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Theoretical Study of Hydrogenation of Thiouracils and Their Base Pairs with Adenine
British Library Conference Proceedings | 2004| -
Ab Initio Study of the Ammonia-Ammonia Dimer: BSSE-Free Structures and Intermolecular Harmonic Vibrational Frequencies
British Library Conference Proceedings | 2004| -
Periodic Approach to the Electronic Structure and Magnetic Coupling in KCuF~3, K~2CuF~4, and Sr~2CuO~2Cl~2 Low-Dimensional Magnetic Systems
British Library Conference Proceedings | 2004| -
Magnetic Interactions in Nonalternant Mixed Molecular Radical Crystals and Mixed Ion Radical Crystals
British Library Conference Proceedings | 2004| -
Hybrid QM/MM Embedding Approach for the Treatment of Localized Surface States in Ionic Materials
British Library Conference Proceedings | 2004| -
First-Principle Calculations for the Active Centers in Vanadium-Containing Chloroperoxidase and its Functional Models: Geometrical and Spectral Properties
British Library Conference Proceedings | 2004| -
Exploration of the Free-Energy Surface of a Three-Helix Peptide with Stochastic Optimization Methods
British Library Conference Proceedings | 2004| -
Simulation of Liquid Water Using a High-Rank Quantum Topological Electrostatic Potential
British Library Conference Proceedings | 2004| -
Quantum Dynamics of Clusters on Experimental Potential Energy Surfaces: Triplet and Quintet O~2-O~2 Surfaces and Dimers of para-N~2 with ortho- and para-N~2 and with O~2
British Library Conference Proceedings | 2004| -
Analytic-Numerical Approach to Calculate Electronic Nonadiabatic Coupling Terms: Study of the C~2H Molecule and the H~2 + H System
British Library Conference Proceedings | 2004| -
Rotational and Alignment Effects in a Wave Packet Calculation for the Cl + H~2 Reaction
British Library Conference Proceedings | 2004| -
Quantum Dynamical Manifolds: Pair States in High-Temperature Superconductivity
British Library Conference Proceedings | 2004| -
Ab-Initio Study of the Structural Phase Transition of SrSe and SrTe Under Pressure
British Library Conference Proceedings | 2004| -
Orientational Ordering in Physisorbed Molecular Layers Induced by Surface Geometry and Confinement
British Library Conference Proceedings | 2004| -
Computing Enthalpy-Entropy Interplay for Isomeric Fullerenes
British Library Conference Proceedings | 2004| -
Computations of the Catalytic Effects in the Stone-Wales Fullerene Isomerizations: N and CN Agents
British Library Conference Proceedings | 2004| -
Magnetically Quantized Continuum Distorted-Wave Theory in Atomic and Molecular Collisions
British Library Conference Proceedings | 2004|
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