| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite
|
Valenzano, L.
|
|
2007
|
|
5-6 |
p. 991-1000
|
artikel
|
| 2 |
A CASPT2//CASSCF study of the quartet excited state $$\tilde{a}^{4}A^{\prime\prime}$$ of the HCNN radical
|
Liu, Yang
|
|
2007
|
|
5-6 |
p. 915-922
|
artikel
|
| 3 |
Accurate computational thermochemistry from explicitly correlated coupled-cluster theory
|
Klopper, Wim
|
|
2010
|
|
5-6 |
p. 289-304
|
artikel
|
| 4 |
A computational multiscale strategy to the study of amorphous materials
|
Malavasi, G.
|
|
2007
|
|
5-6 |
p. 933-942
|
artikel
|
| 5 |
Activation enthalpies of pericyclic reactions: the performances of some recently proposed functionals
|
Tognetti, Vincent
|
|
2009
|
|
5-6 |
p. 257-264
|
artikel
|
| 6 |
A gate mechanism indicated in the selectivity filter of the potassium channel KscA
|
Kóňa, J.
|
|
2007
|
|
5-6 |
p. 1121-1129
|
artikel
|
| 7 |
An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules
|
Sparta, Manuel
|
|
2009
|
|
5-6 |
p. 413-429
|
artikel
|
| 8 |
Analytical Hartree–Fock gradients with respect to the cell parameter for systems periodic in three dimensions
|
Doll, K.
|
|
2004
|
|
5-6 |
p. 394-402
|
artikel
|
| 9 |
An integrated computational tool for the study of the optical properties of nanoscale devices: application to solar cells and molecular wires
|
De Angelis, Filippo
|
|
2006
|
|
5-6 |
p. 1093-1104
|
artikel
|
| 10 |
An investigation of the lowest reaction pathway of propene + BCl3 decomposition in chemical vapor deposition process
|
Jiang, Xiaoqiong
|
|
2010
|
|
5-6 |
p. 519-538
|
artikel
|
| 11 |
A parallelized integral-direct second-order Møller–Plesset perturbation theory method with a fragment molecular orbital scheme
|
Mochizuki, Yuji
|
|
2004
|
|
5-6 |
p. 442-452
|
artikel
|
| 12 |
Approximate formulas for the characteristics of interelectronic angle densities
|
Koga, Toshikatsu
|
|
2004
|
|
5-6 |
p. 431-434
|
artikel
|
| 13 |
A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI
|
Preat, Julien
|
|
2007
|
|
5-6 |
p. 463-468
|
artikel
|
| 14 |
A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI
|
Preat, Julien
|
|
|
|
5-6 |
p. 463-468
|
artikel
|
| 15 |
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase
|
Mennucci, Benedetta
|
|
2006
|
|
5-6 |
p. 1029-1039
|
artikel
|
| 16 |
A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr
|
Fleig, Timo
|
|
2007
|
|
5-6 |
p. 979
|
artikel
|
| 17 |
Are pterins able to modulate oxidative stress?
|
Martínez, Ana
|
|
2010
|
|
5-6 |
p. 485-492
|
artikel
|
| 18 |
Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine
|
Pollet, Rodolphe
|
|
2008
|
|
5-6 |
p. 307-312
|
artikel
|
| 19 |
A sum-over-state scheme of analysis of hyperpolarizabilities and its application to spiroconjugated molecular system
|
Panja, Nabamita
|
|
2009
|
|
5-6 |
p. 323-337
|
artikel
|
| 20 |
A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine
|
Alagona, Giuliano
|
|
2007
|
|
5-6 |
p. 793-803
|
artikel
|
| 21 |
A theoretical investigation of the regio- and stereoselectivities of the [3 + 2] cycloaddition reaction between ethyl vinyl ether and substituted α-alkoxynitrones
|
Houiene, Zahia
|
|
|
|
5-6 |
|
artikel
|
| 22 |
A theoretical investigation on the spectroscopic properties and photosensitizing capability of 5, 10, 15, 20-tetraphenylsapphyrin and 5, 10, 15, 20-tetraphenyl-26,28-diheterosapphyrins with two O, S, or Se Atoms
|
López, Ramón
|
|
2010
|
|
5-6 |
p. 475-484
|
artikel
|
| 23 |
A theoretical study of thermodynamics and kinetics of nitrosamines: a potential no carrier
|
Lai, Chin-Hung
|
|
2007
|
|
5-6 |
p. 453-462
|
artikel
|
| 24 |
A theoretical study of the thermodynamics and kinetics of small organosulfur compounds
|
Vandeputte, Aäron G.
|
|
2009
|
|
5-6 |
p. 391-412
|
artikel
|
| 25 |
Autocatalytic reaction on low-dimensional substrates
|
Agliari, E.
|
|
2007
|
|
5-6 |
p. 855-862
|
artikel
|
| 26 |
Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride
|
Casassa, Silvia
|
|
2006
|
|
5-6 |
p. 781-791
|
artikel
|
| 27 |
Bidimensionality of 8-atom clusters of Au: first principles study and comparison with Ag clusters
|
Botana, Jorge
|
|
2009
|
|
5-6 |
p. 297-304
|
artikel
|
| 28 |
Bifurcation of reaction pathways: the set of valley ridge inflection points of a simple three-dimensional potential energy surface
|
Quapp, Wolfgang
|
|
1998
|
|
5-6 |
p. 285-299
|
artikel
|
| 29 |
Calculations and assignments of endohedral helium-3 chemical shifts of open-cage fullerenes and higher fullerenes
|
Wang, Guan-Wu
|
|
2009
|
|
5-6 |
p. 375-381
|
artikel
|
| 30 |
Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer
|
Varandas, A. J. C.
|
|
2008
|
|
5-6 |
p. 511-521
|
artikel
|
| 31 |
Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion
|
Asher, James R.
|
|
2008
|
|
5-6 |
p. 477-487
|
artikel
|
| 32 |
Charge transport and luminescent properties of C6F5Cu(py) and their relationships with cuprophilic interactions: a density functional theory investigation
|
Yu, Fei
|
|
2010
|
|
5-6 |
p. 735-742
|
artikel
|
| 33 |
Chemical functionalization of pyridine-like and porphyrin-like nitrogen-doped carbon (CNx) nanotubes with transition metal (TM) atoms: a theoretical study
|
Shang, Yan
|
|
2010
|
|
5-6 |
p. 727-733
|
artikel
|
| 34 |
Chemical insight into electron density and wave functions: software developments and applications to crystals, molecular complexes and materials science
|
Bertini, Luca
|
|
2007
|
|
5-6 |
p. 847-884
|
artikel
|
| 35 |
Chemical reaction paths and calculus of variations
|
Quapp, Wolfgang
|
|
2008
|
|
5-6 |
p. 227-237
|
artikel
|
| 36 |
Chemistry at surfaces: from ab initio structures to quantum dynamics
|
Lanzani, Giorgio
|
|
2006
|
|
5-6 |
p. 805-825
|
artikel
|
| 37 |
Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review
|
Vittadini, Andrea
|
|
2006
|
|
5-6 |
p. 663-671
|
artikel
|
| 38 |
Cis–trans isomerization and spin multiplicity dependences on the static first hyperpolarizability for the two-alkali-metal-doped saddle[4]pyrrole compounds
|
Li, Zong-Jun
|
|
2009
|
|
5-6 |
p. 305-311
|
artikel
|
| 39 |
Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions
|
Khartabil, Hassan K.
|
|
2008
|
|
5-6 |
p. 321-326
|
artikel
|
| 40 |
Comparison of algorithms for conical intersection optimisation using semiempirical methods
|
Keal, Thomas W.
|
|
2007
|
|
5-6 |
p. 837-844
|
artikel
|
| 41 |
Complexes of ammonia with propane and cyclopropane: electrostatic guidelines for ab initio treatment
|
Gadre, Shridhar R.
|
|
1998
|
|
5-6 |
p. 300-306
|
artikel
|
| 42 |
Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences
|
Santoro, Fabrizio
|
|
2007
|
|
5-6 |
p. 1061-1072
|
artikel
|
| 43 |
Computational approaches to shed light on molecular mechanisms in biological processes
|
Moro, Giorgio
|
|
2006
|
|
5-6 |
p. 723-741
|
artikel
|
| 44 |
Computational NMR spectroscopy: reversing the information flow
|
Bagno, Alessandro
|
|
2006
|
|
5-6 |
p. 603-619
|
artikel
|
| 45 |
Computational study on the energies and structures of the [H, Si, N, C, S] isomers
|
Neil, Simon R. T.
|
|
2010
|
|
5-6 |
p. 661-669
|
artikel
|
| 46 |
Computation of large systems with an economic basis set: systems in excited states
|
Li, Q. S.
|
|
2007
|
|
5-6 |
p. 437-443
|
artikel
|
| 47 |
Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation
|
Abbaspour, Mohsen
|
|
2010
|
|
5-6 |
p. 573-585
|
artikel
|
| 48 |
Core-valence correlating basis sets for alkali and alkaline earth metal atoms
|
Noro, Takeshi
|
|
2008
|
|
5-6 |
p. 289-295
|
artikel
|
| 49 |
Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)
|
Enevoldsen, Thomas
|
|
1998
|
|
5-6 |
p. 275-284
|
artikel
|
| 50 |
Current–voltage curves for molecular junctions: the issue of the basis set for the metal contacts
|
Bauschlicher, Charles W.
|
|
2007
|
|
5-6 |
p. 429-435
|
artikel
|
| 51 |
Density functional study on rare gas-noble metal closed-shell interaction in XeMX (M = Au, Ag, Cu; X = F, Cl, Br) systems
|
Fang, Hua
|
|
2009
|
|
5-6 |
p. 443-453
|
artikel
|
| 52 |
Description of functional groups by means of domain-restricted reduced density matrices
|
Alcoba, Diego R.
|
|
2007
|
|
5-6 |
p. 827-835
|
artikel
|
| 53 |
Direct and exchange contributions to inner and outer radii in many-electron atoms
|
Koga, Toshikatsu
|
|
2007
|
|
5-6 |
p. 931-935
|
artikel
|
| 54 |
DNA bindings of a novel anticancer drug, trans-[PtCl2(isopropylamine)(3-picoline)], and kinetic competition of purine bases with protein residues in the bifunctional substitutions: a theoretical DFT study
|
Gao, Yan
|
|
2009
|
|
5-6 |
p. 455-468
|
artikel
|
| 55 |
Docking and molecular dynamics studies on the stereoselectivity in the enzymatic synthesis of carbohydrates
|
Brás, Natércia F.
|
|
2009
|
|
5-6 |
p. 283-296
|
artikel
|
| 56 |
Dyall K G, Fægri K, Jr.: Introduction to Relativistic Quantum Chemistry
|
Cramer, Christopher J.
|
|
2007
|
|
5-6 |
p. 523-524
|
artikel
|
| 57 |
Effect of one ligand substitution on charge transfer and optical properties in mer-Alq3: a theoretical study
|
Irfan, Ahmad
|
|
2009
|
|
5-6 |
p. 339-344
|
artikel
|
| 58 |
Electronic structure and optical properties of chelating heteroatomic conjugated molecules: a SAC-CI study
|
Lu, Yun-Peng
|
|
2009
|
|
5-6 |
p. 395-408
|
artikel
|
| 59 |
Electronic structures and spectroscopic properties of promising highly efficient red phosphorescent Os(II)(LR)2(PH3)2 complexes: a theoretical exploration
|
Zhang, Jian-Po
|
|
2010
|
|
5-6 |
p. 467-474
|
artikel
|
| 60 |
Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs
|
Kohout, M.
|
|
2007
|
|
5-6 |
p. 413-420
|
artikel
|
| 61 |
Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs
|
Kohout, Miroslav
|
|
2004
|
|
5-6 |
p. 453-459
|
artikel
|
| 62 |
Electron-transfer in molecular functional materials
|
Painelli, Anna
|
|
2006
|
|
5-6 |
p. 915-931
|
artikel
|
| 63 |
Electron transfer rates and Franck–Condon factors: an application to the early electron transfer steps in photosynthetic reaction centers
|
Borrelli, Raffaele
|
|
2006
|
|
5-6 |
p. 957-967
|
artikel
|
| 64 |
Encapsulated spin function for periodic lattices
|
Pétuaud-Létang, F.
|
|
1998
|
|
5-6 |
p. 314-323
|
artikel
|
| 65 |
Excited electronic and ionized states of the nitramide molecule, H2NNO2, studied by the symmetry-adapted-cluster configuration interaction method
|
Borges, Itamar
|
|
2008
|
|
5-6 |
p. 239-246
|
artikel
|
| 66 |
Excited state dynamics with the direct trajectory surface hopping method: azobenzene and its derivatives as a case study
|
Granucci, Giovanni
|
|
2006
|
|
5-6 |
p. 1131-1143
|
artikel
|
| 67 |
Excited state properties of sizable molecules in solution: from structure to reactivity
|
Santoro, Fabrizio
|
|
2006
|
|
5-6 |
p. 1073-1084
|
artikel
|
| 68 |
Extremely localized molecular orbitals: theory and applications
|
Sironi, Maurizio
|
|
2006
|
|
5-6 |
p. 685-698
|
artikel
|
| 69 |
Factors influencing the binding of a potassium cation to a polyethylene glycol type podand in liquid–liquid extraction—a molecular dynamics study
|
Valente, Mário
|
|
2010
|
|
5-6 |
p. 681-687
|
artikel
|
| 70 |
Few-body quantum and many-body classical hyperspherical approaches to reactions and to cluster dynamics
|
Lombardi, A.
|
|
2006
|
|
5-6 |
p. 709-721
|
artikel
|
| 71 |
First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites
|
Longo, Valéria M.
|
|
2009
|
|
5-6 |
p. 385-394
|
artikel
|
| 72 |
Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond
|
Zhang, Yan
|
|
2009
|
|
5-6 |
p. 315-322
|
artikel
|
| 73 |
Fluorene-based oligomers as red light-emitting materials: a density functional theory study
|
Ren, Xue-Feng
|
|
2010
|
|
5-6 |
p. 305-314
|
artikel
|
| 74 |
Fluorinated derivatives of mer-Alq3: energy decomposition analysis, optical properties, and charge transfer study
|
Irfan, Ahmad
|
|
2009
|
|
5-6 |
p. 275-281
|
artikel
|
| 75 |
Fragment interaction analysis based on local MP2
|
Ishikawa, Takeshi
|
|
2007
|
|
5-6 |
p. 937-945
|
artikel
|
| 76 |
Gas-phase enthalpies of formation, acidities, and strain energies of the [m, n]polyprismanes (m ≥ 2; n = 3–8; m × n ≤ 16): a CBS-Q//B3, G4MP2, and G4 theoretical study
|
Rayne, Sierra
|
|
2010
|
|
5-6 |
p. 697-709
|
artikel
|
| 77 |
Gaussian grid: a computational chemistry experiment over a web service-oriented grid
|
Sanna, N.
|
|
2006
|
|
5-6 |
p. 1145-1152
|
artikel
|
| 78 |
Geometry prediction of hafnocenes by quantum chemical methods
|
Karttunen, Virve A.
|
|
2007
|
|
5-6 |
p. 899-913
|
artikel
|
| 79 |
Harmonic averaging of smooth permittivity functions in finite-difference Poisson–Boltzmann Electrostatics
|
Kottmann, Stephen T.
|
|
2007
|
|
5-6 |
p. 421-427
|
artikel
|
| 80 |
High level ab initio and density functional theory study of bond selective dissociation of CH3SH and CH3CH2SH radical cations
|
Jursic, Branko S.
|
|
1998
|
|
5-6 |
p. 329-332
|
artikel
|
| 81 |
How do phosphoramides compete with phosphine oxides in lanthanide complexation? Structural, electronic and energy aspects at ab initio and DFT levels
|
Gholivand, Khodayar
|
|
2010
|
|
5-6 |
p. 539-550
|
artikel
|
| 82 |
Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations
|
Woo, Tom K.
|
|
1998
|
|
5-6 |
p. 307-313
|
artikel
|
| 83 |
Improving numerical integration through basis set expansion
|
McCormack, Dew A.
|
|
2004
|
|
5-6 |
p. 410-418
|
artikel
|
| 84 |
Informatics and magnetic behavior of [Fe6S6]3+ superclusters
|
Czerwiñski, M.
|
|
2009
|
|
5-6 |
p. 513-520
|
artikel
|
| 85 |
Interaction of NH$$({X}^{3}{\Sigma}^{-})$$ with Rb and Cs atoms: similarities and differences from an highly correlated ab initio study
|
Tacconi, Mario
|
|
2007
|
|
5-6 |
p. 649-662
|
artikel
|
| 86 |
Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state
|
Aschi, Massimiliano
|
|
2008
|
|
5-6 |
p. 469-476
|
artikel
|
| 87 |
Invariance of multipole polarisabilities of nuclear magnetic shielding within the approach of continuous transformation of the origin of the current density
|
Lazzeretti, P.
|
|
2007
|
|
5-6 |
p. 863-868
|
artikel
|
| 88 |
Investigation of electric-field-gradient-induced birefringence in H2 and D2
|
Buckingham, A. D.
|
|
2007
|
|
5-6 |
p. 979
|
artikel
|
| 89 |
Investigation of electric-field-gradient-induced birefringence in H2 and D2
|
Buckingham, A. D.
|
|
2007
|
|
5-6 |
p. 969-977
|
artikel
|
| 90 |
Is high electric field capable of selectively inducing a covalent-like bond between polar and non-polar molecular species?
|
Rai, Dhurba
|
|
2009
|
|
5-6 |
p. 501-511
|
artikel
|
| 91 |
Light driven molecular switches: exploring and tuning their photophysical and photochemical properties
|
Altoè, Piero
|
|
2006
|
|
5-6 |
p. 1041-1059
|
artikel
|
| 92 |
Local hardness: a critical account
|
Chattaraj, Pratim K.
|
|
2007
|
|
5-6 |
p. 923-930
|
artikel
|
| 93 |
Locating seam minima for macromolecular systems
|
Madsen, Søren
|
|
2009
|
|
5-6 |
p. 477-485
|
artikel
|
| 94 |
Magnetotropicity of five-membered heterocyclic molecules
|
Pelloni, Stefano
|
|
2006
|
|
5-6 |
p. 903-913
|
artikel
|
| 95 |
Mechanism of oxygen reduction reaction on Ni/CNTs and Ni/X-CNTs (X=B, N, O) catalysts: a theoretical study
|
Zhu, Haiding
|
|
|
|
5-6 |
|
artikel
|
| 96 |
Metal induced molecular nano-extraction
|
Leon, Aned de
|
|
2008
|
|
5-6 |
p. 247-255
|
artikel
|
| 97 |
Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states
|
Piecuch, P.
|
|
2004
|
|
5-6 |
p. 349-393
|
artikel
|
| 98 |
Modulation of the work function of silicon nanowire by chemical surface passivation: a DFT study
|
Ng, Man-Fai
|
|
2010
|
|
5-6 |
p. 689-695
|
artikel
|
| 99 |
Molecular dynamics simulation study of friction and diffusion of a tracer in a Lennard–Jones solvent
|
Lee, Song Hi
|
|
2010
|
|
5-6 |
p. 613-619
|
artikel
|
| 100 |
Molecular dynamics study of formamidine decomposition in gas and solution phases via free energy curves from ab initio interaction potentials
|
Arroyo, S. Tolosa
|
|
2010
|
|
5-6 |
p. 671-679
|
artikel
|
| 101 |
Molecular properties and stacking of 1-substituted hexaalkoxy triphenylenes
|
Muccioli, Luca
|
|
|
|
5-6 |
p. 1085-1092
|
artikel
|
| 102 |
Molecular properties and stacking of 1-substituted hexaalkoxy triphenylenes
|
Muccioli, Luca
|
|
2006
|
|
5-6 |
p. 1085-1092
|
artikel
|
| 103 |
Multicenter bonding and the structure of electron-rich molecules. Model of three-center four-electron bonding reconsidered
|
Ponec, Robert
|
|
2004
|
|
5-6 |
p. 419-430
|
artikel
|
| 104 |
Multireference perturbation CI III. Fast evaluation of the one-particle density matrix
|
Angeli, Celestino
|
|
1998
|
|
5-6 |
p. 324-328
|
artikel
|
| 105 |
Narcissistic reaction pathways: an example of Maxwell’s theorem of geometrical optics applied to the intrinsic reaction coordinate model
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Llunell, Miquel
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2008
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5-6 |
p. 279-288
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artikel
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| 106 |
New perspectives in multireference perturbation theory: the n-electron valence state approach
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Angeli, Celestino
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2006
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5-6 |
p. 743-754
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artikel
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| 107 |
Non-stationary states in chemistry
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Lami, Alessandro
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2007
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5-6 |
p. 755-764
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artikel
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| 108 |
Note on the electron–electron counterbalance hole
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Koga, Toshikatsu
|
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2010
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5-6 |
p. 383-385
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artikel
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| 109 |
Numerical solution methods for large, difficult kinetic master equations
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Frankcombe, Terry J.
|
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2009
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5-6 |
p. 303-317
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artikel
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| 110 |
On finite basis set implementation of the exchange-only optimized effective potential method
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Glushkov, Vitaly N.
|
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2009
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5-6 |
p. 365-376
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artikel
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| 111 |
On the automatic restricted-step rational-function-optimization method
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Besalú, Emili
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1998
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5-6 |
p. 265-274
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artikel
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| 112 |
On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion
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Wåhlin, Pernilla
|
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2009
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5-6 |
p. 377-384
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artikel
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| 113 |
On the enthalpy of formation of thiophene
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Denis, Pablo A.
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2010
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5-6 |
p. 621-626
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artikel
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| 114 |
On the mechanism of the OH initiated oxidation of acetylene in the presence of O2 and NOx
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Galano, Annia
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2008
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5-6 |
p. 219-225
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artikel
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| 115 |
Overcoming systematic DFT errors for hydrocarbon reaction energies
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Steinmann, Stephan N.
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2010
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5-6 |
p. 429-442
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artikel
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| 116 |
Perfluorinated exohedral potassium-metallofullerene K···CnFn (n = 20 or 60): partial interior and surface excess electron state
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Wang, Yin-Feng
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2010
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5-6 |
p. 641-650
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artikel
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| 117 |
Phenomenological description of the transition state, and the bond breaking and bond forming processes of selected elementary chemical reactions: an information-theoretic study
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Esquivel, Rodolfo O.
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2009
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5-6 |
p. 445-460
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artikel
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| 118 |
Problems in molecular dynamics of condensed phases
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Schettino, Vincenzo
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2006
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5-6 |
p. 1105-1120
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artikel
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| 119 |
Quantum chemical study of redox-switchable second-order optical nonlinearity in Keggin-type organoimido derivative [PW11O39(ReNC6H5)]n− (n = 2–4)
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Guan, W.
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2009
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5-6 |
p. 265-273
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artikel
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| 120 |
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements
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Moritz, Anna
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2007
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5-6 |
p. 845-854
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artikel
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| 121 |
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements
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Moritz, Anna
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5-6 |
p. 845-854
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artikel
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| 122 |
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for pentavalent and hexavalent actinide elements
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Moritz, Anna
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2008
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5-6 |
p. 297-306
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artikel
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| 123 |
Reaction force analyses of nitro-aci tautomerizations of trinitromethane, the elusive trinitromethanol, picric acid and 2,4-dinitro-1H-imidazole
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Murray, Jane S.
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2009
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5-6 |
p. 355-363
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artikel
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| 124 |
Recent advances in molecular photoionization by density functional theory based approaches
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Stener, M.
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2006
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5-6 |
p. 943-956
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artikel
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| 125 |
Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals
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Baranowska, Angelika
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2007
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5-6 |
p. 959-972
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artikel
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| 126 |
Regioselectivity preference of testosterone hydroxylation by cytochrome P450 3A4
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Zhang, Yan
|
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2008
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5-6 |
p. 313-319
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artikel
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| 127 |
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf–Hg
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Dyall, Kenneth G.
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2004
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5-6 |
p. 403-409
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artikel
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| 128 |
Rigid, strained, and flexible: a DFT study of a backbone-affected monohydride formation of salen and salan complexes
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Purgel, Mihály
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5-6 |
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artikel
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| 129 |
Rotational symmetry of the molecular potential energy in the Cartesian coordinates
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Grochowski, Paweł
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2008
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5-6 |
p. 257-266
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artikel
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| 130 |
Short- and long-range behavior of the inner and outer densities
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Koga, Toshikatsu
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2008
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5-6 |
p. 267-270
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artikel
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| 131 |
Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin
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Amadei, Andrea
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2007
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5-6 |
p. 637-647
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artikel
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| 132 |
Stochastic modelling of roto-translational motion of dyes in micellar environment
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Frezzato, Diego
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2006
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5-6 |
p. 1017-1027
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artikel
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| 133 |
Stochastic theory of direct simulation Monte Carlo method
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Karabulut, Hasan
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2009
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5-6 |
p. 227-243
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artikel
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| 134 |
Structural and electronic structure differences due to the O–H···O and O–H···S bond formation in selected benzamide derivatives: a first-principles molecular dynamics study
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Jezierska, Aneta
|
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2009
|
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5-6 |
p. 319-330
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artikel
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| 135 |
Structural and new spectroscopic properties of neutral $$[\hbox{M(dmit)}_{\bf 2}] (\hbox{dmit} = \hbox{C}_{\bf 3} \hbox{S}_{\bf 5}^{\bf 2-}$$, 1,3-dithiole-2-thione-4,5-dithiolate) and $$[\hbox{M}(\hbox{H}_{\bf 2}\hbox{timdt})_{\bf 2}](\hbox{H}_{\bf 2}\hbox{timdt} = \hbox{H}_{\bf 2} \hbox{C}_{\bf 3} \hbox{N}_{\bf 2} \hbox{S}_{\bf 3}^{\bf 1-}$$, monoanion of imidazolidine-2,4,5-trithione) complexes within the density functional approach
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Romaniello, Pina
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2006
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5-6 |
p. 621-635
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artikel
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| 136 |
Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations
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Amovilli, Claudio
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2006
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5-6 |
p. 885-901
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artikel
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| 137 |
Structure and stability of Al–Fe–Zr–Ce cluster: density functional study
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Ouyang, Yifang
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2010
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5-6 |
p. 651-659
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artikel
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| 138 |
Structure and stability of AuXenZ (n = 1–3, Z = −1, 0, +1) clusters
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Xinying, Li
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2009
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5-6 |
p. 469-475
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artikel
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| 139 |
Structure, stability and electronic property of the gold-doped germanium clusters: AuGen (n = 2–13)
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Li, Xiao-Jun
|
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2009
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5-6 |
p. 345-354
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artikel
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| 140 |
Study of hydrogen-bonded clusters of 2-methoxyphenol–water
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Jalili, Seifollah
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2007
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5-6 |
p. 947-957
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artikel
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| 141 |
Study of water clusters in the n = 2–34 size regime, based on the ABEEM/MM model
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Qian, Ping
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2009
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5-6 |
p. 487-500
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artikel
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| 142 |
Study on structures and electron affinities of small potassium–silicon clusters SinK (n = 2–8) and their anions with Gaussian-3 theory
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Hao, Dong-Sheng
|
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2009
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5-6 |
p. 431-437
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artikel
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| 143 |
Subshell-pair interelectronic angles of atoms in momentum space
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Matsuyama, Hisashi
|
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2004
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5-6 |
p. 435-441
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artikel
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| 144 |
Substituent effects in the tuning of excited-state intramolecular proton transfer and optical properties of the derivatives of 2-(2-hydroxyphenyl)-5-phenyl-1,3,4-oxadiazole
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Jin, Ruifa
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2009
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5-6 |
p. 331-338
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artikel
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| 145 |
TDDFT study of absorption spectrum of ketocyanine dye complexes with metal ions: explicit solvent model
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Eilmes, Andrzej
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2010
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5-6 |
p. 743-750
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artikel
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| 146 |
The 1-D hindered rotor approximation
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Pfaendtner, Jim
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2007
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5-6 |
p. 881-898
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artikel
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| 147 |
The effects of the introduction of Al atom into monoclinic BiVO4: a theoretical prediction
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Yao, Shanshan
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2010
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5-6 |
p. 751-757
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artikel
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| 148 |
The interconversion mechanism between TcO3+ and TcO2+ core of 99mTc labeled amine-oxime (AO) complexes
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Jia, Hong-Mei
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2008
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5-6 |
p. 271-278
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artikel
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| 149 |
The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules
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Sala, Fabio Della
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2006
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5-6 |
p. 981-989
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artikel
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| 150 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals
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Zhao, Yan
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2008
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5-6 |
p. 525
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artikel
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| 151 |
The optimum contraction of basis sets for calculating spin–spin coupling constants
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Jensen, Frank
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2009
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5-6 |
p. 371-382
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artikel
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| 152 |
Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions
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Estarellas, Carolina
|
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2009
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5-6 |
p. 325-332
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artikel
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| 153 |
Theoretical analysis on yellow emission of gallium nitride with vacancy defects or impurities
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Hu, Xiao-Lin
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2009
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5-6 |
p. 521-525
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artikel
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| 154 |
Theoretical and computational chemistry in Italy: an overview
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Barone, Vincenzo
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2006
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5-6 |
p. 599-602
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artikel
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| 155 |
Theoretical basis for the correlation between energetic, magnetic, and electron density criteria of aromaticity: definition of molecular circuit electric conductance
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Mandado, Marcos
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2009
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5-6 |
p. 339-349
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artikel
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| 156 |
Theoretical conformational study of six-membered cyclic allyl epoxides
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Crotti, Paolo
|
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2009
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5-6 |
p. 245-256
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artikel
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| 157 |
Theoretical consideration of the anomalous temperature dependence of the surface tension of pure liquid gallium
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Ayyad, Ahmed
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2010
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5-6 |
p. 443-448
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artikel
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| 158 |
Theoretical design of blue emitting materials based on symmetric and asymmetric spirosilabifluorene derivatives
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Sun, Miao
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2008
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5-6 |
p. 489-500
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artikel
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| 159 |
Theoretical design study on photophysical property of the B–N derivatives for OLED applications
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Zou, Lu-Yi
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2009
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5-6 |
p. 361-369
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artikel
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| 160 |
Theoretical investigation into charge mobility in 4,4′-bis(1-naphthylphenylamino)biphenyl
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Gao, Hongze
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2010
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5-6 |
p. 759-763
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artikel
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| 161 |
Theoretical investigation of the decomposition mechanisms of N-(2-chloroethyl)-N-nitrosourea
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Lv, Chun-Lin
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2007
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5-6 |
p. 973-978
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artikel
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| 162 |
Theoretical investigations of the charge transfer properties of anthracene derivatives
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Irfan, Ahmad
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2010
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5-6 |
p. 587-594
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artikel
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| 163 |
Theoretical mechanistic studies on oxidation reactions of some saturated and unsaturated organic molecules
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Ghigo, G.
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2006
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5-6 |
p. 699-707
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artikel
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| 164 |
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach
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Brancato, Giuseppe
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2007
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5-6 |
p. 1001-1015
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artikel
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| 165 |
Theoretical modeling of the benzoic acid adsorption on the GaAs (001)-β2(2 × 4) oxidized surface
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Iozzi, Maria Francesca
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2007
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5-6 |
p. 673-683
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artikel
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| 166 |
Theoretical studies of the reactions of Cl atoms with CF3CH2OCHnF(3−n) (n = 1, 2, 3)
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Zhang, Hui
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2010
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5-6 |
p. 551-560
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artikel
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| 167 |
Theoretical studies on the hydration of formic acid by ab initio and ABEEMσπ fluctuating charge model
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Chen, Shu-Ling
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2010
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5-6 |
p. 627-639
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artikel
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| 168 |
Theoretical studies on the reaction of pentafulvenone with water in gas phase and aqueous solvent
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Liu, Y.
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2007
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5-6 |
p. 869-879
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artikel
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| 169 |
Theoretical studies on the reactions of acetone with chlorine atom and methyl radical
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Zhang, Hui
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2007
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5-6 |
p. 445-451
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artikel
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| 170 |
Theoretical study of challenging properties of intramolecularly π-stacked oligo(dibenzofulvene) organic molecular semiconductors
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Sancho-García, J. C.
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2010
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5-6 |
p. 605-612
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artikel
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| 171 |
Theoretical study of proton-catalyzed hydrolytic deamination mechanism of adenine
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Wang, Huanjie
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2010
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5-6 |
p. 561-571
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artikel
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| 172 |
Theoretical study of spin–orbit coupling and kinetics in spin-forbidden reaction between Ta(NH2)3 and N2O
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Lv, Ling Ling
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2010
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5-6 |
p. 507-517
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artikel
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| 173 |
Theoretical study of the excited-state intramolecular proton transfer and rotamerism in 2,5-bis(2-hydroxyphenyl)-1,3,4-oxadiazole
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Jin, Ruifa
|
|
2009
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|
5-6 |
p. 351-360
|
artikel
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| 174 |
Theoretical study of the potential energy surface for CH3 and CH4 losses from ethyltoluenes
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Garifzianova, Guzel G.
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2009
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5-6 |
p. 439-444
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artikel
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| 175 |
Theoretical study on the chemical fate of adducts formed through free radical addition reactions to carotenoids
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Martínez, Ana
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2010
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5-6 |
p. 595-603
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artikel
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| 176 |
Theoretical study on the ion–molecule reaction of HCN+ with NH3
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Li, Yan
|
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2009
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5-6 |
p. 409-420
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artikel
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| 177 |
Theoretical study on the mechanism of C2Cl3 + NO2 reaction
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Li, Yan
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2009
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5-6 |
p. 431-441
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artikel
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| 178 |
Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene
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Wu, Xiao-Peng
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2010
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5-6 |
p. 493-506
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artikel
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| 179 |
Theoretical study on the structures, isomerization and stability of SiC3H isomers
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Sun, Hao
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2008
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5-6 |
p. 501-509
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artikel
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| 180 |
Theory of oxides surfaces, interfaces and supported nano-clusters
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Cinquini, Fabrizio
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2006
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5-6 |
p. 827-845
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| 181 |
The physical chemistry of [M(H2O)4(NO3)2] (M = Mn2+, Co2+, Ni2+, Cu2+, Zn2+) complexes: computational studies of their structure, energetics and the topological properties of the electron density
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Varadwaj, Pradeep R.
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2010
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5-6 |
p. 711-725
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| 182 |
Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control
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Zazza, Costantino
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2009
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5-6 |
p. 383-390
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artikel
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| 183 |
The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes
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Leopoldini, Monica
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2007
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5-6 |
p. 765-779
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| 184 |
Toward a transferable parametrization for carbon in a periodic semi-empirical molecular orbital scheme
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De Maria, L.
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p. 333-338
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| 185 |
Transition metal oxide clusters with character of oxygen-centered radical: a DFT study
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Zhao, Yan-Xia
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2010
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5-6 |
p. 449-465
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artikel
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| 186 |
Vibrational contributions to static linear and nonlinear optical coefficients: from two-level to two-band systems
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Chou, Chia-Chun
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2009
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5-6 |
p. 313-324
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| 187 |
Zwitterionic structures of strained cis-pyramidalized disilenes: fact or artifact
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Glasovac, Zoran
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2009
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5-6 |
p. 421-430
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