| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio DFT studies of oxygen K edge NEXAFS spectra for the V2O3(0001) surface
|
Kolczewski, C.
|
|
2005
|
|
1-3 |
p. 60-67
|
artikel
|
| 2 |
Ab initio dynamics with wave-packets and density matrices
|
Iyengar, Srinivasan S.
|
|
2005
|
|
1-3 |
p. 326-337
|
artikel
|
| 3 |
Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systems
|
Webb, Simon P.
|
|
2005
|
|
1-3 |
p. 355-372
|
artikel
|
| 4 |
Ab initio molecular orbital study of the insertion of H2 into POSS compounds
|
Kudo, T.
|
|
2007
|
|
1-3 |
p. 155-166
|
artikel
|
| 5 |
Ab initio SCRF study of solvent effect on the nonlinear polarizabilities of different intramolecular charge-transfer molecules
|
Nandi, P.K.
|
|
2005
|
|
1-3 |
p. 200-207
|
artikel
|
| 6 |
About the Mulliken electronegativity in DFT
|
Putz, Mihai V.
|
|
2005
|
|
1-3 |
p. 38-45
|
artikel
|
| 7 |
A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion
|
Deplazes, E.
|
|
2007
|
|
1-3 |
p. 155-176
|
artikel
|
| 8 |
A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies
|
Jalkanen, K. J.
|
|
2007
|
|
1-3 |
p. 177-190
|
artikel
|
| 9 |
Adaptive umbrella sampling of the potential energy: modified updating procedure of the umbrella potential and application to peptide folding
|
Bartels, Christian
|
|
1999
|
|
1-3 |
p. 62-66
|
artikel
|
| 10 |
A definition for the covalent and ionic bond index in a molecule
|
Gould, Mark D.
|
|
2007
|
|
1-3 |
p. 275-290
|
artikel
|
| 11 |
A DFT study on the hydrated V2O5-TiO2-anatase catalyst: stability of monomeric species
|
Calatayud, Mònica
|
|
2005
|
|
1-3 |
p. 29-37
|
artikel
|
| 12 |
Adsorption of water on sodium chloride surfaces: electrostatics – guided ab initio studies
|
Pramanik, Amitava
|
|
2005
|
|
1-3 |
p. 129-136
|
artikel
|
| 13 |
A first principles approach to optimal control
|
González, Leticia
|
|
2005
|
|
1-3 |
p. 148-159
|
artikel
|
| 14 |
A liposomal dispersion formulation of propofol: formulation, pharmacokinetics, stability, and identification of an oxidative degradant
|
Jensen, G. M.
|
|
2007
|
|
1-3 |
p. 291-296
|
artikel
|
| 15 |
A microsolvation approach to the prediction of the relative enthalpies and free energies of hydration for ammonium ions
|
Merrill, G. N.
|
|
2007
|
|
1-3 |
p. 5-22
|
artikel
|
| 16 |
An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation of carbonic acid
|
Jena, N.R.
|
|
2005
|
|
1-3 |
p. 189-199
|
artikel
|
| 17 |
An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e−
|
Kayanuma, Megumi
|
|
2007
|
|
1-3 |
p. 191-198
|
artikel
|
| 18 |
Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes
|
Moritz, Gerrit
|
|
2005
|
|
1-3 |
p. 76-83
|
artikel
|
| 19 |
Analyzing patterns between regular secondary structures using short structural building blocks defined by a hidden Markov model
|
Camproux, A. C.
|
|
1999
|
|
1-3 |
p. 33-40
|
artikel
|
| 20 |
A new algorithm of two-electron repulsion integral calculations: a combination of Pople–Hehre and McMurchie–Davidson methods
|
Ishimura, Kazuya
|
|
2007
|
|
1-3 |
p. 185-189
|
artikel
|
| 21 |
A new “hydrophobic template” method detects segments forming transmembrane α-helical bundles in ion channels
|
Efremov, Roman G.
|
|
1999
|
|
1-3 |
p. 73-76
|
artikel
|
| 22 |
Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules
|
Chaban, Galina M.
|
|
2007
|
|
1-3 |
p. 273-279
|
artikel
|
| 23 |
An IEF-PCM study of solvent effects on the Faraday $${\mathcal{B}}$$ term of MCD
|
Solheim, Harald
|
|
2007
|
|
1-3 |
p. 231-244
|
artikel
|
| 24 |
Application of renormalized coupled-cluster methods to potential function of water
|
Piecuch, Piotr
|
|
2007
|
|
1-3 |
p. 59-78
|
artikel
|
| 25 |
Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H2O)15 and (H2O)20 clusters
|
Bandyopadhyay, Pradipta
|
|
2007
|
|
1-3 |
p. 307-312
|
artikel
|
| 26 |
A statistical analytical approach to predict the secondary structure of proteins from amino acid sequence information
|
Tiwari, Shrish
|
|
1999
|
|
1-3 |
p. 41-45
|
artikel
|
| 27 |
A theoretical study of the reaction of Ti+ with propane
|
Moc, Jerzy
|
|
2007
|
|
1-3 |
p. 243-261
|
artikel
|
| 28 |
A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes
|
Nicu, Valentin Paul
|
|
2007
|
|
1-3 |
p. 245-263
|
artikel
|
| 29 |
Calculating molecular vibrational spectra beyond the harmonic approximation
|
Lin, Ching Yeh
|
|
2007
|
|
1-3 |
p. 23-35
|
artikel
|
| 30 |
Carbohydrates and quantum chemistry: how useful is this combination?
|
Silva, Clarissa O. da
|
|
2005
|
|
1-3 |
p. 137-147
|
artikel
|
| 31 |
Characterizing vibrational motion beyond internal coordinates
|
Hug, Werner
|
|
2006
|
|
1-3 |
p. 113-131
|
artikel
|
| 32 |
Chemical bonding in solids. On the generalization of the concept of bond order and valence for infinite periodical structures
|
Ponec, R.
|
|
2005
|
|
1-3 |
p. 208-212
|
artikel
|
| 33 |
C–H...O and C–H...N interactions in RNA structures
|
Brandl, Maria
|
|
1999
|
|
1-3 |
p. 103-113
|
artikel
|
| 34 |
Classification of protein fold classes by knot theory and prediction of folds by neural networks: A combined theoretical and experimental approach
|
Ramnarayan, K.
|
|
2007
|
|
1-3 |
p. 265-274
|
artikel
|
| 35 |
Cluster study of surface radicals of Si(111)-7 × 7 reconstructed surface
|
Lee, Hee Soon
|
|
2007
|
|
1-3 |
p. 79-83
|
artikel
|
| 36 |
Computational chemistry and the living world: from sequence to function
|
,
|
|
1999
|
|
1-3 |
p. 1
|
artikel
|
| 37 |
Computational Organic Photochemistry: Strategy, Achievements and Perspectives
|
Garavelli, Marco
|
|
2005
|
|
1-3 |
p. 87-105
|
artikel
|
| 38 |
Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited
|
Yockel, Scott
|
|
2007
|
|
1-3 |
p. 119-131
|
artikel
|
| 39 |
Coupled Cluster Theory with Emphasis on Selected New Developments
|
Christiansen, Ove
|
|
2005
|
|
1-3 |
p. 106-123
|
artikel
|
| 40 |
Criteria for pericyclic and pseudopericyclic character of electrocyclization of (Z)-1,2,4,6-heptatetraene and (2Z)-2,4,5-hexatriene-1-imine
|
Sakai, Shogo
|
|
2007
|
|
1-3 |
p. 177-183
|
artikel
|
| 41 |
Density functional theory analysis of some triple-decker sandwich complexes of iron containing cyclo-P5 and cyclo-As5 ligands
|
Padma Malar, E. J.
|
|
2005
|
|
1-3 |
p. 213-221
|
artikel
|
| 42 |
Detecting Reaction Pathways and Computing Reaction Rates in Condensed Phase
|
Consta, Styliani
|
|
2006
|
|
1-3 |
p. 373-382
|
artikel
|
| 43 |
Determination of the absolute configuration of chiral molecules via density functional theory calculations of vibrational circular dichroism and optical rotation: The chiral alkane D3-anti-trans-anti-trans-anti-trans-perhydrotriphenylene
|
Stephens, P. J.
|
|
2007
|
|
1-3 |
p. 19-28
|
artikel
|
| 44 |
DFT ×TB − a unified quantum-mechanical hybrid method
|
Duarte, Hélio A.
|
|
2005
|
|
1-3 |
p. 68-75
|
artikel
|
| 45 |
Dimer models for ErbB-2/neu transmembrane domains from molecular dynamics simulations
|
Sajot, Nicolas
|
|
1999
|
|
1-3 |
p. 67-72
|
artikel
|
| 46 |
Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation
|
Fristrup, Peter
|
|
2006
|
|
1-3 |
p. 133-142
|
artikel
|
| 47 |
Dissociation, solvation, and dynamics of HBr in small water clusters
|
Goursot, A.
|
|
2005
|
|
1-3 |
p. 115-123
|
artikel
|
| 48 |
Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry
|
Reiher, Markus
|
|
2005
|
|
1-3 |
p. 241-252
|
artikel
|
| 49 |
Dynamics of the transmembrane domain of the ErbB-2 receptor
|
Duneau, Jean-Pierre
|
|
1999
|
|
1-3 |
p. 87-91
|
artikel
|
| 50 |
Effects of conjugation in length and dimension on two-photon properties of fluorene-based chromophores
|
Nguyen, Kiet A.
|
|
2007
|
|
1-3 |
p. 167-175
|
artikel
|
| 51 |
Electronic structures of tetragonal nitrido and nitrosyl metal complexes
|
Hummel, Patrick
|
|
2007
|
|
1-3 |
p. 35-38
|
artikel
|
| 52 |
Electron transfer in environmental systems: a frontier for theoretical chemistry
|
Rosso, Kevin M.
|
|
2005
|
|
1-3 |
p. 124-136
|
artikel
|
| 53 |
Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis
|
Sen, K.D.
|
|
2005
|
|
1-3 |
p. 124-128
|
artikel
|
| 54 |
Enhanced protein crystallization around the metastable critical point
|
ten Wolde, Pieter Rein
|
|
1999
|
|
1-3 |
p. 205-208
|
artikel
|
| 55 |
Entanglement and phase
|
Krüger, Thomas
|
|
2005
|
|
1-3 |
p. 110-114
|
artikel
|
| 56 |
Estimating the thermodynamics and kinetics of chlorinated hydrocarbon degradation
|
Bylaska, Eric J.
|
|
2005
|
|
1-3 |
p. 281-296
|
artikel
|
| 57 |
Examining ligand-protein interactions with binding-energy landscapes
|
Rejto, Paul A.
|
|
1999
|
|
1-3 |
p. 138-142
|
artikel
|
| 58 |
Exploring the photophysical behaviour of supramolecular systems: problems and perspectives
|
Ciofini, Ilaria
|
|
2005
|
|
1-3 |
p. 219-231
|
artikel
|
| 59 |
Extended charge decomposition analysis and its application for the investigation of electronic relaxation
|
Gorelsky, Serge I.
|
|
2007
|
|
1-3 |
p. 67
|
artikel
|
| 60 |
Extended charge decomposition analysis and its application for the investigation of electronic relaxation
|
Gorelsky, Serge I.
|
|
2007
|
|
1-3 |
p. 57-65
|
artikel
|
| 61 |
Extending the horizon: towards the efficient modeling of large biomolecular complexes in atomic detail
|
Feig, Michael
|
|
2005
|
|
1-3 |
p. 194-205
|
artikel
|
| 62 |
First principle σ-π energy separation
|
Geudtner, G.
|
|
2005
|
|
1-3 |
p. 137-144
|
artikel
|
| 63 |
Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship
|
Xiong, Hui
|
|
2005
|
|
1-3 |
p. 338-346
|
artikel
|
| 64 |
Generic implementation of semi-analytical CI gradients for NDDO-type methods
|
Patchkovskii, S.
|
|
2005
|
|
1-3 |
p. 84-89
|
artikel
|
| 65 |
How π-electron delocalisation reflects replacement of H+ with Li+ in variously substituted malonaldehydes
|
Krygowski, T.M.
|
|
2005
|
|
1-3 |
p. 229-234
|
artikel
|
| 66 |
How possible is the detection of correlated mutations?
|
Tufféry, P.
|
|
1999
|
|
1-3 |
p. 9-15
|
artikel
|
| 67 |
Identifying key electrostatic interactions in Rhizomucor miehei lipase: the influence of solvent dielectric
|
Jääskeläinen, Sanna
|
|
1999
|
|
1-3 |
p. 175-179
|
artikel
|
| 68 |
Improved wood–kirkwood detonation chemical kinetics
|
Glaesemann, Kurt R.
|
|
2007
|
|
1-3 |
p. 37-43
|
artikel
|
| 69 |
Information about the biologically relevant properties of Clostridium pasteurianum rubredoxin obtained from modeling and dynamics simulations of molecular variants
|
Moulis, J.-M.
|
|
1999
|
|
1-3 |
p. 223-227
|
artikel
|
| 70 |
Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals
|
Ivanic, Joseph
|
|
2007
|
|
1-3 |
p. 281-294
|
artikel
|
| 71 |
Introduction: a Festschrift in honor of Philip J. Stephens’ 65th birthday
|
Jensen, Gerard M.
|
|
2007
|
|
1-3 |
p. 1-3
|
artikel
|
| 72 |
Ion channels of biological membranes: prediction of single channel conductance
|
Ranatunga, Kishani M.
|
|
1999
|
|
1-3 |
p. 97-102
|
artikel
|
| 73 |
Karl Jug's 65th birthday
|
Bredow, Thomas
|
|
2005
|
|
1-3 |
p. 2-3
|
artikel
|
| 74 |
Kinetics of the hydrogen abstraction CHO + Alkane → HCHO + Alkyl reaction class: an application of the reaction class transition state theory
|
Huynh, Lam K.
|
|
2007
|
|
1-3 |
p. 107-118
|
artikel
|
| 75 |
Mark S. Gordon
|
Baldridge, Kim K.
|
|
2007
|
|
1-3 |
p. 1-4
|
artikel
|
| 76 |
MCSS-based predictions of RNA binding sites
|
Leclerc, Fabrice
|
|
1999
|
|
1-3 |
p. 131-137
|
artikel
|
| 77 |
Modelling the active site of glyceraldehyde-3 phosphate dehydrogenase with the LSCF formalism
|
Cartier, Alain
|
|
1999
|
|
1-3 |
p. 241-245
|
artikel
|
| 78 |
Molecular Dynamics Simulation of Peptide Folding
|
Daura, Xavier
|
|
2005
|
|
1-3 |
p. 297-306
|
artikel
|
| 79 |
Molecular dynamics simulations of the isolated domain 1 of annexin I
|
Huynh, Tru
|
|
1999
|
|
1-3 |
p. 82-86
|
artikel
|
| 80 |
Molecular dynamics with quantum statistics: time correlation functions and weakly bound nano-clusters
|
Roy, Pierre-Nicholas
|
|
2005
|
|
1-3 |
p. 274-280
|
artikel
|
| 81 |
Molecular modeling of the hypoxia-inducible factor-1 (HIF-1)
|
Michel, G.
|
|
1999
|
|
1-3 |
p. 51-56
|
artikel
|
| 82 |
Molecular modeling study of an abasic DNA undecamer duplex: d(GCGTGOGTGCG) · d(CGCACTCACGC)
|
Ayadi, L.
|
|
1999
|
|
1-3 |
p. 121-125
|
artikel
|
| 83 |
Molecular modelling of amphipathic basic model peptides: Interactions in aqueous solutions and in the presence of lipids
|
Sy, Denise
|
|
1999
|
|
1-3 |
p. 92-96
|
artikel
|
| 84 |
MSINDO study of water adsorption on NiO surfaces
|
Simpson, D. J.
|
|
2005
|
|
1-3 |
p. 242-252
|
artikel
|
| 85 |
Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets
|
Horn, A.H.C.
|
|
2005
|
|
1-3 |
p. 159-168
|
artikel
|
| 86 |
Neural networks to study invariant features of protein folding
|
Compiani, M.
|
|
1999
|
|
1-3 |
p. 21-26
|
artikel
|
| 87 |
New Perspectives in Theoretical Chemistry
|
Cramer, Christopher J.
|
|
2005
|
|
1-3 |
p. 1
|
artikel
|
| 88 |
NO adsorption on the stoichiometric and reduced SnO2(110) surface
|
Bredow, Thomas
|
|
2005
|
|
1-3 |
p. 52-59
|
artikel
|
| 89 |
Novel perspectives in quantum dynamics
|
Gatti, Fabien
|
|
2005
|
|
1-3 |
p. 60-74
|
artikel
|
| 90 |
On the origin of Baeyer strain in molecules – an ab initio and DFT analysis
|
Barić, D.
|
|
2005
|
|
1-3 |
p. 222-228
|
artikel
|
| 91 |
Peculiarities of electric field alignment of nonlinear optical chromophores incorporated into thin film polymer matrix
|
Makowska-Janusik, M.
|
|
2005
|
|
1-3 |
p. 153-158
|
artikel
|
| 92 |
Peptides in membranes: assessment of environmental effects via simulations using an implicit solvation model
|
Efremov, Roman G.
|
|
1999
|
|
1-3 |
p. 170-174
|
artikel
|
| 93 |
Philip J. Stephens: A scientific memoir
|
Stephens, Philip J.
|
|
2007
|
|
1-3 |
p. 5-18
|
artikel
|
| 94 |
Poisson-Boltzmann calculations versus molecular dynamics simulations for calculating the electrostatic potential of a solvated peptide
|
Löffler, Gerald
|
|
1999
|
|
1-3 |
p. 163-169
|
artikel
|
| 95 |
Predicting RNA secondary structure by free energy minimization
|
Mathews, David H.
|
|
2005
|
|
1-3 |
p. 160-168
|
artikel
|
| 96 |
Prediction of new inorganic molecules with quantum chemical methods
|
Gagliardi, Laura
|
|
2005
|
|
1-3 |
p. 307-315
|
artikel
|
| 97 |
Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods
|
Liwo, Adam
|
|
1999
|
|
1-3 |
p. 16-20
|
artikel
|
| 98 |
Prediction of solvent accessibility of amino acid residues: critical aspects
|
Mucchielli-Giorgi, M. H.
|
|
1999
|
|
1-3 |
p. 186-193
|
artikel
|
| 99 |
Prediction of stability changes upon single-site mutations using database-derived potentials
|
Gilis, Dimitri
|
|
1999
|
|
1-3 |
p. 46-50
|
artikel
|
| 100 |
Protein Folding Simulations: Combining Coarse-grained Models and All-atom Molecular Dynamics
|
Colombo, Giorgio
|
|
2005
|
|
1-3 |
p. 75-86
|
artikel
|
| 101 |
Protein voltammetry and spectroscopy: integrating approaches
|
Male, Louise
|
|
2007
|
|
1-3 |
p. 107-111
|
artikel
|
| 102 |
Pseudobond ab initio QM/MM approach and its applications to enzyme reactions
|
Zhang, Yingkai
|
|
2005
|
|
1-3 |
p. 43-50
|
artikel
|
| 103 |
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
|
Krack, M.
|
|
2005
|
|
1-3 |
p. 145-152
|
artikel
|
| 104 |
Quantized Hamilton Dynamics
|
Prezhdo, Oleg V.
|
|
2005
|
|
1-3 |
p. 206-218
|
artikel
|
| 105 |
Quantum chemical modeling of enzyme active sites and reaction mechanisms
|
Himo, Fahmi
|
|
2005
|
|
1-3 |
p. 232-240
|
artikel
|
| 106 |
Quantum chemical prediction of the 13C NMR shifts in alkyl and chlorocorannulenes: correction of chlorine effects
|
Baldridge, Kim K.
|
|
2007
|
|
1-3 |
p. 95-106
|
artikel
|
| 107 |
Quantum effects in ab-initio calculations of rate constants for chemical reactions occuring in the condensed phase
|
Schofield, Jeremy
|
|
2005
|
|
1-3 |
p. 18-30
|
artikel
|
| 108 |
Reduced communication channels of molecular fragments and their entropy/information bond indices
|
Nalewajski, Roman F.
|
|
2005
|
|
1-3 |
p. 4-18
|
artikel
|
| 109 |
Reduction of linear birefringence in vibrational circular dichroism measurement: use of a rotating half-wave plate
|
Cao, Xiaolin
|
|
2007
|
|
1-3 |
p. 69-79
|
artikel
|
| 110 |
Regional organic geochemistry of host sediments of Palaeoproterozoic McArthur River Ore deposit, Australia
|
Mackenzie, Karen L.
|
|
2007
|
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1-3 |
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Response tensors for chiral discrimination in NMR spectroscopy
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Lazzeretti, Paolo
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Role of hydration in determining the structure and vibrational spectra of L-alanine and N-acetyl L-alanine N′-methylamide in aqueous solution: a combined theoretical and experimental approach
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Jalkanen, K. J.
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2007
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SeqFold – fully automated fold recognition and modeling software – evaluation and application
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Olszewski, Krzysztof A.
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1999
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Sequence classification of water channels and related proteins in view of functional predictions
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Tallur, B.
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1999
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Sequence dependence of DNA radioprotection by the thiols WR-1065 and WR-151326
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Sy, D.
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1999
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p. 114-120
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Simulation of conformational transitions
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van der Vaart, Arjan
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2005
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p. 183-193
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Solution conformations of structured peptides: continuum electrostatics versus distance-dependent dielectric functions
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Schaefer, Michael
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1999
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Some answers to frequently asked questions about the distortive tendencies of π-electronic system
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Hiberty, P.C.
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2005
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Spectral-product methods for electronic structure calculations
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Langhoff, P. W.
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2007
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p. 199-213
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Spectroscopic identification of adsorption properties of Zn2+ ions at cationic positions of high-silica zeolites with distant placing of aluminium ions
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Zhidomirov, G.M.
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2005
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p. 90-96
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Stabilization centers in various proteins
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Dosztányi, Zsuzsanna
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1999
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p. 27-32
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Stationary points on the energy hypersurface of the reaction O3 + H•→ [•O3H]* ⇆ O2 + •OH and thermodynamic functions of •O3H at G3MP2B3, CCSD(T)-CBS (W1U) and MR-ACPF-CBS levels of theory
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Fabian, W. M. F.
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2005
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Stochastic resonance in circadian rhythms
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Sriram, K.
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2005
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Structure effects on isomerization pathways and vibrational spectra of epoxysaccharides: a numerical study
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Kirillova, Svetlana G.
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1999
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p. 215-222
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artikel
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Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion
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Vanovschi, Vitalii
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2007
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p. 45-58
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Study of flexible joints and permanent bends in DNA fragments by brownian dynamics simulations
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Chirico, Giuseppe
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1999
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p. 126-130
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Symbolic Algebra in Quantum Chemistry
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Hirata, So
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2005
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Tetra-hydrides of the third-row transition elements: spin–orbit coupling effects on geometrical deformation in WH4 and OsH4
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Hisashima, Taka-aki
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2007
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The change of the proton magnetic shielding in red- and blue-shifted linear hydrogen-bonded complexes
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McDowell, Sean A. C.
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2006
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The effect of the protein environment on the structure and charge distribution of the retinal Schiff base in bacteriorhodopsin
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Tajkhorshid, Emadeddin
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1999
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p. 180-185
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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-class functionals and 12 other functionals
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Zhao, Yan
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2007
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Theoretical ab initio study of the intrinsic band gap in semiconductor oxides based on modified titanium dioxides
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Zhanpeisov, Nurbosyn U.
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2005
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Theoretical and computational studies of vectorial processes in biomolecular systems
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Cui, Q.
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2005
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Theoretical investigation of histidine-tryptophan preferential interactions
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Alagona, Giuliano
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1999
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Theoretical pKa calculations of proteins; the tyrosine and lysine residues of b-elicitin
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Vogel, Hans J.
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1999
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Theoretical study of environmental effects on proton transfer reaction through the peptide bond in a model system
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Asada, Toshio
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2007
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Theory of Raman scattering and Raman optical activity: near resonance theory and levels of approximation
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Nafie, Laurence A.
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2007
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The SCC-DFTB method and its application to biological systems
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2005
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The strength of the σ-, π- and δ-bonds in Re2Cl82−
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Krapp, Andreas
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2007
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The 65th birthday of Karl Jug
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Köster, A.M.
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2005
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The Thermodynamics of Folding of a β Hairpin Peptide Probed Through Replica Exchange Molecular Dynamics Simulations
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Baumketner, Andrij
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2005
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Tight β-turns in peptides. DFT-based study of infrared absorption and vibrational circular dichroism for various conformers including solvent effects
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Kim, Joohyun
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Time dependent solvation: a new frontier for quantum mechanical continuum models
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Mennucci, Benedetta
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2005
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“Topohydrophobic positions” as key markers of globular protein folds
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Poupon, Anne
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Towards a special-purpose computer for Hartree–Fock computations
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Ramdas, Tirath
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Towards a theory of molecular recognition
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Le Guennec, Patrick
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trans-1,2-Dicyano-cyclopropane and other cyano-cyclopropane derivatives
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Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mössbauer data on spin–active iron(II) compounds
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Transition state structure invariance to model system size and calculation levels: a QM/MM study of the carboxylation step catalyzed by Rubisco
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Transition-state structures for describing the enzyme-catalyzed mechanisms of rubisco
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Andrés, J.
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Understanding the chemical physics of nucleation
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Valence Bond – Rebirth of the Phoenix or Relic from the Stone Age
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Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics
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Rega, Nadia
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Wannier-type atomic orbitals for periodic systems
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Why betaine crystallizes in high local Cs symmetry. An ab initio MO and DFT study of anhydrous betaine and betaine monohydrate
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Nyrönen, Tommi H.
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