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                             39 results found
no title author magazine year volume issue page(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
 article
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
 article
3 A consistent force field parameter set for zwitterionic amino acid residues Horn, Anselm H. C.
 2014
 20 11 p. 1-14
 article
4 A molecular simulation study of the protection of insulin bioactive structure by trehalose Li, Daixi
 2014
 20 11 p. 1-7
 article
5 An insight into the structures, stabilities, and bond character of BnPt (n=1∼6) clusters Yang, Guangli
 2014
 20 11 p. 1-20
 article
6 Benchmarking coupled cluster methods on singlet excited states of nucleobases Kánnár, Dániel
 2014
 20 11 p. 1-8
 article
7 Characteristics of protein residue-residue contacts and their application in contact prediction Wozniak, Pawel P.
 2014
 20 11 p. 1-17
 article
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
 article
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
 article
10 Computational study of antimalarial pyrazole alkaloids from Newbouldia laevis Mammino, Liliana
 2014
 20 11 p. 1-11
 article
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
 article
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
 article
13 Conformation and dynamics of 8-Arg-vasopressin in solution Haensele, Elke
 2014
 20 11 p. 1-17
 article
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
 article
15 Deformation density components analysis of fullerene-based anti-HIV drugs Fakhraee, Sara
 2014
 20 11 p. 1-10
 article
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
 article
17 Design and theoretical study of 15 novel high energy density compounds Lai, Wei-peng
 2014
 20 11 p. 1-7
 article
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
 article
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
 article
20 Emulating structural stability of Pseudomonas mendocina lipase: in silico mutagenesis and molecular dynamics studies Saravanan, Parameswaran
 2014
 20 11 p. 1-12
 article
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
 article
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
 article
23 Introducing “UCA-FUKUI” software: reactivity-index calculations Sánchez-Márquez, Jesús
 2014
 20 11 p. 1-13
 article
24 Metal-doped graphene layers composed with boron nitride–graphene as an insulator: a nano-capacitor Monajjemi, Majid
 2014
 20 11 p. 1-8
 article
25 Molecular dynamics simulations of the mechanical properties of monoclinic hydroxyapatite Ou, Xiang
 2014
 20 11 p. 1-12
 article
26 Monte Carlo simulation of mixed nonionic Brij surfactants in water Yahya, Ruzanna
 2014
 20 11 p. 1-9
 article
27 Physical meaning of the QTAIM topological parameters in hydrogen bonding Duarte, Darío J. R.
 2014
 20 11 p. 1-10
 article
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
 article
29 Protein modeling and molecular dynamics simulation of the two novel surfactant proteins SP-G and SP-H Rausch, Felix
20 11 article
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
 article
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
 article
32 Theoretical investigation of hydrogen bonding interaction in H3O+(H2O)9 complex Meraj, Gul Afroz
 2014
 20 11 p. 1-18
 article
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
 article
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
 article
35 The structures and stability of silylenoids RBrSiLi2 (R=CH3, C(SiH3)3) Qi, Yuhua
 2014
 20 11 p. 1-7
 article
36 Three model shapes of Doxorubicin for liposome encapsulation Sumetpipat, Kanes
 2014
 20 11 p. 1-11
 article
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
 article
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
 article
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
 article
                             39 results found
 
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