| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio investigation of possible lower-energy candidate structure for cationic water cluster (H2O) 12+ via particle swarm optimization method
|
Zhao-Qi, Wang
|
|
2018
|
30 |
1 |
p. 151-165
|
article
|
| 2 |
About the statistical analysis of theoretically calculated values
|
Elguero, José
|
|
2018
|
30 |
1 |
p. 283-287
|
article
|
| 3 |
A combination of molecular docking, receptor-guided QSAR, and molecular dynamics simulation studies of S-trityl-l-cysteine analogues as kinesin Eg5 inhibitors
|
Mousavi, S. Fatemeh
|
|
2018
|
30 |
1 |
p. 115-126
|
article
|
| 4 |
A comparison of the structure and bonding in the donor–acceptor complexes H3N → BR(OH)2 and H3N → BRH(OH) (R = H; NH2, OH, and F): a computational investigation
|
Larkin, Joseph D.
|
|
2018
|
30 |
1 |
p. 361-368
|
article
|
| 5 |
Adsorption of toxic mercury, lead, cadmium, and arsenic ions on black phosphorous nanosheet: first-principles calculations
|
Ghashghaee, Mohammad
|
|
2018
|
30 |
1 |
p. 85-96
|
article
|
| 6 |
Are there analogues of the indenyl effect in larger ring systems: a DFT study of hydride attack on [Mn(CO)3(naphthalene)]+ and [Cr(CO)3(benzotropylium)]+
|
Ahmed, Abdulhakim A.
|
|
2018
|
30 |
1 |
p. 107-114
|
article
|
| 7 |
A study of pyrazolo-benzimidazole derivatives as spleen tyrosine kinase inhibitors: an in-silico approach
|
Dubey, Sonal
|
|
2018
|
30 |
1 |
p. 263-272
|
article
|
| 8 |
Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom
|
Wang, Qing-Yun
|
|
2018
|
30 |
1 |
p. 399-408
|
article
|
| 9 |
Benzotriazol-based structure assemble directed by transition metals
|
Ji, Ning-Ning
|
|
2018
|
30 |
1 |
p. 227-235
|
article
|
| 10 |
C–H···O interaction between cation and anion in amino acid-based ionic liquids—A DFT study in gas and solvent phase
|
Shyama, Muraledharan
|
|
2018
|
30 |
1 |
p. 185-194
|
article
|
| 11 |
Comparison of radical scavenging behavior of chromones dihydrogenistein and demethyltexasin—a DFT approach
|
Anbazhakan, K.
|
|
2018
|
30 |
1 |
p. 167-173
|
article
|
| 12 |
Computational fragment-based design of Wee1 kinase inhibitors with tricyclic core scaffolds
|
Abdullah, Maaged
|
|
2018
|
30 |
1 |
p. 213-226
|
article
|
| 13 |
Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical
|
Díaz, Mario G.
|
|
2018
|
30 |
1 |
p. 237-245
|
article
|
| 14 |
Determination of structures of cupric-chloro complexes in hydrochloric acid solutions by UV-Vis and X-ray absorption spectroscopy
|
Uchikoshi, Masahito
|
|
2018
|
30 |
1 |
p. 61-74
|
article
|
| 15 |
DFT study of arsine (AsH3) gas adsorption on pristine, Stone-Wales-defected, and Fe-doped single-walled carbon nanotubes
|
Arasteh, Javad
|
|
2018
|
30 |
1 |
p. 97-105
|
article
|
| 16 |
Electrostatic, sequential bond energies and structures of Li+·(N2)n complexes: computational study
|
Dawoud, Jamal N.
|
|
2018
|
30 |
1 |
p. 53-60
|
article
|
| 17 |
Environmental degradability of 1,2,3,4-tetrazine-1,3-dioxide-functionalized FOX-7 derivatives with high energy and low sensitivity: a computational evaluation
|
Xiang, Dong
|
|
2018
|
30 |
1 |
p. 327-340
|
article
|
| 18 |
Growth of iron clusters on octahedral B12N12 cage: a time-dependent-DFT analysis
|
Castro, M.
|
|
2018
|
30 |
1 |
p. 195-200
|
article
|
| 19 |
How difficult are anion-molecule SNAr reactions of unactivated arenes in the gas phase, dimethyl sulfoxide, and methanol solvents?
|
Silva, Daniela R.
|
|
2018
|
30 |
1 |
p. 75-83
|
article
|
| 20 |
Increasing mechanical resilience and enhanced electrical conductivity through the incorporation of CNF reinforcing additives in PA6 nanocomposites
|
Buchanan, J. Paige
|
|
2018
|
30 |
1 |
p. 341-349
|
article
|
| 21 |
Influence of heteroelement on dipole and quadrupole moments of a series of three-membered rings containing a second, third, fourth, or fifth-row atom: a theoretical investigation
|
Romero, Angel H.
|
|
2018
|
30 |
1 |
p. 273-281
|
article
|
| 22 |
Insights into the key structural features of N1-ary-benzimidazols as HIV-1 NNRTIs using molecular docking, molecular dynamics, 3D-QSAR, and pharmacophore modeling
|
Wang, Wenjie
|
|
2018
|
30 |
1 |
p. 385-397
|
article
|
| 23 |
Instability of two–dimensional structure of dichalcogenin and dipnictogenin octa–heterocyclic systems with 1,2–C6X2(X = O, S, Se, Te, N, P) unsaturated rings
|
Ilkhani, Ali Reza
|
|
2018
|
30 |
1 |
p. 303-316
|
article
|
| 24 |
Laser ionization of solid RDX: a density functional theory study
|
Akin, F. A.
|
|
2018
|
30 |
1 |
p. 201-211
|
article
|
| 25 |
Molecular dynamics assessment of doxorubicin–carbon nanotubes molecular interactions for the design of drug delivery systems
|
Contreras, M. Leonor
|
|
2018
|
30 |
1 |
p. 369-384
|
article
|
| 26 |
Participation of furoxancarbonitrile oxide in [3+2] cycloaddition reaction toward C–N triple bond: a Molecular Electron Density Theory study of regioselectivity and mechanistic aspect
|
Hosseini, Seyed Javad
|
|
2018
|
30 |
1 |
p. 317-326
|
article
|
| 27 |
Stacking of nucleic acid bases: optimization of the computational approach—the case of adenine dimers
|
Marek, Paulina H.
|
|
2018
|
30 |
1 |
p. 351-359
|
article
|
| 28 |
Structural diversity of metallacycle intermediates for ethylene dimerization on heterogeneous NiMCM-41 catalyst: a quantum chemical perspective
|
Ghambarian, Mehdi
|
|
2018
|
30 |
1 |
p. 137-150
|
article
|
| 29 |
Structural variation, π-charge transfer, and transmission of electronic substituent effects through the carbon-carbon triple bond in β-substituted phenylacetylenes: a quantum chemical study, and a comparison with (E)-β-substituted styrenes
|
Campanelli, Anna Rita
|
|
2018
|
30 |
1 |
p. 9-21
|
article
|
| 30 |
Structure–activity relationship of polyamine conjugates for uptake via polyamine transport system
|
Mohamad Reza Nazifi, S.
|
|
2018
|
30 |
1 |
p. 175-184
|
article
|
| 31 |
The electron affinities of TCNE and TCNQ: the effect of silicon substitution
|
Maley, Steven M.
|
|
2018
|
30 |
1 |
p. 289-301
|
article
|
| 32 |
The mechanistic study of reaction between N-benzoyl carbamates and aliphatic/aromatic amines for synthesis of substituted N-benzoyl urea derivatives: a DFT approach
|
Singh, Harjinder
|
|
2018
|
30 |
1 |
p. 37-51
|
article
|
| 33 |
Theoretical and experimental analysis of the antioxidant features of substituted phenol and aniline model compounds
|
Horton, William
|
|
2018
|
30 |
1 |
p. 23-35
|
article
|
| 34 |
Theoretical study on the gas-phase reaction of acetaldehyde with methoxy radical
|
Zhang, Yunju
|
|
2018
|
30 |
1 |
p. 127-135
|
article
|
| 35 |
Thermochemistry of drugs: experimental and theoretical study of analgesics
|
Nagrimanov, Ruslan N.
|
|
2018
|
30 |
1 |
p. 247-261
|
article
|
| 36 |
Unraveling the concerted catalytic mechanism of the human immunodeficiency virus type 1 (HIV-1) protease: a hybrid QM/MM study
|
Lawal, Monsurat M.
|
|
2018
|
30 |
1 |
p. 409-417
|
article
|
| 37 |
Year of the periodic table: Mendeleev and the others
|
Hargittai, Balazs
|
|
2018
|
30 |
1 |
p. 1-7
|
article
|
Journal description