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A field which employs computers to model and study chemical systems and chemical behavior, using various models, from approximations of the Schrödinger equation to Monte-Carlo simulations, to modeling with differential equations.

17
votes
2answers
Generally $\ce{H^+}$ ions in water remain in the form of hydronium ions ($\ce{H3O+}$), and not as "free" aqueous protons, as far as I've been taught. My question: is this always the case, even when c …
asked Feb 24 '16 by Sangkha Borah
1
vote
1answer
What do we mean by "Nuclear zero-point energy" and "quantum delocalization effects" of water molecules ? It's said that without these effects "water" becomes somewhat unbounded, which is not very well …
asked Feb 26 '16 by Sangkha Borah
3
votes
1answer
How can one calculate pKa values from first principle calculations, static or dynamics? I have encountered some works using CPMD where people try to find pKa values from -(i) constrained Molecular Dy …
asked Feb 23 '16 by Sangkha Borah
3
votes
1answer
How can we check whether or not the power spectra (vibrational density of states) calculated by taking the Fourier transform of the velocity auto-correlation function (VACF) from a molecular dynamics …
asked Aug 18 '16 by Sangkha Borah