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                             62 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 A B3LYP investigation of the conformational and environmental sensitivity of carbon–deuterium frequencies of aryl-perdeuterated phenylalanine and tryptophan Hickert, Alyssa S.
 2011
 130 4-6 p. 883-889
 artikel
2 A computational study on the relationship between formation and electrolytic dissociation of carbonic acid Yamabe, Shinichi
 2011
 130 4-6 p. 909-918
 artikel
3 A Festschrift in honor of Akira Imamura’s 77th birthday, his recent retirement, and his many contributions to theoretical chemistry Jalkanen, Karl James
 2011
 130 4-6 p. 571-574
 artikel
4 Akira Imamura: a scientific memoir (1950–2011) Imamura, Akira
 2011
 130 4-6 p. 575-593
 artikel
5 Alkali metal doping effect on static first hyperpolarizabilities of PMI chains Kang, Ling Zhi
 2011
 130 4-6 p. 727-737
 artikel
6 Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method Shimizu, Naoto
 2011
 130 4-6 p. 679-685
 artikel
7 An application of double exponential formula to radial quadrature grid in density functional calculation Mitani, Masaki
 2011
 130 4-6 p. 645-669
 artikel
8 An examination of density functional theories on isomerization energy calculations of organic molecules Song, Jong-Won
 2011
 130 4-6 p. 851-857
 artikel
9 An improved algorithm for the normalized elimination of the small-component method Zou, Wenli
 2011
 130 4-6 p. 633-644
 artikel
10 Antigen–antibody interactions of influenza virus hemagglutinin revealed by the fragment molecular orbital calculation Yoshioka, Akio
 2011
 130 4-6 p. 1197-1202
 artikel
11 An unsymmetrical behavior of reactant units in the Kolbe–Schmitt reaction Yamabe, Shinichi
 2010
 130 4-6 p. 891-900
 artikel
12 A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions Arachchilage, Anoja Pushpamali Wickrama
 2011
 130 4-6 p. 965-979
 artikel
13 A Rheumatoid arthritis study using Raman spectroscopy Carvalho, C. S.
 2011
 130 4-6 p. 1211-1220
 artikel
14 A schematic model for energy and charge transfer in the chlorophyll complex Bohr, H. G.
 2011
 130 4-6 p. 1203-1210
 artikel
15 A theoretical approach to molecular single-electron transistors Olsen, Stine T.
 2011
 130 4-6 p. 839-850
 artikel
16 Biradical processes in reactions between benzyne and tropone Yamabe, Shinichi
 2011
 130 4-6 p. 981-990
 artikel
17 Computational analysis of ligand recognition mechanisms by prostaglandin E2 (subtype 2) and D2 receptors Daiyasu, Hiromi
 2011
 130 4-6 p. 1131-1143
 artikel
18 Computational study on the partial dechlorination of the pesticide chloropicrin by sulfur species Ventura, Oscar N.
 2011
 130 4-6 p. 955-963
 artikel
19 Conformational study of the structure of free 12-thiacrown-4 and some of its cation metal complexes Al-Badri, Nada I.
 2011
 130 4-6 p. 919-938
 artikel
20 Density functional theory study on quasi-three-dimensional oxidized platinum surface: phase transition between α-PtO2-like and β-PtO2-like structures Shimazaki, Tomomi
 2011
 130 4-6 p. 1031-1038
 artikel
21 DFT studies of cation binding by β-cyclodextrin Stachowicz, Anna
 2011
 130 4-6 p. 939-953
 artikel
22 D3h Al3N: a novel promising ligand for coordination chemistry Li, Nan
 2011
 130 4-6 p. 1023-1030
 artikel
23 Diagnosis of inflammatory lesions by high-wavenumber FT-Raman spectroscopy Chagas e Silva de Carvalho, Luis Felipe das
 2011
 130 4-6 p. 1221-1229
 artikel
24 Effect of non-specificity in shape, size, and dielectric properties on electromagnetic extinction and optical field enhancement from spherical nanolayered metal-dielectric particles Kodali, Anil K.
 2011
 130 4-6 p. 991-1000
 artikel
25 Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers Nakano, Masayoshi
 2011
 130 4-6 p. 725-726
 artikel
26 Erratum to: Proposed model for growth preference of plate-like nanohydroxyapatite crystals on superhydrophilic vertically aligned carbon nanotubes by electrodeposition Lobo, A. O.
 2011
 130 4-6 p. 1083
 artikel
27 Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method Touma, Tsuguki
 2011
 130 4-6 p. 701-709
 artikel
28 Ground-state properties of the retinal molecule: from quantum mechanical to classical mechanical computations of retinal proteins Bondar, Ana-Nicoleta
 2011
 130 4-6 p. 1169-1183
 artikel
29 Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach Onitsuka, Shohei
 2011
 130 4-6 p. 789-806
 artikel
30 Highly accurate O(N) method for delocalized systems Aoki, Yuriko
 2011
 130 4-6 p. 595-608
 artikel
31 High-wavenumber FT-Raman spectroscopy for in vivo and ex vivo measurements of breast cancer García-Flores, A. F.
 2011
 130 4-6 p. 1231-1238
 artikel
32 (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers Nakano, Masayoshi
 2011
 130 4-6 p. 711-724
 artikel
33 Impact of proximal and distal pocket site-directed mutations on the ferric/ferrous heme redox potential of yeast cytochrome c peroxidase Jensen, G. M.
 2011
 130 4-6 p. 1185-1196
 artikel
34 In and ex vivo breast disease study by Raman spectroscopy Raniero, L.
 2011
 130 4-6 p. 1239-1247
 artikel
35 Incipient structural and vibrational relaxation process of photolyzed carbonmonoxy myoglobin: statistical analysis by perturbation ensemble molecular dynamics method Takayanagi, Masayoshi
 2011
 130 4-6 p. 1115-1129
 artikel
36 Influence of polar groups on the wetting properties of vertically aligned multiwalled carbon nanotube surfaces Ramos, S. C.
 2011
 130 4-6 p. 1061-1069
 artikel
37 Interaction of Fe3+meso-tetrakis (2,6-dichloro-3-sulfonatophenyl) porphyrin with cationic bilayers: magnetic switching of the porphyrin and magnetic induction at the interface Mugnol, Katia C. U.
 2011
 130 4-6 p. 829-837
 artikel
38 Interference-induced electron- and hole-conduction asymmetry Wohlthat, Sören
 2011
 130 4-6 p. 815-828
 artikel
39 Isotope effect of proton and deuteron adsorption site on zeolite-templated carbon using path integral molecular dynamics Suzuki, Kimichi
 2011
 130 4-6 p. 1039-1042
 artikel
40 MD simulations of plant hemoglobins: the hexa- to penta-coordinate structural transition Scorciapino, Mariano Andrea
 2011
 130 4-6 p. 1105-1114
 artikel
41 Mixing parameters for geometry optimization using the Hamiltonian algorithm Teramae, Hiroyuki
 2011
 130 4-6 p. 671-678
 artikel
42 Molecular orbital concept on spin-flip transport in molecular junctions Tada, Tomofumi
 2011
 130 4-6 p. 775-788
 artikel
43 On the dipolar electric field response of large systems Springborg, Michael
 2011
 130 4-6 p. 687-700
 artikel
44 Orbital views of the electron transport through heterocyclic aromatic hydrocarbons Li, Xinqian
 2011
 130 4-6 p. 765-774
 artikel
45 Overview of the use of theory to understand infrared and Raman spectra and images of biomolecules: colorectal cancer as an example Piva, J. A. A. C.
 2011
 130 4-6 p. 1261-1273
 artikel
46 Proposed model for growth preference of plate-like nanohydroxyapatite crystals on superhydrophilic vertically aligned carbon nanotubes by electrodeposition Lobo, A. O.
 2011
 130 4-6 p. 1071-1082
 artikel
47 Quantum chemical studies of Lindqvist-type polyoxometalates containing late 3d transition metals ([(py)MIIW5O18]4− (M = Fe, Co, Ni)): MII–N bonding and second-order nonlinear optical properties Cong, Sha
 2011
 130 4-6 p. 1043-1053
 artikel
48 Role of CH–π interaction energy in self-assembled gear-shaped amphiphile molecules: correlated ab initio molecular orbital and density functional theory study Koseki, Jun
 2011
 130 4-6 p. 1055-1059
 artikel
49 Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results Saito, Toru
 2011
 130 4-6 p. 739-748
 artikel
50 Spectral unmixing and clustering algorithms for assessment of single cells by Raman microscopic imaging Hedegaard, Martin
 2011
 130 4-6 p. 1249-1260
 artikel
51 Structural and thermodynamic properties of Au2–20 clusters Dong, Yi
 2011
 130 4-6 p. 1001-1008
 artikel
52 Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules Saito, Toru
 2011
 130 4-6 p. 749-763
 artikel
53 Systematic mutational analysis of an ubiquitin ligase (MDM2)-binding peptide: computational studies Liu, Yun
 2011
 130 4-6 p. 1145-1154
 artikel
54 The application of condensed matter methods to the study of the conformation and elastic properties of biopolymers and the transport of DNA through cell membranes Matthai, C. C.
 2011
 130 4-6 p. 1155-1167
 artikel
55 The close-packed triple helix as a possible new structural motif for collagen Bohr, Jakob
 2010
 130 4-6 p. 1095-1103
 artikel
56 The geometric, energetic, and electronic properties of charged phosphorus-doped silicon clusters, PSin+/PSin− (n = 1–8) Chang, Yu
 2011
 130 4-6 p. 1009-1022
 artikel
57 The [2 + 2 + 2] mechanisms of trimerization of three ethynes and monosilaethylenes Sakai, Shogo
 2011
 130 4-6 p. 901-907
 artikel
58 The nature of base stacking: a Monte Carlo study Dailidonis, Vladimir V.
 2011
 130 4-6 p. 859-870
 artikel
59 Theoretical investigation of hole mobility in 9,10-diphenylanthracene by density functional calculations Watanabe, Shotaro
 2011
 130 4-6 p. 807-813
 artikel
60 Theoretical study of formation of ion pairs in (NH3·HCl)(H2O)6 and (NH3·HF)(H2O)6 DeKock, Roger L.
 2011
 130 4-6 p. 871-881
 artikel
61 Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum–mechanical methods Pomogaev, Vladimir
 2011
 130 4-6 p. 609-632
 artikel
62 Thermodynamic aspects of fibroblastic spreading on diamond-like carbon films containing titanium dioxide nanoparticles Marciano, F. R.
 2011
 130 4-6 p. 1085-1093
 artikel
                             62 gevonden resultaten
 
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