| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations with effective core potentials on trivalent lanthanide–terpyridine complexes
|
Rabbe, C.
|
|
2000
|
|
3-4 |
p. 280-283
|
artikel
|
| 2 |
Ab initio excited states calculations of Kr3+, probing semi-empirical modelling
|
Milko, Petr
|
|
2009
|
|
3-4 |
p. 169-178
|
artikel
|
| 3 |
Ab initio study of tautomerism and hydrogen bonding of β-carbonylamine in the gas phase and in water solution
|
Buemi, Giuseppe
|
|
2000
|
|
3-4 |
p. 226-234
|
artikel
|
| 4 |
A density functional theory study of the chemoselectivity and regioselectivity of the domino cycloaddition reactions of nitroalkenes with substituted alkenes
|
Domingo, Luis R.
|
|
2000
|
|
3-4 |
p. 240-246
|
artikel
|
| 5 |
A first principles study of Pd deposition on the TiO2(1 1 0) surface
|
Sanz, Javier Fdez.
|
|
2000
|
|
3-4 |
p. 317-322
|
artikel
|
| 6 |
A fundamental connection between symmetry and spatial localization properties of basis sets
|
Zicovich-Wilson, Claudio M.
|
|
2009
|
|
3-4 |
p. 165-175
|
artikel
|
| 7 |
A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI
|
Pisani, Cesare
|
|
2009
|
|
3-4 |
p. 327-335
|
artikel
|
| 8 |
A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex
|
Vancoillie, Steven
|
|
2009
|
|
3-4 |
p. 251-259
|
artikel
|
| 9 |
A multi-reference coupled-cluster study on the potential energy surface of N2 including ground and excited states: spin projections and wavefunction overlaps
|
Hanrath, Michael
|
|
2008
|
|
3-4 |
p. 197-206
|
artikel
|
| 10 |
A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine
|
Angeli, Celestino
|
|
2009
|
|
3-4 |
p. 287-298
|
artikel
|
| 11 |
An ab initio multireference doubles excitation configuration interaction study of low-lying electronic states of Cd2 using Slater-type orbitals
|
García de la Vega, José M.
|
|
2000
|
|
3-4 |
p. 189-194
|
artikel
|
| 12 |
Analysis of biomolecular chaos in aqueous solution
|
Villani, Vincenzo
|
|
2000
|
|
3-4 |
p. 290-295
|
artikel
|
| 13 |
Analysis of the stability of finite subspaces in density functional theory
|
Pino, Ramiro
|
|
2009
|
|
3-4 |
p. 189-196
|
artikel
|
| 14 |
A new century of theoretical chemistry
|
Cramer, C.J.
|
|
2000
|
|
3-4 |
p. 167
|
artikel
|
| 15 |
A new method for modelling spectator chemical groups in ab initio calculations: effective group potentials
|
Alary, Fabienne
|
|
2000
|
|
3-4 |
p. 174-178
|
artikel
|
| 16 |
An exponential multi-reference wavefunction ansatz: connectivity analysis and application to N2
|
Hanrath, Michael
|
|
2008
|
|
3-4 |
p. 187-195
|
artikel
|
| 17 |
An overview of the electronic structure in trigonal bipyramidal clusters of main elements or mixed with transition metals
|
Mealli, Carlo
|
|
2009
|
|
3-4 |
p. 365-373
|
artikel
|
| 18 |
A numerical method for computing dispersion constants
|
Bendazzoli, Gian Luigi
|
|
2009
|
|
3-4 |
p. 265-272
|
artikel
|
| 19 |
A Perspective on “Volume and heat of hydration of ions”
|
Pettitt, B. M.
|
|
2000
|
|
3-4 |
p. 171-172
|
artikel
|
| 20 |
A potential energy surface survey of OB6: global minima and isomerization stability
|
Shao, Chang-bin
|
|
2009
|
|
3-4 |
p. 161-167
|
artikel
|
| 21 |
Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in photoelectron spectra
|
Pitarch-Ruiz, J.
|
|
2000
|
|
3-4 |
p. 252-256
|
artikel
|
| 22 |
A quantum mechanics study on the reaction mechanism of chalcone formation from p-coumaroyl-CoA and malonyl-CoA catalyzed by chalcone synthase
|
Li, Dai-lin
|
|
2008
|
|
3-4 |
p. 157-166
|
artikel
|
| 23 |
A systematic density functional and wavefunction-based study on dicarboxyl dianions −O2C–R–CO2− with R = C2, C2X2, C2X4, and C6X4 (X = H, F)
|
Tonner, Ralf
|
|
2009
|
|
3-4 |
p. 129-138
|
artikel
|
| 24 |
A theoretical study about the structural, electronic and spectroscopic properties of the ground and singlet excited states of curcuminoidic core
|
Benassi, Enrico
|
|
2009
|
|
3-4 |
p. 235-250
|
artikel
|
| 25 |
A theoretical study of diborenes HLB=BLH for L=CO, NH3, OH2, PH3, SH2, ClH: structures, energies, and spin–spin coupling constants
|
Alkorta, Ibon
|
|
2009
|
|
3-4 |
p. 187-195
|
artikel
|
| 26 |
A theoretical study of the hydration of Rb+ by Monte Carlo simulations with refined ab initio-based model potentials
|
San-Román, María Luisa
|
|
2009
|
|
3-4 |
p. 197-211
|
artikel
|
| 27 |
A theoretical study of the solvent effect on Diels-Alder reaction in room temperature ionic liquids using a supermolecular approach
|
Bini, Riccardo
|
|
2009
|
|
3-4 |
p. 347-352
|
artikel
|
| 28 |
A theoretical study on photodissociation of the A state of the H2S+ ion
|
Chang, Hai-Bo
|
|
2008
|
|
3-4 |
p. 189-196
|
artikel
|
| 29 |
A three-point method for evaluations of AMBER force field parameters: an application to copper-based artificial nucleases
|
Zhu, Yanyan
|
|
2009
|
|
3-4 |
p. 167-178
|
artikel
|
| 30 |
A variational density matrix approach with nonlocal effective potential
|
Colle, Renato
|
|
2009
|
|
3-4 |
p. 183-187
|
artikel
|
| 31 |
Avoided crossings in metal (M)–gas (X) reactions (M = Hg, and X = SiH4, GeH4)
|
Novaro, Octavio Augusto
|
|
2009
|
|
3-4 |
p. 109-116
|
artikel
|
| 32 |
Azido-, hydroxo-, and oxo-bridged copper(II) dimers: spin population analysis within broken-symmetry, density functional methods
|
Blanchet-Boiteux, Catherine
|
|
2000
|
|
3-4 |
p. 257-264
|
artikel
|
| 33 |
Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A
|
Montenegro, Manuel
|
|
2009
|
|
3-4 |
p. 197-215
|
artikel
|
| 34 |
Cavity and reaction field: “robust” concepts. Perspective on “Electric moments of molecules in liquids”
|
Tomasi, Jacopo
|
|
2000
|
|
3-4 |
p. 196-199
|
artikel
|
| 35 |
Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory
|
Márquez, Antonio M.
|
|
2009
|
|
3-4 |
p. 265-273
|
artikel
|
| 36 |
ChelpG and QTAIM atomic charge and dipole models for the infrared fundamental intensities of the fluorochloromethanes
|
Gomes, Thiago C. F.
|
|
2008
|
|
3-4 |
p. 173-179
|
artikel
|
| 37 |
Chemical building blocks in quantum chemical calculations. Perspective on “The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices”
|
Ángyán, János G.
|
|
2000
|
|
3-4 |
p. 238-241
|
artikel
|
| 38 |
Chemical reactivity of second-row transition metal clusters from Hückel-type calculations
|
Berthier, Gaston
|
|
2009
|
|
3-4 |
p. 311-316
|
artikel
|
| 39 |
Circular dichroism of some high-symmetry chiral molecules: B3LYP and SAOP calculations
|
Trindle, Carl
|
|
2008
|
|
3-4 |
p. 145-155
|
artikel
|
| 40 |
Combinatorics of angular momentum recoupling theory: spin networks, their asymptotics and applications
|
Aquilanti, Vincenzo
|
|
2009
|
|
3-4 |
p. 237-247
|
artikel
|
| 41 |
Computational study of the ground state properties of iodine and polyiodide ions
|
Asaduzzaman, Abu Md
|
|
2008
|
|
3-4 |
p. 119-125
|
artikel
|
| 42 |
Configuration interaction benchmark for Be ground state
|
Bunge, Carlos F.
|
|
2009
|
|
3-4 |
p. 139-150
|
artikel
|
| 43 |
Density functional study of the influence of C5 cytosine substitution in base pairs with guanine
|
Moser, Adam
|
|
2008
|
|
3-4 |
p. 179-188
|
artikel
|
| 44 |
DFT and ab initio study on the reaction mechanism of CH2SH + O2
|
Tang, Yi-Zhen
|
|
2008
|
|
3-4 |
p. 201-207
|
artikel
|
| 45 |
DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine
|
Zhu, Weihua
|
|
2009
|
|
3-4 |
p. 179-186
|
artikel
|
| 46 |
Effective modeling of intrinsic and environmental effects on the structure and electron plaramagnetic resonance parameters of nitroxides by an integrated quantum mechanical/molecular mechanics/polarizable continuum model approach
|
Improta, R.
|
|
2000
|
|
3-4 |
p. 273-279
|
artikel
|
| 47 |
Electric response properties of a confined gas of independent particles acted upon by a direct current electric field
|
Arrighini, G. P.
|
|
2000
|
|
3-4 |
p. 327-330
|
artikel
|
| 48 |
Electron localizability and polarizability in tight-binding graphene nanostructures
|
Evangelisti, Stefano
|
|
2009
|
|
3-4 |
p. 257-263
|
artikel
|
| 49 |
End-substitution effect on the geometry and electronic structure of oligoheterocyclics
|
Zhang, Gui-Ling
|
|
2008
|
|
3-4 |
p. 109-122
|
artikel
|
| 50 |
Energetic of molecular interface at metal-organic heterojunction: the case of thiophenethiolate chemisorbed on Au(111)
|
Buonocore, Francesco
|
|
2009
|
|
3-4 |
p. 217-223
|
artikel
|
| 51 |
Evolution of class C β-lactamases: factors influencing their hydrolysis and recognition mechanisms
|
Fenollar-Ferrer, Cristina
|
|
2008
|
|
3-4 |
p. 209-218
|
artikel
|
| 52 |
Extending the active space in multireference configuration interaction calculations of magnetic coupling constants
|
Calzado, Carmen J.
|
|
2009
|
|
3-4 |
p. 185-196
|
artikel
|
| 53 |
Finding the way through intermolecular forces. Perspective on “Permanent and induced molecular moments and long-range intermolecular forces”
|
Dykstra, Clifford E.
|
|
2000
|
|
3-4 |
p. 278-280
|
artikel
|
| 54 |
First-principles determination of molecular conformations of indolizidine (−)-235B′ in solution
|
Zheng, Fang
|
|
2009
|
|
3-4 |
p. 269-278
|
artikel
|
| 55 |
From Hartree–Fock and Heitler–London to chemical orbitals
|
Corongiu, Giorgina
|
|
2009
|
|
3-4 |
p. 209-235
|
artikel
|
| 56 |
From Xα-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on “Chemical bonding of a molecular transition-metal ion in a crystalline environment”
|
Salahub, Dennis R.
|
|
2000
|
|
3-4 |
p. 311-312
|
artikel
|
| 57 |
Harmonic analysis and discrete polynomials. From semiclassical angular momentum theory to the hyperquantization algorithm
|
Aquilanti, Vincenzo
|
|
2000
|
|
3-4 |
p. 183-188
|
artikel
|
| 58 |
How critical fluctuations influence adsorption properties of a van der Waals fluid onto a spherical colloidal particle
|
Zhou, Shiqi
|
|
2009
|
|
3-4 |
p. 279-294
|
artikel
|
| 59 |
Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters
|
Langlet, Jacqueline
|
|
2000
|
|
3-4 |
p. 247-251
|
artikel
|
| 60 |
Hydrogenation of acetylene–ethylene mixtures on Pd catalysts: study of the surface mechanism by computational approaches. Metal dispersion and catalytic activity
|
Duca, Dario
|
|
2000
|
|
3-4 |
p. 302-311
|
artikel
|
| 61 |
Hypervalent molecules, sulfuranes, and persulfuranes: review and studies related to the recent synthesis of the first persulfurane with all substituents carbon-linked
|
Pu, Zhifeng
|
|
2009
|
|
3-4 |
p. 151-159
|
artikel
|
| 62 |
Interaction of biomolecular systems with titanium-based materials: computational investigations
|
Carravetta, Vincenzo
|
|
2009
|
|
3-4 |
p. 299-309
|
artikel
|
| 63 |
Intramolecular coupling study on nonlinear optical signals
|
Paz, J. L.
|
|
2000
|
|
3-4 |
p. 312-316
|
artikel
|
| 64 |
Inverse hydrogen bonds between XeH2 and hydride and fluoride derivatives of Li, Be, Na and Mg
|
Blanco, Fernando
|
|
2008
|
|
3-4 |
p. 181-186
|
artikel
|
| 65 |
Investigating sigma bonds in an electric field from the Pauling’s perspective: the behavior of Cl–X and H–X (X = C, Si) bonds
|
Papanikolaou, Panagiotis
|
|
2009
|
|
3-4 |
p. 213-222
|
artikel
|
| 66 |
Jean-Pierre Daudey, a scientific itinerary
|
|
|
2010
|
|
3-4 |
p. 99-108
|
artikel
|
| 67 |
Learning from the past: a personal view on the perspectives of quantum computational chemistry
|
Tomasi, Jacopo
|
|
2009
|
|
3-4 |
p. 157-164
|
artikel
|
| 68 |
Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches
|
Illas, Francesc
|
|
2000
|
|
3-4 |
p. 265-272
|
artikel
|
| 69 |
Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain
|
Roca-Sanjuán, Daniel
|
|
2009
|
|
3-4 |
p. 177-183
|
artikel
|
| 70 |
Molecular modeling study of DNA abasic sites
|
Ayadi, Leila
|
|
2000
|
|
3-4 |
p. 284-289
|
artikel
|
| 71 |
Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity
|
Raynaud, Christophe
|
|
2009
|
|
3-4 |
p. 151-163
|
artikel
|
| 72 |
Multireference many-body methods. Perspective on “Linked-cluster expansions for the nuclear many-body problem”
|
Kaldor, Uzi
|
|
2000
|
|
3-4 |
p. 276-277
|
artikel
|
| 73 |
Nature and importance of three-body interactions in the (H2O)2HCl trimer
|
Milet, Anne
|
|
2000
|
|
3-4 |
p. 195-198
|
artikel
|
| 74 |
On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components
|
Skwara, Bartłomiej
|
|
2008
|
|
3-4 |
p. 127-136
|
artikel
|
| 75 |
On the relation between the non-adiabatic vibrational reduced mass and the electric dipole moment gradient of a diatomic molecule
|
Kjær, Hanna
|
|
2008
|
|
3-4 |
p. 137-143
|
artikel
|
| 76 |
Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”
|
Schlegel, H. Bernhard
|
|
2000
|
|
3-4 |
p. 294-296
|
artikel
|
| 77 |
Perspective on “A molecular orbital theory of reactivity in aromatic hydrocarbons”
|
Kato, Shigeki
|
|
2000
|
|
3-4 |
p. 219-220
|
artikel
|
| 78 |
Perspective on “An extended Hückel theory. I. Hydrocarbons”
|
Whangbo, Myung-Hwan
|
|
2000
|
|
3-4 |
p. 252-256
|
artikel
|
| 79 |
Perspective on “Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening σ bonds”
|
Jordan, K. D.
|
|
2000
|
|
3-4 |
p. 286-288
|
artikel
|
| 80 |
Perspective on “Conduction in polar crystals. I. Electrolyte conduction in solid salts”
|
Catlow, C. R. A.
|
|
2000
|
|
3-4 |
p. 205-208
|
artikel
|
| 81 |
Perspective on “Correlations in the motion of atoms in liquid argon”
|
Rossky, Peter J.
|
|
2000
|
|
3-4 |
p. 263-264
|
artikel
|
| 82 |
Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”
|
Ayers, Paul W.
|
|
2000
|
|
3-4 |
p. 353-360
|
artikel
|
| 83 |
Perspective on “Density-functional theory for fractional particle number: derivative discontinuities of the energy”
|
Zhang, Yingkai
|
|
2000
|
|
3-4 |
p. 346-348
|
artikel
|
| 84 |
Perspective on “Density functional thermochemistry. III. The role of exact exchange”
|
Raghavachari, Krishnan
|
|
2000
|
|
3-4 |
p. 361-363
|
artikel
|
| 85 |
Perspective on “Dynamics of folded proteins”
|
Case, David A.
|
|
2000
|
|
3-4 |
p. 332-334
|
artikel
|
| 86 |
Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”
|
Luque, F. Javier
|
|
2000
|
|
3-4 |
p. 343-345
|
artikel
|
| 87 |
Perspective on “Equation of state calculations by fast computing machines”
|
Jorgensen, William L.
|
|
2000
|
|
3-4 |
p. 225-227
|
artikel
|
| 88 |
Perspective on “Exchange reactions with activation energy. I. Simple barrier potential for (H, H2)”
|
Schatz, George C.
|
|
2000
|
|
3-4 |
p. 270-272
|
artikel
|
| 89 |
Perspective on “Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems”
|
Robb, Michael A.
|
|
2000
|
|
3-4 |
p. 317-321
|
artikel
|
| 90 |
Perspective on “Inhomogeneous electron gas”
|
Ernzerhof, Matthias
|
|
2000
|
|
3-4 |
p. 259-262
|
artikel
|
| 91 |
Perspective on “Intermolecular orbital theory of the interactions between conjugated systems.” I General theory; II Thermal and photochemical cycloadditions
|
Eisenstein, Odile
|
|
2000
|
|
3-4 |
p. 289-291
|
artikel
|
| 92 |
Perspective on “MO approach to electronic spectra of radicals”Čársky P, Zahradník R (1973) Top Curr Chem 43: 1
|
Čársky, Petr
|
|
2000
|
|
3-4 |
p. 315-316
|
artikel
|
| 93 |
Perspective on “Molecular collisions. VIII”
|
Kouri, Donald J.
|
|
2000
|
|
3-4 |
p. 281-285
|
artikel
|
| 94 |
Perspective on “Molecular dynamics study of liquid water”
|
Kollman, Peter
|
|
2000
|
|
3-4 |
p. 306-307
|
artikel
|
| 95 |
Perspective on “Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium”
|
Helgaker, Trygve
|
|
2000
|
|
3-4 |
p. 180-181
|
artikel
|
| 96 |
Perspective on “New developments in molecular orbital theory”
|
Zerner, Michael C.
|
|
2000
|
|
3-4 |
p. 217-218
|
artikel
|
| 97 |
Perspective on Norman Ramsey's theories of NMR chemical shifts and nuclear spin–spin coupling
|
Pyykkö, Pekka
|
|
2000
|
|
3-4 |
p. 214-216
|
artikel
|
| 98 |
Perspective on “On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods”
|
Bartlett, Rodney J.
|
|
2000
|
|
3-4 |
p. 273-275
|
artikel
|
| 99 |
Perspective on “On the theory of oxidation–reduction reactions involving electron transfer. I”
|
Lluch, José M.
|
|
2000
|
|
3-4 |
p. 231-233
|
artikel
|
| 100 |
Perspective on “Principles for a direct SCF approach to LCAO-MO ab initio calculations”
|
Truhlar, Donald G.
|
|
2000
|
|
3-4 |
p. 349-352
|
artikel
|
| 101 |
Perspective on “Quantentheoretische Beiträge zum Benzolproblem. I. Die Elektronenkonfiguration des Benzols und verwandter Beziehungen”
|
Frenking, Gernot
|
|
2000
|
|
3-4 |
p. 187-189
|
artikel
|
| 102 |
Perspective on “Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H + H2”
|
Clary, David C.
|
|
2000
|
|
3-4 |
p. 326-327
|
artikel
|
| 103 |
Perspective on “Quantum mechanics of many-electron systems”
|
Kutzelnigg, Werner
|
|
2000
|
|
3-4 |
p. 182-186
|
artikel
|
| 104 |
Perspective on “Quantum theory of many-particle systems I, II, and III”
|
Roos, Björn O.
|
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2000
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3-4 |
p. 228-230
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artikel
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| 105 |
Perspective on “Self-consistent equations including exchange and correlation effects”
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Baerends, E. J.
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2000
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3-4 |
p. 265-269
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artikel
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| 106 |
Perspective on “Self-consistent molecular Hartree–Flock–Slater calculations”
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Jansen, A. P. J.
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2000
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3-4 |
p. 313-314
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artikel
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| 107 |
Perspective on “Semiclassical theory of atom–diatom collisions: path integrals and the classical S matrix”
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Schinke, Reinhard
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2000
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3-4 |
p. 297-299
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artikel
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| 108 |
Perspective on “Some recent developments in the theory of molecular energy levels”
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Yarkony, David R.
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2000
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3-4 |
p. 242-247
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artikel
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| 109 |
Perspective on “Statistical mechanical theory of irreversible processes. I. General theory and simple applications to magnetic and conduction problems.”
|
Frenkel, Daan
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2000
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3-4 |
p. 234-235
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artikel
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| 110 |
Perspective on “Statistical mechanics of isomerization dynamics in liquids and the transition state approximation”
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Berne, B. J.
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2000
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3-4 |
p. 335-336
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artikel
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| 111 |
Perspective on “Stereochemistry of polypeptide chain conformations”
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Lavery, Richard
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2000
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3-4 |
p. 257-258
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artikel
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| 112 |
Perspective on “The activated complex in chemical reactions”
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Petersson, George A.
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2000
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3-4 |
p. 190-195
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artikel
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| 113 |
Perspective on “The effect of shape on the interaction of colloidal particles”
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Frenkel, Daan
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2000
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3-4 |
p. 212-213
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artikel
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| 114 |
Perspective on “The energetics of enzymatic reactions”
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Warshel, Arieh
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2000
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3-4 |
p. 337-339
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artikel
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| 115 |
Perspective on “Theoretical interpretation of 1-2 asymmetric induction. The importance of antiperiplanarity”
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Houk, K. N.
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2000
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3-4 |
p. 330-331
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artikel
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| 116 |
Perspective on “Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme”
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Gao, Jiali
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2000
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3-4 |
p. 328-329
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artikel
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| 117 |
Perspective on “Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions”
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Werner, Hans-Joachim
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2000
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3-4 |
p. 322-325
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artikel
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| 118 |
Perspective on “The physical nature of the chemical bond”
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Gordon, Mark S.
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2000
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3-4 |
p. 248-251
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artikel
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| 119 |
Perspective on “The spectra and electronic structure of the tetrahedral ions MnO−4, CrO−4, and ClO−4”
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Hall, Michael B.
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2000
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3-4 |
p. 221-224
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artikel
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| 120 |
Perspective on “The transition state method”
|
Garrett, Bruce C.
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2000
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3-4 |
p. 200-204
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artikel
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| 121 |
Perspective on “Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik”
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Frenking, Gernot
|
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2000
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3-4 |
p. 177-179
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artikel
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| 122 |
Perspective on “Zur Quantentheorie der Molekeln”
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Tully, John C.
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2000
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3-4 |
p. 173-176
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artikel
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| 123 |
Perspective on “Zur Quantentheorie der Spektrallinien”
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Hess, Bernd Artur
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2000
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3-4 |
p. 168-170
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artikel
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| 124 |
Possible use of DFT approaches for the determination of double exchange interactions
|
Boilleau, Corentin
|
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2009
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3-4 |
p. 231-241
|
artikel
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| 125 |
Prediction of NMR order parameters in proteins using weighted protein contact-number model
|
Huang, Shao-Wei
|
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2008
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3-4 |
p. 197-200
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artikel
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| 126 |
Preface to XXV ChiTEI issue
|
,
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2000
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|
3-4 |
p. 173
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artikel
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| 127 |
Quantum wavepacket approach to chemical reaction dynamics. Perspective on “Dynamics of the collinear H + H2 reaction. I. Probability density and flux”
|
Zhang, John Z.H.
|
|
2000
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3-4 |
p. 300-305
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artikel
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| 128 |
Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides
|
Weigand, Anna
|
|
2009
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3-4 |
p. 117-127
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artikel
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| 129 |
Reaction rates in condensed phases. Perspective on “Brownian motion in a field of force and the diffusion model of chemical reactions”
|
Tucker, Susan C.
|
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2000
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3-4 |
p. 209-211
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artikel
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| 130 |
Recombination of silicon ions by electron capture from atomic hydrogen and helium
|
Bacchus-Montabonel, M. C.
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2000
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3-4 |
p. 296-301
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artikel
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| 131 |
Reduced dipole pseudospectra for the accurate tabulation of C6 dispersion coefficients
|
Magnasco, Valerio
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2009
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3-4 |
p. 257-263
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artikel
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| 132 |
Solid-State nuclear magnetic resonance: performance of point-charge distributions to model intermolecular effects in 19F chemical shifts
|
Solís, D.
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2000
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3-4 |
p. 323-326
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artikel
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| 133 |
Some questions on the exchange contribution to the effective potential of the Kohn–Sham theory
|
Moscardó, Federico
|
|
2009
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3-4 |
p. 207
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artikel
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| 134 |
Some questions on the exchange contribution to the effective potential of the Kohn–Sham theory
|
Moscardó, Federico
|
|
2009
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3-4 |
p. 197-205
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artikel
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| 135 |
Stepwise versus concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide
|
Alagona, Giuliano
|
|
2009
|
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3-4 |
p. 337-346
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artikel
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| 136 |
Structural and electronic properties of small platinum metallorganic complexes
|
Barcaro, Giovanni
|
|
2009
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3-4 |
p. 317-325
|
artikel
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| 137 |
Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods
|
Alary, Fabienne
|
|
2009
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3-4 |
p. 243-255
|
artikel
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| 138 |
Structure–activity relationship of nitrosating agents in the nitrosation reactions of ammonia: a theoretical study
|
Liu, Yong Dong
|
|
2009
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3-4 |
p. 261-268
|
artikel
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| 139 |
Structure and bonding of ethoxy species adsorbed on transition metal surfaces
|
Radilla, Juan
|
|
2009
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3-4 |
p. 223-229
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artikel
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| 140 |
Sugar anomerism – a short and sweet digression Perspective on “The application of ab initio molecular orbital theory to the anomeric effect”
|
Cramer, Christopher J.
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2000
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3-4 |
p. 308-310
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artikel
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| 141 |
Tetrahydrofuran analogues with silicon and sulphur atoms
|
Berthier, G.
|
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2000
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3-4 |
p. 223-225
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artikel
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| 142 |
The electronegativity scale of Allred and Rochow: revisited
|
Ghosh, Dulal Chandra
|
|
2009
|
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3-4 |
p. 295-301
|
artikel
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| 143 |
The generalized Hulthén potential
|
Morales, J.
|
|
2000
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3-4 |
p. 179-182
|
artikel
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| 144 |
The glycosyl C1′—N9 bond of deoxyadenosine and deoxyguanosine: response to electrophilic attacks on the purinic nitrogen atoms
|
Cavalieri, E. L.
|
|
2000
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3-4 |
p. 235-239
|
artikel
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| 145 |
The importance of Colle–Salvetti for computational density functional theory
|
Handy, Nicholas C.
|
|
2009
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3-4 |
p. 165-169
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artikel
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| 146 |
The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry
|
Caffarel, Michel
|
|
2009
|
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3-4 |
p. 275-287
|
artikel
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| 147 |
The mechanism of spin polarization in aromatic free radicals
|
Adamo, Carlo
|
|
2000
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3-4 |
p. 207-209
|
artikel
|
| 148 |
The occurrence of electron transfer in aromatic nitration: dynamical aspects
|
Albunia, Alexandra Romina
|
|
2000
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3-4 |
p. 218-222
|
artikel
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| 149 |
The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients
|
Rampino, Sergio
|
|
2009
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3-4 |
p. 249-256
|
artikel
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| 150 |
Theoretical investigation of chemosensor for fluoride anion based on amidophthalimide derivatives
|
Jin, Ruifa
|
|
2009
|
|
3-4 |
p. 225-234
|
artikel
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| 151 |
Theoretical investigation of the electronic absorption spectrum of Piceatannol in methanolic solution
|
Andrade-Filho, T.
|
|
2008
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|
3-4 |
p. 147-153
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artikel
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| 152 |
Theoretical mechanistic study on the radical-molecule reaction of CH2Br/CHBrCl with NO2
|
Jia, Xiu-Juan
|
|
2008
|
|
3-4 |
p. 207-216
|
artikel
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| 153 |
Theoretical studies of the spectroscopic properties of blue emitting iridium complexes
|
Liu, Tao
|
|
2008
|
|
3-4 |
p. 155-164
|
artikel
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| 154 |
Theoretical studies on the electronic structures and spectroscopic properties for a series of Osmium(II)-2,2′,6′,2′′-terpyridine complexes
|
Zhang, Jian-Po
|
|
2008
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|
3-4 |
p. 123-134
|
artikel
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| 155 |
Theoretical study of N–H· · ·O hydrogen bonding properties and cooperativity effects in linear acetamide clusters
|
Esrafili, Mehdi D.
|
|
2008
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|
3-4 |
p. 135-146
|
artikel
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| 156 |
Theoretical study of spectroscopic parameters of alkali -Al and alkaline earth-Al dimers
|
Wang, Jianchuan
|
|
2008
|
|
3-4 |
p. 165-172
|
artikel
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| 157 |
Theoretical study of the reaction of CN with C2H2+
|
Redondo, P.
|
|
2000
|
|
3-4 |
p. 199-202
|
artikel
|
| 158 |
Theoretical study of the stability of myrsinone in vacuo and in solution
|
Alagona, Giuliano
|
|
2000
|
|
3-4 |
p. 210-217
|
artikel
|
| 159 |
Theoretical study on the two-dimensional second-order nonlinear optical properties: a series of charge-transfer covalently bonded organoimido derived hexamolybdate complexes
|
Si, Y. L.
|
|
2009
|
|
3-4 |
p. 217-226
|
artikel
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| 160 |
The origin of the pseudopotential density functional method. Perspective on “Microscopic theory of phase transformation and lattice dynamics of Si”
|
Chelikowsky, James R.
|
|
2000
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|
3-4 |
p. 340-342
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artikel
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| 161 |
The self-interaction error and the description of non-dynamic electron correlation in density functional theory
|
Gräfenstein, Jürgen
|
|
2009
|
|
3-4 |
p. 171-182
|
artikel
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| 162 |
Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution
|
Santoro, Fabrizio
|
|
2009
|
|
3-4 |
p. 273-286
|
artikel
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| 163 |
Topological models of magnetic field induced current density field in small molecules
|
Pelloni, Stefano
|
|
2009
|
|
3-4 |
p. 353-364
|
artikel
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| 164 |
Transient excitation behavior of a donor–acceptor–acceptor Auger molecule in a semiconductor host
|
Zehe, A.
|
|
2000
|
|
3-4 |
p. 331-334
|
artikel
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| 165 |
Two landmarks in polymer physics: the Edwards model and de Gennes' observation
|
Thirumalai, D.
|
|
2000
|
|
3-4 |
p. 292-293
|
artikel
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| 166 |
Using classical mechanics in a quantum framework. Perspective on “Semiclassical description of scattering”
|
Miller, William H.
|
|
2000
|
|
3-4 |
p. 236-237
|
artikel
|
| 167 |
X˜2A′/Ã2A′ conical intersection effects on the fluorescence of NO2
|
Santoro, Fabrizio
|
|
2000
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|
3-4 |
p. 203-206
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artikel
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