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Ser133 phosphate-KIX interactions in the CREB-CBP complex: an ab initio molecular dynamics study

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Ser133 phosphate-KIX interactions in the CREB-CBP complex: an ab initio molecular dynamics study

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First principles computational chemistry predictions of equilibrium and kinetic constants for electrophilic reactions in water

Dynamic flexoelectric effect in perovskites from first-principles calculations

Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Mode-specific reactivity of CH4 on Pt(110)-(1×2): The concerted role of stretch and bend excitation

Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)

3D Imaging of the Fermi Surface by Thermal Diffuse Scattering

Basal and prism dislocation cores in magnesium: comparison of first-principles and embedded-atom-potential methods predictions

Density functional theory study of Ir atom deposited on gamma-Al2O3 (001) surface

Stability of helium bubbles in alpha-iron: A molecular dynamics study