| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio characterization of XH3 (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry
|
Puzzarini, Cristina
|
|
2008
|
|
4-6 |
p. 325-336
|
artikel
|
| 2 |
Ab initio modeling of TiO2 nanosheets
|
Vittadini, Andrea
|
|
2008
|
|
4-6 |
p. 551-556
|
artikel
|
| 3 |
A B3LYP investigation of the conformational and environmental sensitivity of carbon–deuterium frequencies of aryl-perdeuterated phenylalanine and tryptophan
|
Hickert, Alyssa S.
|
|
2011
|
|
4-6 |
p. 883-889
|
artikel
|
| 4 |
A computational study on the relationship between formation and electrolytic dissociation of carbonic acid
|
Yamabe, Shinichi
|
|
2011
|
|
4-6 |
p. 909-918
|
artikel
|
| 5 |
A 3D-analysis of the Cl−–benzene dimer solvation by Ar atoms
|
Huarte-Larrañaga, F.
|
|
2010
|
|
4-6 |
p. 757-767
|
artikel
|
| 6 |
A density functional theory study of the manganese-phthalocyanine
|
Stradi, Daniele
|
|
2010
|
|
4-6 |
p. 497-503
|
artikel
|
| 7 |
A density functional theory study of the ‘mythic’ Lindlar hydrogenation catalyst
|
García-Mota, M.
|
|
2010
|
|
4-6 |
p. 663-673
|
artikel
|
| 8 |
Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films
|
Cinquini, Fabrizio
|
|
2008
|
|
4-6 |
p. 575-582
|
artikel
|
| 9 |
A Festschrift in honor of Akira Imamura’s 77th birthday, his recent retirement, and his many contributions to theoretical chemistry
|
Jalkanen, Karl James
|
|
2011
|
|
4-6 |
p. 571-574
|
artikel
|
| 10 |
Akira Imamura: a scientific memoir (1950–2011)
|
Imamura, Akira
|
|
2011
|
|
4-6 |
p. 575-593
|
artikel
|
| 11 |
Alkali metal doping effect on static first hyperpolarizabilities of PMI chains
|
Kang, Ling Zhi
|
|
2011
|
|
4-6 |
p. 727-737
|
artikel
|
| 12 |
A molecular mechanism for direct generation of nitric oxide, peroxynitrite and superoxide in the reaction of nitroglycerin with a cysteil-cysteine derivative
|
Soto, Juan
|
|
2010
|
|
4-6 |
p. 593-599
|
artikel
|
| 13 |
An ab initio study of the proton transfer and tautomerization processes in hydroxycarbene
|
Alkorta, Ibon
|
|
2010
|
|
4-6 |
p. 563-567
|
artikel
|
| 14 |
Analysis of the magnetic coupling in nitroxide organic biradicals
|
Calzado, Carmen J.
|
|
2010
|
|
4-6 |
p. 505-519
|
artikel
|
| 15 |
Analysis of the metal–ligand bonds in [Mo(X)(NH2)3] (X = P, N, PO, and NO), [Mo(CO)5(NO)]+, and [Mo(CO)5(PO)]+
|
Caramori, Giovanni F.
|
|
2008
|
|
4-6 |
p. 351-361
|
artikel
|
| 16 |
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
|
|
4-6 |
p. 679-685
|
artikel
|
| 17 |
An application of double exponential formula to radial quadrature grid in density functional calculation
|
Mitani, Masaki
|
|
2011
|
|
4-6 |
p. 645-669
|
artikel
|
| 18 |
An efficient implementation of a QM–MM method in SIESTA
|
Sanz-Navarro, Carlos F.
|
|
2010
|
|
4-6 |
p. 825-833
|
artikel
|
| 19 |
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
|
Polo, Victor
|
|
2008
|
|
4-6 |
p. 341-349
|
artikel
|
| 20 |
An examination of density functional theories on isomerization energy calculations of organic molecules
|
Song, Jong-Won
|
|
2011
|
|
4-6 |
p. 851-857
|
artikel
|
| 21 |
An improved algorithm for the normalized elimination of the small-component method
|
Zou, Wenli
|
|
2011
|
|
4-6 |
p. 633-644
|
artikel
|
| 22 |
Antigen–antibody interactions of influenza virus hemagglutinin revealed by the fragment molecular orbital calculation
|
Yoshioka, Akio
|
|
2011
|
|
4-6 |
p. 1197-1202
|
artikel
|
| 23 |
An unsymmetrical behavior of reactant units in the Kolbe–Schmitt reaction
|
Yamabe, Shinichi
|
|
2010
|
|
4-6 |
p. 891-900
|
artikel
|
| 24 |
A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions
|
Arachchilage, Anoja Pushpamali Wickrama
|
|
2011
|
|
4-6 |
p. 965-979
|
artikel
|
| 25 |
A Rheumatoid arthritis study using Raman spectroscopy
|
Carvalho, C. S.
|
|
2011
|
|
4-6 |
p. 1211-1220
|
artikel
|
| 26 |
Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character
|
Feixas, Ferran
|
|
2010
|
|
4-6 |
p. 419-431
|
artikel
|
| 27 |
A schematic model for energy and charge transfer in the chlorophyll complex
|
Bohr, H. G.
|
|
2011
|
|
4-6 |
p. 1203-1210
|
artikel
|
| 28 |
Assisted intramolecular proton transfer in (uracil)2Ca2+ complexes
|
Eizaguirre, Ane
|
|
2010
|
|
4-6 |
p. 457-464
|
artikel
|
| 29 |
A study of the relationships between unpaired electron density, spin-density and cumulant matrices
|
Lain, Luis
|
|
2010
|
|
4-6 |
p. 405-410
|
artikel
|
| 30 |
A theoretical approach to molecular single-electron transistors
|
Olsen, Stine T.
|
|
2011
|
|
4-6 |
p. 839-850
|
artikel
|
| 31 |
A theoretical investigation on the interaction of a new gene vector with DNA
|
Petit, Laurence
|
|
2008
|
|
4-6 |
p. 507-513
|
artikel
|
| 32 |
A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene
|
Ramírez-Anguita, Juan Manuel
|
|
2010
|
|
4-6 |
p. 569-577
|
artikel
|
| 33 |
Biradical processes in reactions between benzyne and tropone
|
Yamabe, Shinichi
|
|
2011
|
|
4-6 |
p. 981-990
|
artikel
|
| 34 |
Causes of energy destabilization in carbon nanotubes with topological defects
|
Martín-Martínez, Francisco J.
|
|
2010
|
|
4-6 |
p. 445-456
|
artikel
|
| 35 |
Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations
|
Zhu, Rui
|
|
2008
|
|
4-6 |
p. 479-489
|
artikel
|
| 36 |
Comparative study of the hydrolysis of a third- and a first-generation platinum anticancer complexes
|
Melchior, Andrea
|
|
2010
|
|
4-6 |
p. 627-638
|
artikel
|
| 37 |
Competition between Bailar and Ray-Dutt paths in conformational interconversion of tris-chelated complexes: a DFT study
|
Amati, Mario
|
|
2008
|
|
4-6 |
p. 447-457
|
artikel
|
| 38 |
Computational analysis of ligand recognition mechanisms by prostaglandin E2 (subtype 2) and D2 receptors
|
Daiyasu, Hiromi
|
|
2011
|
|
4-6 |
p. 1131-1143
|
artikel
|
| 39 |
Computational evaluation of pKa for oxygenated side chain containing amino acids interacting with Aluminum
|
Mujika, J. I.
|
|
2010
|
|
4-6 |
p. 477-484
|
artikel
|
| 40 |
Computational methods applied to the discovery of stem cell factor ligands
|
Alcaro, Stefano
|
|
2008
|
|
4-6 |
p. 523-531
|
artikel
|
| 41 |
Computational study on the partial dechlorination of the pesticide chloropicrin by sulfur species
|
Ventura, Oscar N.
|
|
2011
|
|
4-6 |
p. 955-963
|
artikel
|
| 42 |
Conformational study of the structure of free 12-thiacrown-4 and some of its cation metal complexes
|
Al-Badri, Nada I.
|
|
2011
|
|
4-6 |
p. 919-938
|
artikel
|
| 43 |
Current trends in the computational modelling of polyoxometalates
|
López, Xavier
|
|
2010
|
|
4-6 |
p. 393-404
|
artikel
|
| 44 |
Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk
|
Roldán, Alberto
|
|
2008
|
|
4-6 |
p. 565-573
|
artikel
|
| 45 |
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
|
|
4-6 |
p. 1031-1038
|
artikel
|
| 46 |
DFT and kinetics study of O/O2 mixtures reacting over a graphite (0001) basal surface
|
Morón, Víctor
|
|
2010
|
|
4-6 |
p. 683-694
|
artikel
|
| 47 |
DFT studies of cation binding by β-cyclodextrin
|
Stachowicz, Anna
|
|
2011
|
|
4-6 |
p. 939-953
|
artikel
|
| 48 |
D3h Al3N: a novel promising ligand for coordination chemistry
|
Li, Nan
|
|
2011
|
|
4-6 |
p. 1023-1030
|
artikel
|
| 49 |
Diagnosis of inflammatory lesions by high-wavenumber FT-Raman spectroscopy
|
Chagas e Silva de Carvalho, Luis Felipe das
|
|
2011
|
|
4-6 |
p. 1221-1229
|
artikel
|
| 50 |
Diffusion in macromolecular crowded media: Monte Carlo simulation of obstructed diffusion vs. FRAP experiments
|
Vilaseca, Eudald
|
|
2010
|
|
4-6 |
p. 795-805
|
artikel
|
| 51 |
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
|
|
4-6 |
p. 991-1000
|
artikel
|
| 52 |
Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques
|
Pedone, Alfonso
|
|
2008
|
|
4-6 |
p. 557-564
|
artikel
|
| 53 |
Electric field response of molecular reactivity descriptors: a case study
|
Kar, Rahul
|
|
2008
|
|
4-6 |
p. 375-383
|
artikel
|
| 54 |
Electron delocalization and bond formation under the ELF framework
|
Contreras-García, J.
|
|
2010
|
|
4-6 |
p. 411-418
|
artikel
|
| 55 |
Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
|
Nakano, Masayoshi
|
|
2011
|
|
4-6 |
p. 725-726
|
artikel
|
| 56 |
Erratum to: Proposed model for growth preference of plate-like nanohydroxyapatite crystals on superhydrophilic vertically aligned carbon nanotubes by electrodeposition
|
Lobo, A. O.
|
|
2011
|
|
4-6 |
p. 1083
|
artikel
|
| 57 |
Evaluation of translational friction coefficients of micro-sized spherical probes in nematic liquid crystals
|
Polimeno, Antonino
|
|
2007
|
|
4-6 |
p. 591-597
|
artikel
|
| 58 |
Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method
|
Touma, Tsuguki
|
|
2011
|
|
4-6 |
p. 701-709
|
artikel
|
| 59 |
Functionalized pentacenes: a combined theoretical, Raman and UV–Vis spectroscopic study
|
Aragó, Juan
|
|
2010
|
|
4-6 |
p. 521-530
|
artikel
|
| 60 |
Generalized electron number distribution functions: real space versus orbital space descriptions
|
Francisco, E.
|
|
2010
|
|
4-6 |
p. 433-444
|
artikel
|
| 61 |
Ground-state properties of the retinal molecule: from quantum mechanical to classical mechanical computations of retinal proteins
|
Bondar, Ana-Nicoleta
|
|
2011
|
|
4-6 |
p. 1169-1183
|
artikel
|
| 62 |
Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach
|
Onitsuka, Shohei
|
|
2011
|
|
4-6 |
p. 789-806
|
artikel
|
| 63 |
Highly accurate O(N) method for delocalized systems
|
Aoki, Yuriko
|
|
2011
|
|
4-6 |
p. 595-608
|
artikel
|
| 64 |
High-wavenumber FT-Raman spectroscopy for in vivo and ex vivo measurements of breast cancer
|
García-Flores, A. F.
|
|
2011
|
|
4-6 |
p. 1231-1238
|
artikel
|
| 65 |
(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers
|
Nakano, Masayoshi
|
|
2011
|
|
4-6 |
p. 711-724
|
artikel
|
| 66 |
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
|
|
4-6 |
p. 1185-1196
|
artikel
|
| 67 |
Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study
|
Baranowska, Angelika
|
|
2010
|
|
4-6 |
p. 555-561
|
artikel
|
| 68 |
In and ex vivo breast disease study by Raman spectroscopy
|
Raniero, L.
|
|
2011
|
|
4-6 |
p. 1239-1247
|
artikel
|
| 69 |
Incipient structural and vibrational relaxation process of photolyzed carbonmonoxy myoglobin: statistical analysis by perturbation ensemble molecular dynamics method
|
Takayanagi, Masayoshi
|
|
2011
|
|
4-6 |
p. 1115-1129
|
artikel
|
| 70 |
Influence of polar groups on the wetting properties of vertically aligned multiwalled carbon nanotube surfaces
|
Ramos, S. C.
|
|
2011
|
|
4-6 |
p. 1061-1069
|
artikel
|
| 71 |
Influence of the sodium and calcium non-framework cations on the adsorption of hexane isomers in zeolite BEA
|
García-Pérez, Elena
|
|
2010
|
|
4-6 |
p. 695-703
|
artikel
|
| 72 |
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
|
|
4-6 |
p. 829-837
|
artikel
|
| 73 |
Interaction of uranyl ion with few molecules of water: thought (computational) scenarios with hydrogen bonding motif
|
Antonchenko, Victor Ya.
|
|
2008
|
|
4-6 |
p. 421-428
|
artikel
|
| 74 |
Interference-induced electron- and hole-conduction asymmetry
|
Wohlthat, Sören
|
|
2011
|
|
4-6 |
p. 815-828
|
artikel
|
| 75 |
Isotope effect of proton and deuteron adsorption site on zeolite-templated carbon using path integral molecular dynamics
|
Suzuki, Kimichi
|
|
2011
|
|
4-6 |
p. 1039-1042
|
artikel
|
| 76 |
Kinetics and dynamics study of the H + CCl4 → HCl(v′, j′) + CCl3 reaction
|
Espinosa-García, J.
|
|
2010
|
|
4-6 |
p. 743-755
|
artikel
|
| 77 |
Ligand binding properties of cobalamins
|
Rutkowska-Zbik, Dorota
|
|
2008
|
|
4-6 |
p. 411-419
|
artikel
|
| 78 |
MD simulations of plant hemoglobins: the hexa- to penta-coordinate structural transition
|
Scorciapino, Mariano Andrea
|
|
2011
|
|
4-6 |
p. 1105-1114
|
artikel
|
| 79 |
Mixing parameters for geometry optimization using the Hamiltonian algorithm
|
Teramae, Hiroyuki
|
|
2011
|
|
4-6 |
p. 671-678
|
artikel
|
| 80 |
Molecular mechanism of chorismate mutase activity of promiscuos MbtI
|
Ferrer, Silvia
|
|
2010
|
|
4-6 |
p. 601-607
|
artikel
|
| 81 |
Molecular orbital concept on spin-flip transport in molecular junctions
|
Tada, Tomofumi
|
|
2011
|
|
4-6 |
p. 775-788
|
artikel
|
| 82 |
Molecular structure of cyanidin metal complexes: Al(III) versus Mg(II)
|
Estévez, Laura
|
|
2010
|
|
4-6 |
p. 485-495
|
artikel
|
| 83 |
MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions
|
Quiñonero, David
|
|
2008
|
|
4-6 |
p. 385-393
|
artikel
|
| 84 |
On the anomaly of the quasiclassical product distributions of the $$\hbox{OH} +\hbox{CO} \rightarrow\hbox{H} +\hbox{CO}_2$$ reaction
|
Garcia, E.
|
|
2010
|
|
4-6 |
p. 727-734
|
artikel
|
| 85 |
On the dipolar electric field response of large systems
|
Springborg, Michael
|
|
2011
|
|
4-6 |
p. 687-700
|
artikel
|
| 86 |
On the mechanism of the N-glycosydic bond hydrolysis of 2′-deoxyguanosine: insights from first principles calculations
|
Rios-Font, R.
|
|
2010
|
|
4-6 |
p. 619-626
|
artikel
|
| 87 |
On the nature of the interaction between H2 and metal-organic frameworks
|
Kuc, Agnieszka
|
|
2008
|
|
4-6 |
p. 543-550
|
artikel
|
| 88 |
On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers
|
González-Ramírez, Israel
|
|
2010
|
|
4-6 |
p. 705-711
|
artikel
|
| 89 |
On the properties of natural orbitals for chemical valence
|
Radoń, Mariusz
|
|
2008
|
|
4-6 |
p. 337-339
|
artikel
|
| 90 |
On the TD-DFT UV/vis spectra accuracy: the azoalkanes
|
Jacquemin, Denis
|
|
2008
|
|
4-6 |
p. 405-410
|
artikel
|
| 91 |
Orbital views of the electron transport through heterocyclic aromatic hydrocarbons
|
Li, Xinqian
|
|
2011
|
|
4-6 |
p. 765-774
|
artikel
|
| 92 |
Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation
|
Roldán, Alberto
|
|
2010
|
|
4-6 |
p. 675-681
|
artikel
|
| 93 |
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
|
|
4-6 |
p. 1261-1273
|
artikel
|
| 94 |
Performance of density functional theory on homogeneous gold catalysis
|
Faza, Olalla Nieto
|
|
2010
|
|
4-6 |
p. 647-661
|
artikel
|
| 95 |
Predicting binding energies of CDK6 inhibitors in the hit-to-lead process
|
Delgado-Soler, Laura
|
|
2010
|
|
4-6 |
p. 807-823
|
artikel
|
| 96 |
Probing vibrational wave packets in molecular excited states
|
González-Castrillo, Alberto
|
|
2010
|
|
4-6 |
p. 735-742
|
artikel
|
| 97 |
Proposed model for growth preference of plate-like nanohydroxyapatite crystals on superhydrophilic vertically aligned carbon nanotubes by electrodeposition
|
Lobo, A. O.
|
|
2011
|
|
4-6 |
p. 1071-1082
|
artikel
|
| 98 |
Protein–protein recognition: a computational mutagenesis study of the MDM2–P53 complex
|
Moreira, Irina S.
|
|
2008
|
|
4-6 |
p. 533-542
|
artikel
|
| 99 |
Proton catalyzed hydrolytic deamination of cytosine: a computational study
|
Labet, V.
|
|
2008
|
|
4-6 |
p. 429-435
|
artikel
|
| 100 |
Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists
|
Fortrie, Rémy
|
|
2008
|
|
4-6 |
p. 363-374
|
artikel
|
| 101 |
Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)–peptide complexes
|
Tílvez, Elkin
|
|
2010
|
|
4-6 |
p. 465-475
|
artikel
|
| 102 |
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
|
|
4-6 |
p. 1043-1053
|
artikel
|
| 103 |
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
|
|
4-6 |
p. 1055-1059
|
artikel
|
| 104 |
Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results
|
Saito, Toru
|
|
2011
|
|
4-6 |
p. 739-748
|
artikel
|
| 105 |
Spectral unmixing and clustering algorithms for assessment of single cells by Raman microscopic imaging
|
Hedegaard, Martin
|
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2011
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4-6 |
p. 1249-1260
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artikel
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| 106 |
Structural and thermodynamic properties of Au2–20 clusters
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Dong, Yi
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2011
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4-6 |
p. 1001-1008
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artikel
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| 107 |
Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods
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Schinzel, Sandra
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2008
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4-6 |
p. 437-445
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artikel
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| 108 |
Study of the interaction between aniline and CH3CN, CH3Cl and CH3F
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Cabaleiro-Lago, Enrique M.
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2010
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4-6 |
p. 531-539
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artikel
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| 109 |
Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules
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Saito, Toru
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2011
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4-6 |
p. 749-763
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artikel
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| 110 |
Systematic mutational analysis of an ubiquitin ligase (MDM2)-binding peptide: computational studies
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Liu, Yun
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2011
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4-6 |
p. 1145-1154
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artikel
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| 111 |
Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase
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Chen, Shi-Lu
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2008
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4-6 |
p. 515-522
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artikel
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| 112 |
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
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Matthai, C. C.
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2011
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4-6 |
p. 1155-1167
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artikel
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| 113 |
The close-packed triple helix as a possible new structural motif for collagen
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Bohr, Jakob
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2010
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4-6 |
p. 1095-1103
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artikel
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| 114 |
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations
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Improta, Roberto
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2008
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4-6 |
p. 491-497
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artikel
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| 115 |
The geometric, energetic, and electronic properties of charged phosphorus-doped silicon clusters, PSin+/PSin− (n = 1–8)
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Chang, Yu
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2011
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4-6 |
p. 1009-1022
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artikel
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| 116 |
The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling
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Besora, Maria
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2010
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4-6 |
p. 639-646
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artikel
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| 117 |
The [2 + 2 + 2] mechanisms of trimerization of three ethynes and monosilaethylenes
|
Sakai, Shogo
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2011
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4-6 |
p. 901-907
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artikel
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| 118 |
The nature of base stacking: a Monte Carlo study
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Dailidonis, Vladimir V.
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2011
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4-6 |
p. 859-870
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artikel
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| 119 |
Theoretical and computational chemistry in Spain
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Sodupe, Mariona
|
|
2011
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4-6 |
p. 389-391
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artikel
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| 120 |
Theoretical evaluation of the nature and strength of the F···F intermolecular interactions present in fluorinated hydrocarbons
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Osuna, Reyes Malavé
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2010
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4-6 |
p. 541-553
|
artikel
|
| 121 |
Theoretical investigation of hole mobility in 9,10-diphenylanthracene by density functional calculations
|
Watanabe, Shotaro
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2011
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4-6 |
p. 807-813
|
artikel
|
| 122 |
Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme
|
Leopoldini, M.
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2008
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4-6 |
p. 459-466
|
artikel
|
| 123 |
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach
|
Brancato, Giuseppe
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2008
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4-6 |
p. 499-506
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artikel
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| 124 |
Theoretical study of formation of ion pairs in (NH3·HCl)(H2O)6 and (NH3·HF)(H2O)6
|
DeKock, Roger L.
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2011
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4-6 |
p. 871-881
|
artikel
|
| 125 |
Theoretical study of the biologically important dioxo diiron diamond core structures
|
Pérez, Lisa M.
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2008
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4-6 |
p. 467-478
|
artikel
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| 126 |
Theoretical study of the C–F bond activation in methyl fluoride by alkaline-earth metal monocations
|
Varela-Álvarez, Adrián
|
|
2010
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4-6 |
p. 609-618
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artikel
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| 127 |
Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation
|
Michelini, M. C.
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2008
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4-6 |
p. 395-403
|
artikel
|
| 128 |
Theoretical study of the role of solvent Stark effect in electron transitions
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Martín, M. Elena
|
|
2010
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4-6 |
p. 783-793
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artikel
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| 129 |
The reaction between HO and (H2O)n (n = 1, 3) clusters: reaction mechanisms and tunneling effects
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Gonzalez, Javier
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2010
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4-6 |
p. 579-592
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artikel
|
| 130 |
Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum–mechanical methods
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Pomogaev, Vladimir
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2011
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4-6 |
p. 609-632
|
artikel
|
| 131 |
Thermodynamic aspects of fibroblastic spreading on diamond-like carbon films containing titanium dioxide nanoparticles
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Marciano, F. R.
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2011
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4-6 |
p. 1085-1093
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artikel
|
| 132 |
The 60th Birthday of Nino Russo
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Barone, V.
|
|
2008
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4-6 |
p. 321-323
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artikel
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| 133 |
Understanding the differences in photochemical properties of substituted aminopyrimidines
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Segado, Mireia
|
|
2010
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4-6 |
p. 713-725
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artikel
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| 134 |
Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes
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Kalstein, Adrián
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2010
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4-6 |
p. 769-782
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artikel
|
| 135 |
Zn7Cu6: a magic cluster of brass?
|
Botticelli, Jessica
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|
2008
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4-6 |
p. 583-589
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