| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment
|
Wang, Fang-Fang
|
|
2009
|
|
1-2 |
p. 139-150
|
artikel
|
| 2 |
Ab initio characterization of XH3 (X = N,P). Part II. Electric, magnetic and spectroscopic properties of ammonia and phosphine
|
Puzzarini, Cristina
|
|
2008
|
|
1-2 |
p. 1-10
|
artikel
|
| 3 |
Ab initio excitation spectrum of the weak H···CO interaction
|
Salazar, Mary C.
|
|
2008
|
|
1-2 |
p. 43-50
|
artikel
|
| 4 |
Ab Initio rovibrational spectrum of the NaH2+ ion–quadrupole complex
|
Page, Alister J.
|
|
2008
|
|
1-2 |
p. 87-100
|
artikel
|
| 5 |
Ab initio structure predictions using a hierarchical approach applied to 434 cro and the Drosophila homeodomain
|
Gilis, Dimitri
|
|
2000
|
|
1-2 |
p. 69-75
|
artikel
|
| 6 |
Ab initio study of the singlet-triplet splitting in reduced polyoxometalates
|
Graaf, Coen de
|
|
2009
|
|
1-2 |
p. 3-10
|
artikel
|
| 7 |
A Bohmian total potential view to quantum effects. II: decay of temporarily trapped states
|
González, María F.
|
|
2009
|
|
1-2 |
p. 51-58
|
artikel
|
| 8 |
A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions
|
Zhao, Zeng-Xia
|
|
2009
|
|
1-2 |
p. 85-93
|
artikel
|
| 9 |
A charge iteration-corrected extended-Hückel study of the electronic and spectroscopic properties of conjugated heterocycles
|
Castevens, Charles M.
|
|
2008
|
|
1-2 |
p. 43-52
|
artikel
|
| 10 |
A comparison of approaches to estimate the resonance energy
|
Zielinski, Marcin
|
|
2010
|
|
1-2 |
p. 19-25
|
artikel
|
| 11 |
A computational model of the 5-HT3 receptor extracellular domain: search for ligand binding sites
|
Menziani, Maria Cristina
|
|
2000
|
|
1-2 |
p. 98-104
|
artikel
|
| 12 |
Analysis of the basis set and correlation effects on the computation of molecular polarizabilities using molecular polarization maps
|
Roset, Lurdes
|
|
2009
|
|
1-2 |
p. 113-118
|
artikel
|
| 13 |
Analysis of the RGD sequence in protein structures: comparison to the conformations of the RGDW and DRGDW peptides determined by molecular dynamics simulations
|
Stote, Roland H.
|
|
2001
|
|
1-2 |
p. 128-136
|
artikel
|
| 14 |
An evaluation of nitro derivatives of cubane using ab initio and density functional theories
|
Li, Jinshan
|
|
2008
|
|
1-2 |
p. 101-106
|
artikel
|
| 15 |
A quantum mechanical study of the stability and structural properties of substituted acylthiourea compounds
|
Woldu, Mengistu Ghebreysus
|
|
2008
|
|
1-2 |
p. 71-82
|
artikel
|
| 16 |
Assessment of conformation and energetics of the N-terminal part of elafin via computer simulations
|
Efremov, Roman G.
|
|
2001
|
|
1-2 |
p. 55-61
|
artikel
|
| 17 |
Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base
|
Keal, Thomas W.
|
|
2009
|
|
1-2 |
p. 145-156
|
artikel
|
| 18 |
A theoretical investigation of intermolecular interaction of a phthalimide based “on–off” sensor with different halide ions: tuning its efficiency and electro-optical properties
|
Muhammad, Shabbir
|
|
2008
|
|
1-2 |
p. 77-86
|
artikel
|
| 19 |
A universal approach for continuum solvent pKa calculations: are we there yet?
|
Ho, Junming
|
|
2009
|
|
1-2 |
p. 3-21
|
artikel
|
| 20 |
CASPT2 and CASSCF studies on the low-lying electronic states of the HCCO radical and its anion
|
Liu, Yue-Jie
|
|
2009
|
|
1-2 |
p. 65-73
|
artikel
|
| 21 |
Chipot, C., Pohorille, A., Eds. Free Energy Calculations: Theory and Applications in Chemistry and Biology
|
Truhlar, Donald G.
|
|
2008
|
|
1-2 |
p. 105-106
|
artikel
|
| 22 |
Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space
|
Trzaskowski, Bartosz
|
|
2009
|
|
1-2 |
p. 95-103
|
artikel
|
| 23 |
Compacting local protein folds with a “hybrid protein model”
|
de Brevern, A. G.
|
|
2001
|
|
1-2 |
p. 36-47
|
artikel
|
| 24 |
Computational methods for analysis of an unsaturated carbocycle: heptafulvene
|
Aumüller, Ingo B.
|
|
2009
|
|
1-2 |
p. 55-73
|
artikel
|
| 25 |
Computational study of the substitution effect on the mechanism for phospha-Wittig reaction
|
Liao, Hsin-Yi
|
|
2009
|
|
1-2 |
p. 49-57
|
artikel
|
| 26 |
Cooperativity in multiple unusual weak bonds
|
Alkorta, Ibon
|
|
2009
|
|
1-2 |
p. 1-14
|
artikel
|
| 27 |
Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values
|
Alvarez-Idaboy, Juan Raul
|
|
2009
|
|
1-2 |
p. 75-85
|
artikel
|
| 28 |
Coupling overall rotations with modal dynamics
|
Elezgaray, J.
|
|
2000
|
|
1-2 |
p. 62-68
|
artikel
|
| 29 |
Curvilinear and surficial electron holes in atoms and molecules
|
Koga, Toshikatsu
|
|
2008
|
|
1-2 |
p. 115-118
|
artikel
|
| 30 |
Deciphering globular protein sequence–structure relationships: from observation to prediction
|
Poupon, A.
|
|
2001
|
|
1-2 |
p. 113-120
|
artikel
|
| 31 |
Density fitting with auxiliary basis sets from Cholesky decompositions
|
Pedersen, Thomas Bondo
|
|
2009
|
|
1-2 |
p. 1-10
|
artikel
|
| 32 |
Density functional methods in the study of oxygen transfer reactions
|
Acosta-Silva, Carles
|
|
2009
|
|
1-2 |
p. 59-66
|
artikel
|
| 33 |
DFT study of the electronic, vibrational, and optical properties of SnO2
|
Borges, Pablo D.
|
|
2009
|
|
1-2 |
p. 39-44
|
artikel
|
| 34 |
Dual-level direct dynamics studies on the reactions of tetramethylsilane with chlorine and bromine atoms
|
Zhang, Hui
|
|
2009
|
|
1-2 |
p. 75-82
|
artikel
|
| 35 |
Editorial
|
Cramer, Christopher J.
|
|
2009
|
|
1-2 |
p. 1
|
artikel
|
| 36 |
Effect of molecular size on the parity-non-conserving contributions to the nuclear magnetic resonance shielding constant
|
Weijo, Ville
|
|
2008
|
|
1-2 |
p. 53-57
|
artikel
|
| 37 |
Effects of microsolvation and aqueous solvation on the tautomers of histidine: a computational study on energy, structure and IR spectrum
|
Rai, Amareshwar Kumar
|
|
2009
|
|
1-2 |
p. 37-47
|
artikel
|
| 38 |
Excess charge delocalization in organic and biological molecules: some theoretical notions
|
Blancafort, Lluís
|
|
2009
|
|
1-2 |
p. 29-40
|
artikel
|
| 39 |
Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements
|
Bischoff, Florian A.
|
|
2008
|
|
1-2 |
p. 11-19
|
artikel
|
| 40 |
Exploring a hybrid space minimization procedure
|
Tufféry, P.
|
|
2001
|
|
1-2 |
p. 152-157
|
artikel
|
| 41 |
Exploring the use of a structural alphabet for structural prediction of protein loops
|
Camproux, A. C.
|
|
2001
|
|
1-2 |
p. 28-35
|
artikel
|
| 42 |
Extracting parameters for base-pair level models of DNA from molecular dynamics simulations
|
Gonzalez, Oscar
|
|
2001
|
|
1-2 |
p. 76-82
|
artikel
|
| 43 |
FIRE: predicting the spatial proximity of protein residues from 3D NOESY–HSQC
|
Malliavin, T. E.
|
|
2001
|
|
1-2 |
p. 91-97
|
artikel
|
| 44 |
Formation pathways of CH3SOH from CH3S(OH)CH3 in the presence of O2: a theoretical study
|
Ramírez-Anguita, Juan M.
|
|
2009
|
|
1-2 |
p. 93-103
|
artikel
|
| 45 |
Glutathione transferase A1-1: catalytic role of water
|
Dourado, Daniel F. A. R.
|
|
2009
|
|
1-2 |
p. 71-83
|
artikel
|
| 46 |
Heterogeneous reaction mechanisms of the reduction of nitric oxide on carbon surfaces: a theoretical analysis
|
Arenillas, Ana
|
|
2009
|
|
1-2 |
p. 95-108
|
artikel
|
| 47 |
How accurate can molecular dynamics/linear response and Poisson–Boltzmann/solvent accessible surface calculations be for predicting relative binding affinities? Acetylcholinesterase huprine inhibitors as a test case
|
Barril, X.
|
|
2000
|
|
1-2 |
p. 2-9
|
artikel
|
| 48 |
How to properly compute the resonance energy within the ab initio valence bond theory: a response to the ZHJVL paper
|
Mo, Yirong
|
|
2010
|
|
1-2 |
p. 27-38
|
artikel
|
| 49 |
Hydrogen abstraction from CF3CF2CFH2 and CF3CFHCF2H by OH radicals and Cl atoms: theoretical enthalpies and rate constants
|
Gao, Hong
|
|
2009
|
|
1-2 |
p. 59-70
|
artikel
|
| 50 |
Implicit two-phase solvation model as a tool to assess conformation and energetics of proteins in membrane-mimetic media
|
Efremov, Roman
|
|
2001
|
|
1-2 |
p. 48-54
|
artikel
|
| 51 |
Influence of ligand binding on the conformation of Torpedo californica acetylcholinesterase
|
Boutonnet, Nathalie
|
|
2001
|
|
1-2 |
p. 10-21
|
artikel
|
| 52 |
Influence of π-stacking on the N7 and O6 proton affinity of guanine
|
Noguera, M.
|
|
2009
|
|
1-2 |
p. 105-111
|
artikel
|
| 53 |
Influence of the exchange–correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles
|
Roldán, Alberto
|
|
2009
|
|
1-2 |
p. 119-126
|
artikel
|
| 54 |
Interaction between uracil nucleobase and phenylalanine amino acid: the role of sodium cation in stacking
|
Ebrahimi, Ali
|
|
2009
|
|
1-2 |
p. 115-122
|
artikel
|
| 55 |
Intramolecular ferromagnetic coupling in bis-oxoverdazyl and bis-thioxoverdazyl diradicals with polyacene spacers
|
Bhattacharya, Debojit
|
|
2009
|
|
1-2 |
p. 57-67
|
artikel
|
| 56 |
Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories
|
Madurga, Sergio
|
|
2009
|
|
1-2 |
p. 127-135
|
artikel
|
| 57 |
Kaplan, I. G.: Intermolecular Interactions: Physical Picture, Computational Methods, and Model Potentials
|
Truhlar, Donald G.
|
|
2008
|
|
1-2 |
p. 103
|
artikel
|
| 58 |
Lithium–silicon SinLi (n = 2–10) clusters and their anions: structures, thermochemistry, and electron affinities
|
Yang, Ju-Cai
|
|
2008
|
|
1-2 |
p. 83-90
|
artikel
|
| 59 |
Long, multicenter bonding in π-[terthiophene]22+ dimers
|
Yoldi, Iñigo Garcia
|
|
2009
|
|
1-2 |
p. 137-143
|
artikel
|
| 60 |
Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH2FCl
|
Jia, Xiu-Juan
|
|
2009
|
|
1-2 |
p. 105-113
|
artikel
|
| 61 |
Mechanistic pathways for the reaction of quercetin with hydroperoxy radical
|
Marković, Zoran S.
|
|
2009
|
|
1-2 |
p. 69-80
|
artikel
|
| 62 |
Modelling radiation-induced damage in the lac operator –lac repressor complex. DNA damage: 8-oxoguanine
|
Sy, D.
|
|
2001
|
|
1-2 |
p. 137-145
|
artikel
|
| 63 |
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
|
Lopes, Pedro E. M.
|
|
2009
|
|
1-2 |
p. 11-28
|
artikel
|
| 64 |
Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: spectroscopic shifts with the adsorption of thiophene on phyllosilicate surface
|
Sainz-Díaz, Claro Ignacio
|
|
2009
|
|
1-2 |
p. 83-95
|
artikel
|
| 65 |
Origin of threefold methyl torsional potential in methylindoles
|
Sinha, Rajeev K.
|
|
2008
|
|
1-2 |
p. 59-70
|
artikel
|
| 66 |
Oxidation states, atomic charges and orbital populations in transition metal complexes
|
Aullón, Gabriel
|
|
2009
|
|
1-2 |
p. 67-73
|
artikel
|
| 67 |
Phenomenological chemical reactivity theory for mobile electrons
|
Gonzalez-Suarez, Mauricio
|
|
2009
|
|
1-2 |
p. 45-54
|
artikel
|
| 68 |
Prediction of DNA far-IR absorption spectra based on normal mode analysis
|
Bykhovskaia, Maria
|
|
2001
|
|
1-2 |
p. 22-27
|
artikel
|
| 69 |
Preface
|
|
|
2001
|
|
1-2 |
p. 1
|
artikel
|
| 70 |
Protein-induced DNA bending: the role of phosphate neutralisation
|
Gurlie, Raphael
|
|
2001
|
|
1-2 |
p. 83-90
|
artikel
|
| 71 |
Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase
|
Nicoll, R. Mark
|
|
2001
|
|
1-2 |
p. 105-112
|
artikel
|
| 72 |
Quantum mechanical/molecular mechanical study of three stationary points along the deacylation step of the catalytic mechanism of elastase
|
Topf, Maya
|
|
2001
|
|
1-2 |
p. 146-151
|
artikel
|
| 73 |
Quasirelativistic energy-consistent 4f-in-core pseudopotentials for tetravalent lanthanide elements
|
Hülsen, Michael
|
|
2008
|
|
1-2 |
p. 23-29
|
artikel
|
| 74 |
Radical reaction HCNO + 3NH: a mechanistic study
|
Li, Yan
|
|
2009
|
|
1-2 |
p. 123-137
|
artikel
|
| 75 |
Revised relativistic basis sets for the 5d elements Hf–Hg
|
Dyall, Kenneth G.
|
|
2009
|
|
1-2 |
p. 97-100
|
artikel
|
| 76 |
Solvation enthalpies of neutral solutes in water and octanol
|
Bidon-Chanal, Axel
|
|
2009
|
|
1-2 |
p. 11-20
|
artikel
|
| 77 |
Solvolysis process of organophosphorus compound P-[2-(dimethylamino)ethyl]-N,N-dimethylphosphonamidic fluoride with simple and α-nucleophiles: a DFT study
|
Kesharwani, Manoj K.
|
|
2009
|
|
1-2 |
p. 39-47
|
artikel
|
| 78 |
Stabilization centers and protein stability
|
Simon, Á.
|
|
2000
|
|
1-2 |
p. 121-127
|
artikel
|
| 79 |
Static and dynamic ionization levels of transition metal-doped zinc chalogenides
|
Tablero, Cesar
|
|
2009
|
|
1-2 |
p. 23-34
|
artikel
|
| 80 |
Static and dynamic properties of anionic intermolecular aggregates: the I−–benzene–Arn case
|
Albertí, M.
|
|
2009
|
|
1-2 |
p. 21-27
|
artikel
|
| 81 |
The effect of phenyl group on the electronic and phosphorescent properties of cyclometalated analogues of platinum(II) terpyridine complexes: a theoretical study
|
Shi, L. L.
|
|
2009
|
|
1-2 |
p. 29-36
|
artikel
|
| 82 |
The electronic structure of the F2, Cl2, Br2 molecules: the description of charge-shift bonding within the generalized valence bond ansatz
|
Barbosa, André G. H.
|
|
2008
|
|
1-2 |
p. 51-66
|
artikel
|
| 83 |
Theoretical investigation on mechanism for OH-initiated oxidation of CH2=C(CH3)CH2OH
|
Zhang, Weichao
|
|
2009
|
|
1-2 |
p. 45-55
|
artikel
|
| 84 |
Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li+–CH3–O–(CH2–CH2–O)n–CH3(n = 3–7) conformers
|
Dhumal, Nilesh R.
|
|
2008
|
|
1-2 |
p. 107
|
artikel
|
| 85 |
Theoretical studies of decomposition kinetics of CF3CCl2O radical
|
Singh, Hari Ji
|
|
2009
|
|
1-2 |
p. 57-64
|
artikel
|
| 86 |
Theoretical studies of electron and hydrogen transfer reactions between semiquinone radicals and oxygen
|
Wang, Yan-Ni
|
|
2000
|
|
1-2 |
p. 158-162
|
artikel
|
| 87 |
Theoretical studies on electronic structures and spectroscopic properties of a series of novel β-diketonate Os(II) complexes
|
Zhang, Jian-Po
|
|
2008
|
|
1-2 |
p. 31-42
|
artikel
|
| 88 |
Theoretical studies on the properties of uracil and its dimer upon thioketo substitution
|
Wang, Weihua
|
|
2008
|
|
1-2 |
p. 21-31
|
artikel
|
| 89 |
Theoretical studies on the reactions OH + CH3COCCl2X (X = F, Cl, Br)
|
Zhang, Hui
|
|
2008
|
|
1-2 |
p. 107-114
|
artikel
|
| 90 |
Theoretical study in gas phase of linear and nonlinear optical properties of the ortho-, meta- and para-nitrophenol isomers
|
Urdaneta, Johan
|
|
2009
|
|
1-2 |
p. 27-37
|
artikel
|
| 91 |
Theoretical study of the competitive decomposition and isomerization of 1-hexyl radical
|
Wang, Feng
|
|
2009
|
|
1-2 |
p. 87-98
|
artikel
|
| 92 |
Theoretical study of the reaction of ethynyl radical with acetonitrile
|
Sun, Jing-Yu
|
|
2008
|
|
1-2 |
p. 33-41
|
artikel
|
| 93 |
Theoretical study on the radical–radical reaction mechanism of CH2I + NO2
|
Jia, Xiu-Juan
|
|
2009
|
|
1-2 |
p. 49-56
|
artikel
|
| 94 |
Theoretical study on the reaction mechanism of CH2SH + NO2
|
Tang, Yi-Zhen
|
|
2008
|
|
1-2 |
p. 67-76
|
artikel
|
| 95 |
Theoretical study on the singlet and triplet potential energy surfaces of NH (X3Σ−) + HCNO reaction
|
Gao, Yang
|
|
2010
|
|
1-2 |
p. 81-94
|
artikel
|
| 96 |
Theoretical study on the structures, isomerization and stability of SiC4 isomers
|
Sun, Hao
|
|
2009
|
|
1-2 |
p. 15-25
|
artikel
|
| 97 |
Thermal [1,3] sigmatropic rearrangements of bicyclic and tricyclic vinylcyclobutanes: a gray zone between the concerted and stepwise extremes
|
Tao, Hai-Rong
|
|
2008
|
|
1-2 |
p. 91-101
|
artikel
|
| 98 |
Thermodynamics of the gas-phase reactions in chemical vapor deposition of silicon carbide with methyltrichlorosilane precursor
|
Deng, Juanli
|
|
2008
|
|
1-2 |
p. 1-22
|
artikel
|
| 99 |
The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR2 bond order single or higher?
|
Moncho, Salvador
|
|
2009
|
|
1-2 |
p. 75-84
|
artikel
|
| 100 |
The 65th birthday of Professor Santiago Olivella Nello
|
Anglada, Josep M.
|
|
2009
|
|
1-2 |
p. 1-2
|
artikel
|
| 101 |
The vibrational auto-adjusting perturbation theory
|
Matito, Eduard
|
|
2009
|
|
1-2 |
p. 41-49
|
artikel
|
| 102 |
Understanding on absorption and fluorescence electronic transitions of carbazole-based conducting polymers: TD-DFT approaches
|
Suramitr, Songwut
|
|
2009
|
|
1-2 |
p. 35-44
|
artikel
|
| 103 |
Uniform linear chains of group 11 atoms: do they have a bias towards a Peierls distortion?
|
Alemany, Pere
|
|
2009
|
|
1-2 |
p. 85-92
|
artikel
|
| 104 |
Wavepacket quantum dynamics
|
Balint-Kurti, Gabriel G.
|
|
2010
|
|
1-2 |
p. 1-17
|
artikel
|
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