| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study of the adsorption of O2 and [Fe(H2O)2(OH)3] on the (001) and (112) surfaces of chalcopyrite
|
Bazan, Selma Fabiana
|
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28 |
9 |
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artikel
|
| 2 |
A DFT study of the interaction of aspirin, paracetamol and caffeine with one water molecule
|
Zeinalipour-Yazdi, Constantinos D.
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|
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28 |
9 |
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artikel
|
| 3 |
Adsorbate-adsorbent potential energy function from second virial coefficient data: a non-linear Hopfield Neural Network approach
|
Carvalho, Felipe Silva
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28 |
9 |
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artikel
|
| 4 |
Adsorption of thiotepa anticancer drugs on the C3N nanotube as promising nanocarriers for drug delivery
|
Li, Jia Yu
|
|
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28 |
9 |
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artikel
|
| 5 |
Atomic excited states and the related energy levels
|
Zadeh, Dariush Habibollah
|
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28 |
9 |
|
artikel
|
| 6 |
Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory
|
Silva, Thiago Soares
|
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28 |
9 |
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artikel
|
| 7 |
Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis
|
Kapoor, Neha
|
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28 |
9 |
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artikel
|
| 8 |
CB1 as a novel target for Ginkgo biloba’s terpene trilactone for controlling chemotherapy-induced peripheral neuropathy (CIPN)
|
Samandar, Farzaneh
|
|
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28 |
9 |
|
artikel
|
| 9 |
Comment on “Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene”
|
Zare, Elham
|
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28 |
9 |
|
artikel
|
| 10 |
Comparison among several vibronic coupling methods
|
Torres, Amanda D.
|
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28 |
9 |
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artikel
|
| 11 |
Determination of the standard enthalpy of formation of iodine compounds through the G2 and G3(MP2)//B3-SBK theories
|
Leal, Régis Casimiro
|
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28 |
9 |
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artikel
|
| 12 |
Electronic, non-linear optical, optoelectronic, and thermodynamic properties of undoped and doped bis (ethylenedithio) tetraselenafulvalene (BETS) (C10H8S4Se4) molecule: first study using ab initio investigation
|
Ntieche, Zounedou
|
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28 |
9 |
|
artikel
|
| 13 |
Experimental and theoretical studies of the influence of alkyl groups on the photovoltaic properties of (E)-6-((2, 3-dihydroxylnaphthalene)diazenyl)-1H-benzoisoquinoline-1,3-dione-based organic solar cell
|
Asogwa, Fredrick C.
|
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28 |
9 |
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artikel
|
| 14 |
Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study
|
Gálvez-Rodríguez, Andy
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|
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28 |
9 |
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artikel
|
| 15 |
Formation of phosphorus monoxide through the P(4S)+O2(3Σ-)→O(3P)+PO(2Π) reaction
|
Gomes, Alexandre C. R.
|
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28 |
9 |
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artikel
|
| 16 |
High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction
|
Iqbal, Malik Muhammad Asif
|
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28 |
9 |
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artikel
|
| 17 |
Identification of missense SNP-mediated mutations in the regulatory sites of aldose reductase (ALR2) responsible for treatment failure in diabetic complications
|
Vyas, Bhawna
|
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28 |
9 |
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artikel
|
| 18 |
Identification of natural inhibitors to inhibit C. acnes lipase through docking and simulation studies
|
Singh, Akash Pratap
|
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28 |
9 |
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artikel
|
| 19 |
Influence of the interatomic repulsive hardness on the microstructure and dynamics of CuZr metallic glasses
|
Cao, Xianying
|
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28 |
9 |
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artikel
|
| 20 |
In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure
|
Nascimento, Letícia A.
|
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28 |
9 |
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artikel
|
| 21 |
Interaction of glucosamine with uracil and thymine: a computational study
|
Srivastava, Aditi
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28 |
9 |
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artikel
|
| 22 |
Investigation of the electronic structural and optical properties of CH3NH3HgI3 crystal
|
Yao, Ming
|
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28 |
9 |
|
artikel
|
| 23 |
Journal of molecular modeling conversations
|
Clark, Tim
|
|
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28 |
9 |
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artikel
|
| 24 |
Molecular dynamics simulations of a central nervous system-penetrant drug AZD3759 with lipid bilayer
|
Liang, Yanshu
|
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28 |
9 |
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artikel
|
| 25 |
Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies
|
Halimi, Mohammad
|
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28 |
9 |
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artikel
|
| 26 |
Noncovalent interactions between benzochalcogenadiazoles and nitrogen bases
|
Zhang, Lili
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28 |
9 |
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artikel
|
| 27 |
Non-covalent interactions from a Quantum Chemical Topology perspective
|
Popelier, Paul L. A.
|
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28 |
9 |
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artikel
|
| 28 |
Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1
|
Correia, Lenir C.
|
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28 |
9 |
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artikel
|
| 29 |
Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory
|
Szalewicz, Krzysztof
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28 |
9 |
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artikel
|
| 30 |
Predicting protection capacities of pyrimidine-based corrosion inhibitors for mild steel/HCl interface using linear and nonlinear QSPR models
|
Quadri, Taiwo W.
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28 |
9 |
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artikel
|
| 31 |
Protein secondary structure assignment using residual networks
|
Antony, Jisna Vellara
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28 |
9 |
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artikel
|
| 32 |
Quantum mechanical study of interactions between sunscreen ingredients and nucleotide bases
|
Volk, Kyle R.
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28 |
9 |
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artikel
|
| 33 |
Recent advances in theoretical studies on transition-metal–catalyzed regioselective C-H functionalization of indoles
|
Ma, Hongsheng
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28 |
9 |
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artikel
|
| 34 |
Spirothienoquinoline-based acceptor molecular systems for organic solar cell applications: DFT investigation
|
Bibi, Zeeshana
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28 |
9 |
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artikel
|
| 35 |
Stability mechanism of SiO2/SDS dispersion for foam flooding in hydrocarbon reservoirs: experimental research and molecular simulation
|
Liu, Nannan
|
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28 |
9 |
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artikel
|
| 36 |
Structural and vibrational investigation of Cis–Trans isomers of potent insecticide allethrin
|
Darugar, Vahidreza
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28 |
9 |
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artikel
|
| 37 |
Structural transformation of methyl urotropine perchlorate under high pressure
|
Zhao, Meihua
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28 |
9 |
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artikel
|
| 38 |
Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borospherene
|
Jiang, Yuan
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28 |
9 |
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artikel
|
| 39 |
The Conversation on Non-Covalent Interactions: an introduction
|
Clark, Tim
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28 |
9 |
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artikel
|
| 40 |
The Importance of Electrostatics and Polarization for Noncovalent Interactions: Ionic Hydrogen Bonds vs Ionic Halogen Bonds
|
Brinck, Tore
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28 |
9 |
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artikel
|
| 41 |
The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods
|
Mo, Yirong
|
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28 |
9 |
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artikel
|
| 42 |
Understanding gilteritinib resistance to FLT3-F691L mutation through an integrated computational strategy
|
Zhou, Shibo
|
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28 |
9 |
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artikel
|
| 43 |
Unveiling the effect of 2D silagraphene structural diversity on electronic properties: DFT, DOS, and ELF studies
|
Chataoui, Hassan
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28 |
9 |
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artikel
|
| 44 |
Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body
|
Liu, Huifang
|
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|
28 |
9 |
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artikel
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