Novel perspectives in quantum dynamics (English)
- New search for: Gatti, F.
- New search for: Gatti, F.
In:
THEORETICAL CHEMISTRY ACCOUNTS
;
116
, 1-3
;
60-74
;
2006
-
ISSN:
- Article (Journal) / Print
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Title:Novel perspectives in quantum dynamics
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Contributors:Gatti, F. ( author )
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Published in:THEORETICAL CHEMISTRY ACCOUNTS ; 116, 1-3 ; 60-74
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Publisher:
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Publication date:2006-01-01
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Size:15 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 540
- Further information on Dewey Decimal Classification
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Classification:
DDC: 540 -
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Table of contents – Volume 116, Issue 1-3
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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New Perspectives in Theoretical ChemistryCramer, Christopher J. / Truhlar, Donald G. et al. | 2005
- 2
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Symbolic Algebra in Quantum ChemistryHirata, So et al. | 2006
- 18
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Quantum effects in ab-initio calculations of rate constants for chemical reactions occuring in the condensed phaseSchofield, Jeremy et al. | 2005
- 31
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Time dependent solvation: a new frontier for quantum mechanical continuum modelsMennucci, Benedetta et al. | 2005
- 43
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Pseudobond ab initio QM/MM approach and its applications to enzyme reactionsZhang, Yingkai et al. | 2005
- 51
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Theoretical and computational studies of vectorial processes in biomolecular systemsCui, Q. et al. | 2006
- 60
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Novel perspectives in quantum dynamicsGatti, Fabien et al. | 2005
- 75
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Protein Folding Simulations: Combining Coarse-grained Models and All-atom Molecular DynamicsColombo, Giorgio / Micheletti, Cristian et al. | 2005
- 87
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Computational Organic Photochemistry: Strategy, Achievements and PerspectivesGaravelli, Marco et al. | 2006
- 106
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Coupled Cluster Theory with Emphasis on Selected New DevelopmentsChristiansen, Ove et al. | 2005
- 124
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Electron transfer in environmental systems: a frontier for theoretical chemistryRosso, Kevin M. / Dupuis, Michel et al. | 2005
- 137
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Carbohydrates and quantum chemistry: how useful is this combination?Silva, Clarissa O. da et al. | 2005
- 148
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A first principles approach to optimal controlGonzález, Leticia / Full, Jürgen et al. | 2005
- 160
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Predicting RNA secondary structure by free energy minimizationMathews, David H. et al. | 2005
- 169
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Understanding the chemical physics of nucleationKathmann, Shawn M. et al. | 2005
- 183
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Simulation of conformational transitionsvan der Vaart, Arjan et al. | 2006
- 194
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Extending the horizon: towards the efficient modeling of large biomolecular complexes in atomic detailFeig, Michael / Chocholoušová, Jana / Tanizaki, Seiichiro et al. | 2005
- 206
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Quantized Hamilton DynamicsPrezhdo, Oleg V. et al. | 2005
- 219
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Exploring the photophysical behaviour of supramolecular systems: problems and perspectivesCiofini, Ilaria et al. | 2005
- 232
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Quantum chemical modeling of enzyme active sites and reaction mechanismsHimo, Fahmi et al. | 2005
- 241
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Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistryReiher, Markus et al. | 2006
- 253
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Valence Bond – Rebirth of the Phoenix or Relic from the Stone AgeShurki, Avital et al. | 2006
- 262
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The Thermodynamics of Folding of a β Hairpin Peptide Probed Through Replica Exchange Molecular Dynamics SimulationsBaumketner, Andrij / Shea, Joan-Emma et al. | 2005
- 274
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Molecular dynamics with quantum statistics: time correlation functions and weakly bound nano-clustersRoy, Pierre-Nicholas et al. | 2005
- 281
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Estimating the thermodynamics and kinetics of chlorinated hydrocarbon degradationBylaska, Eric J. et al. | 2005
- 297
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Molecular Dynamics Simulation of Peptide FoldingDaura, Xavier et al. | 2005
- 307
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Prediction of new inorganic molecules with quantum chemical methodsGagliardi, Laura et al. | 2005
- 316
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The SCC-DFTB method and its application to biological systemsElstner, M. et al. | 2005
- 326
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Ab initio dynamics with wave-packets and density matricesIyengar, Srinivasan S. et al. | 2005
- 338
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Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski RelationshipXiong, Hui / Crespo, Alejandro / Marti, Marcelo / Estrin, Dario / Roitberg, Adrian E. et al. | 2006
- 347
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Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular DynamicsRega, Nadia et al. | 2006
- 355
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Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systemsWebb, Simon P. et al. | 2005
- 373
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Detecting Reaction Pathways and Computing Reaction Rates in Condensed PhaseConsta, Styliani et al. | 2006