| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio Molecular orbital and density functional studies on the ring-opening reaction of oxetene
|
Jayaprakash, S.
|
|
2014
|
20 |
11 |
p. 1-5
|
artikel
|
| 2 |
A computational study on the photoelectric properties of various Bi2O3 polymorphs as visible-light driven photocatalysts
|
Wang, Fang
|
|
2014
|
20 |
11 |
p. 1-6
|
artikel
|
| 3 |
A consistent force field parameter set for zwitterionic amino acid residues
|
Horn, Anselm H. C.
|
|
2014
|
20 |
11 |
p. 1-14
|
artikel
|
| 4 |
A molecular simulation study of the protection of insulin bioactive structure by trehalose
|
Li, Daixi
|
|
2014
|
20 |
11 |
p. 1-7
|
artikel
|
| 5 |
An insight into the structures, stabilities, and bond character of BnPt (n=1∼6) clusters
|
Yang, Guangli
|
|
2014
|
20 |
11 |
p. 1-20
|
artikel
|
| 6 |
Benchmarking coupled cluster methods on singlet excited states of nucleobases
|
Kánnár, Dániel
|
|
2014
|
20 |
11 |
p. 1-8
|
artikel
|
| 7 |
Characteristics of protein residue-residue contacts and their application in contact prediction
|
Wozniak, Pawel P.
|
|
2014
|
20 |
11 |
p. 1-17
|
artikel
|
| 8 |
Chemisorption-induced two- to three-dimensions structural transformations in gold pentamer (CO)nAu5– (n =0–5)
|
Zhong, Ming-Min
|
|
2014
|
20 |
11 |
p. 1-11
|
artikel
|
| 9 |
Competition between π-hole interaction and hydrogen bond in the complexes of F2XO (X = C and Si) and HCN
|
Guo, Xin
|
|
2014
|
20 |
11 |
p. 1-6
|
artikel
|
| 10 |
Computational study of antimalarial pyrazole alkaloids from Newbouldia laevis
|
Mammino, Liliana
|
|
2014
|
20 |
11 |
p. 1-11
|
artikel
|
| 11 |
Computational study on the effects of substituent and heteroatom on physical properties and solar cell performance in donor-acceptor conjugated polymers based on benzodithiophene
|
Zhang, Lvyong
|
|
2014
|
20 |
11 |
p. 1-10
|
artikel
|
| 12 |
Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability
|
Goldwaser, Elodie
|
|
2014
|
20 |
11 |
p. 1-24
|
artikel
|
| 13 |
Conformation and dynamics of 8-Arg-vasopressin in solution
|
Haensele, Elke
|
|
2014
|
20 |
11 |
p. 1-17
|
artikel
|
| 14 |
Contribution of phenylalanine side chain intercalation to the TATA-box binding protein–DNA interaction: molecular dynamics and dispersion-corrected density functional theory studies
|
Mondal, Manas
|
|
2014
|
20 |
11 |
p. 1-11
|
artikel
|
| 15 |
Deformation density components analysis of fullerene-based anti-HIV drugs
|
Fakhraee, Sara
|
|
2014
|
20 |
11 |
p. 1-10
|
artikel
|
| 16 |
Density functional theory (DFT) study of the gas-phase decomposition of the Cd[(iPr)2PSSe]2 single-source precursor for the CVD of binary and ternary cadmium chalcogenides
|
Opoku, Francis
|
|
2014
|
20 |
11 |
p. 1-14
|
artikel
|
| 17 |
Design and theoretical study of 15 novel high energy density compounds
|
Lai, Wei-peng
|
|
2014
|
20 |
11 |
p. 1-7
|
artikel
|
| 18 |
DFT study of the effect of solvent on the H-atom transfer involved in the scavenging of the free radicals ●HO2 and ●O2− by caffeic acid phenethyl ester and some of its derivatives
|
Holtomo, Olivier
|
|
2014
|
20 |
11 |
p. 1-13
|
artikel
|
| 19 |
Discovery of novel covalent proteasome inhibitors through a combination of pharmacophore screening, covalent docking, and molecular dynamics simulations
|
Li, Aibo
|
|
2014
|
20 |
11 |
p. 1-13
|
artikel
|
| 20 |
Emulating structural stability of Pseudomonas mendocina lipase: in silico mutagenesis and molecular dynamics studies
|
Saravanan, Parameswaran
|
|
2014
|
20 |
11 |
p. 1-12
|
artikel
|
| 21 |
Hydrogen-bonded complexes between dimethyl sulfoxide and monoprotic acids: molecular properties and IR spectroscopy
|
Belarmino, Márcia K. D. L.
|
|
2014
|
20 |
11 |
p. 1-7
|
artikel
|
| 22 |
Interaction between phosphomolybdic anion and imidazolium cation in polyoxometalates-based ionic liquids: a quantum mechanics study
|
Zheng, Yi
|
|
2014
|
20 |
11 |
p. 1-11
|
artikel
|
| 23 |
Introducing “UCA-FUKUI” software: reactivity-index calculations
|
Sánchez-Márquez, Jesús
|
|
2014
|
20 |
11 |
p. 1-13
|
artikel
|
| 24 |
Metal-doped graphene layers composed with boron nitride–graphene as an insulator: a nano-capacitor
|
Monajjemi, Majid
|
|
2014
|
20 |
11 |
p. 1-8
|
artikel
|
| 25 |
Molecular dynamics simulations of the mechanical properties of monoclinic hydroxyapatite
|
Ou, Xiang
|
|
2014
|
20 |
11 |
p. 1-12
|
artikel
|
| 26 |
Monte Carlo simulation of mixed nonionic Brij surfactants in water
|
Yahya, Ruzanna
|
|
2014
|
20 |
11 |
p. 1-9
|
artikel
|
| 27 |
Physical meaning of the QTAIM topological parameters in hydrogen bonding
|
Duarte, Darío J. R.
|
|
2014
|
20 |
11 |
p. 1-10
|
artikel
|
| 28 |
Protein modeling and molecular dynamics simulation of the two novel surfactant proteins SP-G and SP-H
|
Rausch, Felix
|
|
2014
|
20 |
11 |
p. 1-12
|
artikel
|
| 29 |
Protein modeling and molecular dynamics simulation of the two novel surfactant proteins SP-G and SP-H
|
Rausch, Felix
|
|
|
20 |
11 |
|
artikel
|
| 30 |
Searching for a new family of insensitive high explosives by introducing N hybridization and N-oxides into a cage cubane
|
Wu, Qiong
|
|
2014
|
20 |
11 |
p. 1-8
|
artikel
|
| 31 |
Size dependent structural, electronic, and magnetic properties of ScN (N=2-14) clusters investigated by density functional theory
|
Bhunia, Snehasis
|
|
2014
|
20 |
11 |
p. 1-14
|
artikel
|
| 32 |
Theoretical investigation of hydrogen bonding interaction in H3O+(H2O)9 complex
|
Meraj, Gul Afroz
|
|
2014
|
20 |
11 |
p. 1-18
|
artikel
|
| 33 |
Theoretical study on the properties and stabilities of complexes formed between SO4 (C2v) and isostructure species of CO2, CS2, and SCO
|
Seif, Abdolvahab
|
|
2014
|
20 |
11 |
p. 1-6
|
artikel
|
| 34 |
The role of NH3 and hydrocarbon mixtures in GaN pseudo-halide CVD: a quantum chemical study
|
Gadzhiev, Oleg B.
|
|
2014
|
20 |
11 |
p. 1-12
|
artikel
|
| 35 |
The structures and stability of silylenoids RBrSiLi2 (R=CH3, C(SiH3)3)
|
Qi, Yuhua
|
|
2014
|
20 |
11 |
p. 1-7
|
artikel
|
| 36 |
Three model shapes of Doxorubicin for liposome encapsulation
|
Sumetpipat, Kanes
|
|
2014
|
20 |
11 |
p. 1-11
|
artikel
|
| 37 |
Understanding the effects of the number of pyrazines and their positions on charge-transport properties in silylethynylated N-heteropentacenes
|
Zhang, Shou-Feng
|
|
2014
|
20 |
11 |
p. 1-15
|
artikel
|
| 38 |
Understanding the effects on constitutive activation and drug binding of a D130N mutation in the β2 adrenergic receptor via molecular dynamics simulation
|
Zhu, Yanyan
|
|
2014
|
20 |
11 |
p. 1-12
|
artikel
|
| 39 |
Understanding the recognition mechanisms of Zα domain of human editing enzyme ADAR1 (hZαADAR1) and various Z-DNAs from molecular dynamics simulation
|
Wang, Qianqian
|
|
2014
|
20 |
11 |
p. 1-14
|
artikel
|
Tijdschrift beschrijving