Works matching IS 1432881X AND DT 2006 AND VI 116 AND IP 1-3
Results: 33
Pseudobond ab initio QM/MM approach and its applications to enzyme reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 43, doi. 10.1007/s00214-005-0008-x
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Time dependent solvation: a new frontier for quantum mechanical continuum models.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 31, doi. 10.1007/s00214-005-0021-0
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Ab initio dynamics with wave-packets and density matrices.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 326, doi. 10.1007/s00214-005-0010-3
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Electron transfer in environmental systems: a frontier for theoretical chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 124, doi. 10.1007/s00214-005-0016-x
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Quantum effects in ab-initio calculations of rate constants for chemical reactions occuring in the condensed phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 18, doi. 10.1007/s00214-005-0017-9
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Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 241, doi. 10.1007/s00214-005-0003-2
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Quantum chemical modeling of enzyme active sites and reaction mechanisms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 232, doi. 10.1007/s00214-005-0012-1
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Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 355, doi. 10.1007/s00214-005-0011-2
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Novel perspectives in quantum dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 60, doi. 10.1007/s00214-005-0023-y
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A first principles approach to optimal control.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 148, doi. 10.1007/s00214-005-0035-7
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Predicting RNA secondary structure by free energy minimization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 160, doi. 10.1007/s00214-005-0027-7
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Exploring the photophysical behaviour of supramolecular systems: problems and perspectives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 219, doi. 10.1007/s00214-005-0038-4
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Quantized Hamilton Dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 206, doi. 10.1007/s00214-005-0032-x
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Molecular dynamics with quantum statistics: time correlation functions and weakly bound nano-clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 274, doi. 10.1007/s00214-005-0065-1
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Estimating the thermodynamics and kinetics of chlorinated hydrocarbon degradation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 281, doi. 10.1007/s00214-005-0042-8
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Understanding the chemical physics of nucleation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 169, doi. 10.1007/s00214-005-0018-8
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Carbohydrates and quantum chemistry: how useful is this combination?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 137, doi. 10.1007/s00214-005-0061-5
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Extending the horizon: towards the efficient modeling of large biomolecular complexes in atomic detail.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 194, doi. 10.1007/s00214-005-0062-4
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New Perspectives in Theoretical Chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 1, doi. 10.1007/s00214-005-0040-x
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The Thermodynamics of Folding of a β Hairpin Peptide Probed Through Replica Exchange Molecular Dynamics Simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 262, doi. 10.1007/s00214-005-0041-9
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Molecular Dynamics Simulation of Peptide Folding.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 297, doi. 10.1007/s00214-005-0070-4
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Protein Folding Simulations: Combining Coarse-grained Models and All-atom Molecular Dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 75, doi. 10.1007/s00214-005-0026-8
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Prediction of new inorganic molecules with quantum chemical methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 307, doi. 10.1007/s00214-005-0031-y
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The SCC-DFTB method and its application to biological systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 316, doi. 10.1007/s00214-005-0066-0
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Coupled Cluster Theory with Emphasis on Selected New Developments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 106, doi. 10.1007/s00214-005-0037-5
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Theoretical and computational studies of vectorial processes in biomolecular systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 51, doi. 10.1007/s00214-005-0022-z
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Symbolic Algebra in Quantum Chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 2, doi. 10.1007/s00214-005-0029-5
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Simulation of conformational transitions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 183, doi. 10.1007/s00214-005-0004-1
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Computational Organic Photochemistry: Strategy, Achievements and Perspectives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 87, doi. 10.1007/s00214-005-0030-z
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Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 338, doi. 10.1007/s00214-005-0072-2
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Valence Bond – Rebirth of the Phoenix or Relic from the Stone Age.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 253, doi. 10.1007/s00214-005-0071-3
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Detecting Reaction Pathways and Computing Reaction Rates in Condensed Phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 373, doi. 10.1007/s00214-005-0033-9
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Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 347, doi. 10.1007/s00214-006-0076-6
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