| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio dynamics with wave-packets and density matrices
|
Iyengar, Srinivasan S.
|
|
2005
|
116 |
1-3 |
p. 326-337
|
artikel
|
| 2 |
Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systems
|
Webb, Simon P.
|
|
2005
|
116 |
1-3 |
p. 355-372
|
artikel
|
| 3 |
A first principles approach to optimal control
|
González, Leticia
|
|
2005
|
116 |
1-3 |
p. 148-159
|
artikel
|
| 4 |
Carbohydrates and quantum chemistry: how useful is this combination?
|
Silva, Clarissa O. da
|
|
2005
|
116 |
1-3 |
p. 137-147
|
artikel
|
| 5 |
Computational Organic Photochemistry: Strategy, Achievements and Perspectives
|
Garavelli, Marco
|
|
2005
|
116 |
1-3 |
p. 87-105
|
artikel
|
| 6 |
Coupled Cluster Theory with Emphasis on Selected New Developments
|
Christiansen, Ove
|
|
2005
|
116 |
1-3 |
p. 106-123
|
artikel
|
| 7 |
Detecting Reaction Pathways and Computing Reaction Rates in Condensed Phase
|
Consta, Styliani
|
|
2006
|
116 |
1-3 |
p. 373-382
|
artikel
|
| 8 |
Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry
|
Reiher, Markus
|
|
2005
|
116 |
1-3 |
p. 241-252
|
artikel
|
| 9 |
Electron transfer in environmental systems: a frontier for theoretical chemistry
|
Rosso, Kevin M.
|
|
2005
|
116 |
1-3 |
p. 124-136
|
artikel
|
| 10 |
Estimating the thermodynamics and kinetics of chlorinated hydrocarbon degradation
|
Bylaska, Eric J.
|
|
2005
|
116 |
1-3 |
p. 281-296
|
artikel
|
| 11 |
Exploring the photophysical behaviour of supramolecular systems: problems and perspectives
|
Ciofini, Ilaria
|
|
2005
|
116 |
1-3 |
p. 219-231
|
artikel
|
| 12 |
Extending the horizon: towards the efficient modeling of large biomolecular complexes in atomic detail
|
Feig, Michael
|
|
2005
|
116 |
1-3 |
p. 194-205
|
artikel
|
| 13 |
Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship
|
Xiong, Hui
|
|
2005
|
116 |
1-3 |
p. 338-346
|
artikel
|
| 14 |
Molecular Dynamics Simulation of Peptide Folding
|
Daura, Xavier
|
|
2005
|
116 |
1-3 |
p. 297-306
|
artikel
|
| 15 |
Molecular dynamics with quantum statistics: time correlation functions and weakly bound nano-clusters
|
Roy, Pierre-Nicholas
|
|
2005
|
116 |
1-3 |
p. 274-280
|
artikel
|
| 16 |
New Perspectives in Theoretical Chemistry
|
Cramer, Christopher J.
|
|
2005
|
116 |
1-3 |
p. 1
|
artikel
|
| 17 |
Novel perspectives in quantum dynamics
|
Gatti, Fabien
|
|
2005
|
116 |
1-3 |
p. 60-74
|
artikel
|
| 18 |
Predicting RNA secondary structure by free energy minimization
|
Mathews, David H.
|
|
2005
|
116 |
1-3 |
p. 160-168
|
artikel
|
| 19 |
Prediction of new inorganic molecules with quantum chemical methods
|
Gagliardi, Laura
|
|
2005
|
116 |
1-3 |
p. 307-315
|
artikel
|
| 20 |
Protein Folding Simulations: Combining Coarse-grained Models and All-atom Molecular Dynamics
|
Colombo, Giorgio
|
|
2005
|
116 |
1-3 |
p. 75-86
|
artikel
|
| 21 |
Pseudobond ab initio QM/MM approach and its applications to enzyme reactions
|
Zhang, Yingkai
|
|
2005
|
116 |
1-3 |
p. 43-50
|
artikel
|
| 22 |
Quantized Hamilton Dynamics
|
Prezhdo, Oleg V.
|
|
2005
|
116 |
1-3 |
p. 206-218
|
artikel
|
| 23 |
Quantum chemical modeling of enzyme active sites and reaction mechanisms
|
Himo, Fahmi
|
|
2005
|
116 |
1-3 |
p. 232-240
|
artikel
|
| 24 |
Quantum effects in ab-initio calculations of rate constants for chemical reactions occuring in the condensed phase
|
Schofield, Jeremy
|
|
2005
|
116 |
1-3 |
p. 18-30
|
artikel
|
| 25 |
Simulation of conformational transitions
|
van der Vaart, Arjan
|
|
2005
|
116 |
1-3 |
p. 183-193
|
artikel
|
| 26 |
Symbolic Algebra in Quantum Chemistry
|
Hirata, So
|
|
2005
|
116 |
1-3 |
p. 2-17
|
artikel
|
| 27 |
Theoretical and computational studies of vectorial processes in biomolecular systems
|
Cui, Q.
|
|
2005
|
116 |
1-3 |
p. 51-59
|
artikel
|
| 28 |
The SCC-DFTB method and its application to biological systems
|
Elstner, M.
|
|
2005
|
116 |
1-3 |
p. 316-325
|
artikel
|
| 29 |
The Thermodynamics of Folding of a β Hairpin Peptide Probed Through Replica Exchange Molecular Dynamics Simulations
|
Baumketner, Andrij
|
|
2005
|
116 |
1-3 |
p. 262-273
|
artikel
|
| 30 |
Time dependent solvation: a new frontier for quantum mechanical continuum models
|
Mennucci, Benedetta
|
|
2005
|
116 |
1-3 |
p. 31-42
|
artikel
|
| 31 |
Understanding the chemical physics of nucleation
|
Kathmann, Shawn M.
|
|
2005
|
116 |
1-3 |
p. 169-182
|
artikel
|
| 32 |
Valence Bond – Rebirth of the Phoenix or Relic from the Stone Age
|
Shurki, Avital
|
|
2006
|
116 |
1-3 |
p. 253-261
|
artikel
|
| 33 |
Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics
|
Rega, Nadia
|
|
2006
|
116 |
1-3 |
p. 347-354
|
artikel
|
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