New Perspectives in Theoretical Chemistry Christopher J. CramerDonald G. Truhlar Editorial 15 December 2005 Pages: 1 - 1
Quantum effects in ab-initio calculations of rate constants for chemical reactions occuring in the condensed phase Jeremy Schofield Regular Article 04 November 2005 Pages: 18 - 30
Time dependent solvation: a new frontier for quantum mechanical continuum models Benedetta Mennucci Regular Article 15 October 2005 Pages: 31 - 42
Pseudobond ab initio QM/MM approach and its applications to enzyme reactions Yingkai Zhang Regular Article 08 October 2005 Pages: 43 - 50
Theoretical and computational studies of vectorial processes in biomolecular systems Q. Cui Regular Article 03 January 2006 Pages: 51 - 59
Protein Folding Simulations: Combining Coarse-grained Models and All-atom Molecular Dynamics Giorgio ColomboCristian Micheletti Regular Article 21 December 2005 Pages: 75 - 86
Computational Organic Photochemistry: Strategy, Achievements and Perspectives Marco Garavelli Regular Article 06 January 2006 Pages: 87 - 105
Coupled Cluster Theory with Emphasis on Selected New Developments Ove Christiansen Regular Article 23 December 2005 Pages: 106 - 123
Electron transfer in environmental systems: a frontier for theoretical chemistry Kevin M. RossoMichel Dupuis Regular Article 19 October 2005 Pages: 124 - 136
Carbohydrates and quantum chemistry: how useful is this combination? Clarissa O. da Silva Regular Article 15 December 2005 Pages: 137 - 147
A first principles approach to optimal control Leticia GonzálezJürgen Full Regular Article 02 December 2005 Pages: 148 - 159
Predicting RNA secondary structure by free energy minimization David H. Mathews Regular Article 03 December 2005 Pages: 160 - 168
Understanding the chemical physics of nucleation Shawn M. Kathmann Regular Article 15 December 2005 Pages: 169 - 182
Simulation of conformational transitions Arjan van der Vaart Regular Article 10 January 2006 Pages: 183 - 193
Extending the horizon: towards the efficient modeling of large biomolecular complexes in atomic detail Michael FeigJana ChocholoušováSeiichiro Tanizaki Regular Article 15 December 2005 Pages: 194 - 205
Exploring the photophysical behaviour of supramolecular systems: problems and perspectives Ilaria Ciofini OriginalPaper 06 December 2005 Pages: 219 - 231
Quantum chemical modeling of enzyme active sites and reaction mechanisms Fahmi Himo Regular Article 15 November 2005 Pages: 232 - 240
Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry Markus Reiher Regular Article 14 January 2006 Pages: 241 - 252
Valence Bond – Rebirth of the Phoenix or Relic from the Stone Age Avital Shurki Regular Article 21 February 2006 Pages: 253 - 261
The Thermodynamics of Folding of a β Hairpin Peptide Probed Through Replica Exchange Molecular Dynamics Simulations Andrij BaumketnerJoan-Emma Shea Regular Article 17 December 2005 Pages: 262 - 273
Molecular dynamics with quantum statistics: time correlation functions and weakly bound nano-clusters Pierre-Nicholas Roy Regular Article 17 December 2005 Pages: 274 - 280
Estimating the thermodynamics and kinetics of chlorinated hydrocarbon degradation Eric J. Bylaska Regular Article 16 December 2005 Pages: 281 - 296
Molecular Dynamics Simulation of Peptide Folding Xavier Daura Regular Article 21 December 2005 Pages: 297 - 306
Prediction of new inorganic molecules with quantum chemical methods Laura Gagliardi Regular Article 21 December 2005 Pages: 307 - 315
The SCC-DFTB method and its application to biological systems M. Elstner Regular Article 23 December 2005 Pages: 316 - 325
Ab initio dynamics with wave-packets and density matrices Srinivasan S. Iyengar Regular Article 19 October 2005 Pages: 326 - 337
Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship Hui XiongAlejandro CrespoAdrian E. Roitberg Regular Article 06 January 2006 Pages: 338 - 346
Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics Nadia Rega Regular Article 17 February 2006 Pages: 347 - 354
Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systems Simon P. Webb Regular Article 24 November 2005 Pages: 355 - 372
Detecting Reaction Pathways and Computing Reaction Rates in Condensed Phase Styliani Consta Regular Article 26 January 2006 Pages: 373 - 382
