| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of thiol-containing cysteine amino acid binding to Au6 and Au8 gold clusters
|
Nhat, Pham Vu
|
|
|
26 |
3 |
|
artikel
|
| 2 |
A computational study of thiol-containing cysteine amino acid binding to Au6 and Au8 gold clusters
|
Nhat, Pham Vu
|
|
|
26 |
3 |
|
artikel
|
| 3 |
Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study
|
Tarun, Tarun
|
|
|
26 |
3 |
|
artikel
|
| 4 |
Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study
|
Tarun, Tarun
|
|
|
26 |
3 |
|
artikel
|
| 5 |
Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin
|
Nejad, Marjan A.
|
|
|
26 |
3 |
|
artikel
|
| 6 |
Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin
|
Nejad, Marjan A.
|
|
|
26 |
3 |
|
artikel
|
| 7 |
Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad: a DFT study
|
Sarikavak, Kübra
|
|
|
26 |
3 |
|
artikel
|
| 8 |
Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad: a DFT study
|
Sarikavak, Kübra
|
|
|
26 |
3 |
|
artikel
|
| 9 |
DDAPRED: a computational method for predicting drug repositioning using regularized logistic matrix factorization
|
Wang, Xiaofeng
|
|
|
26 |
3 |
|
artikel
|
| 10 |
DDAPRED: a computational method for predicting drug repositioning using regularized logistic matrix factorization
|
Wang, Xiaofeng
|
|
|
26 |
3 |
|
artikel
|
| 11 |
DFT study on tautomerism and natural bond orbital analysis of 4-substituted 1,2,4-triazole and its derivatives: solvation and substituent effects
|
Shiroudi, Abolfazl
|
|
|
26 |
3 |
|
artikel
|
| 12 |
DFT study on tautomerism and natural bond orbital analysis of 4-substituted 1,2,4-triazole and its derivatives: solvation and substituent effects
|
Shiroudi, Abolfazl
|
|
|
26 |
3 |
|
artikel
|
| 13 |
Effect of sodium gluconate on molecular conformation of polycarboxylate superplasticizer studied by the molecular dynamics simulation
|
Qi, Huahui
|
|
|
26 |
3 |
|
artikel
|
| 14 |
Effect of sodium gluconate on molecular conformation of polycarboxylate superplasticizer studied by the molecular dynamics simulation
|
Qi, Huahui
|
|
|
26 |
3 |
|
artikel
|
| 15 |
Effects of boron doping on structural, electronic, elastic, and optical properties of energetic crystal 2,6-diamino-3,5-dinitropyrazine-1-oxide: a theoretical study using the first principles calculation and Hirshfeld surface analysis
|
Wu, Qiong
|
|
|
26 |
3 |
|
artikel
|
| 16 |
Effects of boron doping on structural, electronic, elastic, and optical properties of energetic crystal 2,6-diamino-3,5-dinitropyrazine-1-oxide: a theoretical study using the first principles calculation and Hirshfeld surface analysis
|
Wu, Qiong
|
|
|
26 |
3 |
|
artikel
|
| 17 |
Electronic structure of polythiophene gas sensors for chlorinated analytes
|
Ashraf, Ayesha
|
|
|
26 |
3 |
|
artikel
|
| 18 |
Electronic structure of polythiophene gas sensors for chlorinated analytes
|
Ashraf, Ayesha
|
|
|
26 |
3 |
|
artikel
|
| 19 |
EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics
|
Margraf, Johannes T.
|
|
|
26 |
3 |
|
artikel
|
| 20 |
EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics
|
Margraf, Johannes T.
|
|
|
26 |
3 |
|
artikel
|
| 21 |
Experimental and theoretical studies of electrochemical oxidation of nicotinamide adenine dinucleotide at the modified SWCNT and graphene oxide
|
Koçak, İzzet
|
|
|
26 |
3 |
|
artikel
|
| 22 |
Experimental and theoretical studies of electrochemical oxidation of nicotinamide adenine dinucleotide at the modified SWCNT and graphene oxide
|
Koçak, İzzet
|
|
|
26 |
3 |
|
artikel
|
| 23 |
If you do not try, you will never know!
|
Jäger, Christof M.
|
|
|
26 |
3 |
|
artikel
|
| 24 |
If you do not try, you will never know!
|
Jäger, Christof M.
|
|
|
26 |
3 |
|
artikel
|
| 25 |
Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a “weakened” Li+
|
Gérard, Hélène
|
|
|
26 |
3 |
|
artikel
|
| 26 |
Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a “weakened” Li+
|
Gérard, Hélène
|
|
|
26 |
3 |
|
artikel
|
| 27 |
On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene
|
Arslancan, Serra
|
|
|
26 |
3 |
|
artikel
|
| 28 |
On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene
|
Arslancan, Serra
|
|
|
26 |
3 |
|
artikel
|
| 29 |
Site-directed mutations of anti-amantadine scFv antibody by molecular dynamics simulation: prediction and validation
|
Xie, Sanlei
|
|
|
26 |
3 |
|
artikel
|
| 30 |
Site-directed mutations of anti-amantadine scFv antibody by molecular dynamics simulation: prediction and validation
|
Xie, Sanlei
|
|
|
26 |
3 |
|
artikel
|
| 31 |
Structure and electronic spectra of neutral and protonated forms of anticonvulsant drug lamotrigine
|
Praski, Aleksander
|
|
|
26 |
3 |
|
artikel
|
| 32 |
Structure and electronic spectra of neutral and protonated forms of anticonvulsant drug lamotrigine
|
Praski, Aleksander
|
|
|
26 |
3 |
|
artikel
|
| 33 |
The diffusion, structural relaxation, and fragility of [VIO2+][Tf2N−]2 ionic liquid
|
Tian, Shikai
|
|
|
26 |
3 |
|
artikel
|
| 34 |
The diffusion, structural relaxation, and fragility of [VIO2+][Tf2N−]2 ionic liquid
|
Tian, Shikai
|
|
|
26 |
3 |
|
artikel
|
| 35 |
The high covalence of metal-ligand bonds as stability limiting factor: the case of Rh(IX)O4+ and Rh(IX)NO3
|
Domański, Mateusz A.
|
|
|
26 |
3 |
|
artikel
|
| 36 |
The high covalence of metal-ligand bonds as stability limiting factor: the case of Rh(IX)O4+ and Rh(IX)NO3
|
Domański, Mateusz A.
|
|
|
26 |
3 |
|
artikel
|
| 37 |
The hydrogen transfer reaction between the substance of triplet state thioxanthone and alkane with sp3 hybridization hydrogen
|
Zhao, Xiaotian
|
|
|
26 |
3 |
|
artikel
|
| 38 |
The hydrogen transfer reaction between the substance of triplet state thioxanthone and alkane with sp3 hybridization hydrogen
|
Zhao, Xiaotian
|
|
|
26 |
3 |
|
artikel
|
| 39 |
Theoretical study on the gas-phase reaction mechanism of ammonia with nitrous oxide
|
Li, Yuyan
|
|
|
26 |
3 |
|
artikel
|
| 40 |
Theoretical study on the gas-phase reaction mechanism of ammonia with nitrous oxide
|
Li, Yuyan
|
|
|
26 |
3 |
|
artikel
|
| 41 |
Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F−, Cl−, Br−, I−]
|
Wang, Mengmeng
|
|
|
26 |
3 |
|
artikel
|
| 42 |
Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F−, Cl−, Br−, I−]
|
Wang, Mengmeng
|
|
|
26 |
3 |
|
artikel
|
| 43 |
Towards an unified chemical model of secondary bonding
|
Silvi, Bernard
|
|
|
26 |
3 |
|
artikel
|
| 44 |
Towards an unified chemical model of secondary bonding
|
Silvi, Bernard
|
|
|
26 |
3 |
|
artikel
|
| 45 |
Vibrational, thermodynamic, and dielectric properties of ε-CL-20: first-principles calculations
|
Hong, Dan
|
|
|
26 |
3 |
|
artikel
|
| 46 |
Vibrational, thermodynamic, and dielectric properties of ε-CL-20: first-principles calculations
|
Hong, Dan
|
|
|
26 |
3 |
|
artikel
|
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