 989-1001
|
artikel
|
| 33 |
Structure and bonding of new boron and carbon superpolyhedra
|
Gapurenko, Olga A.
|
|
2019
|
30 |
3 |
p. 805-814
|
artikel
|
| 34 |
Sydney Brenner (1927–2019)—One of the greats of our science on new frontiers
|
Hargittai, Istvan
|
|
2019
|
30 |
3 |
p. 627-632
|
artikel
|
| 35 |
Ten-membered rings as key interaction motifs in folding of desmuramyl di-, tri-, and tetrapeptides
|
Ribić, Rosana
|
|
2018
|
30 |
3 |
p. 743-754
|
artikel
|
| 36 |
The conformational space of diphenylamine-2,2'-dicarboxaldehyde. “Whoever reports a saying in the name of the one who said it brings redemption to the world.”
|
Pogodin, Sergey
|
|
2019
|
30 |
3 |
p. 815-825
|
artikel
|
| 37 |
The electronic structure, solvatochromism, and electric dipole moments of new Schiff base derivatives using absorbance and fluorescence spectra
|
Sıdır, Yadigar Gülseven
|
|
2018
|
30 |
3 |
p. 835-851
|
artikel
|
| 38 |
Theoretical analysis of frontier orbitals, electronic transitions, and global reactivity descriptors of M(CO)4L2 type metal carbonyl complexes: a DFT/TDDFT study
|
Üstün, Elvan
|
|
2018
|
30 |
3 |
p. 769-775
|
artikel
|
| 39 |
Theoretical design of bistetrazole diolate derivatives as novel non-nitro energetic salts with low sensitivity
|
Zhao, Sheng-Xiang
|
|
2018
|
30 |
3 |
p. 1015-1022
|
artikel
|
| 40 |
Theoretical investigation of the gas-phase reaction of NiO+ with ethane
|
Yuan, Zhao-Xuan
|
|
2018
|
30 |
3 |
p. 937-944
|
artikel
|
| 41 |
Theoretical study on the grafting reaction of maleimide and its derivatives to polyethylene in the UV radiation cross-linking process
|
Wang, Yang
|
|
2018
|
30 |
3 |
p. 1033-1039
|
artikel
|
| 42 |
Thermodynamic and kinetic studies of the retro-Diels-Alder reaction of 1,4-cyclohexadiene, 4H-pyran 4H-thiopyran, 1,4-dioxine, and 1,4-dithiine: a theoretical investigation
|
Ansari, Elham Sheikh
|
|
2018
|
30 |
3 |
p. 877-885
|
artikel
|
| 43 |
The strange case of achiral compounds which were reported to always crystallize in the same chiral group
|
Alkorta, Ibon
|
|
2019
|
30 |
3 |
p. 633-636
|
artikel
|
| 44 |
Unprecedented reaction course of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione with 3-M excess of ethylene oxide
|
Szyszkowska, Agnieszka
|
|
2019
|
30 |
3 |
p. 1079-1094
|
artikel
|
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