• Publications
  • Influence
Dependency of bulk chlorine decay rates on flow velocity in water distribution networks
Understanding chlorine residual decay kinetics and the factors that influence them are essential for such current tasks as siting chlorination facilities, dosage optimisation, choice of samplingExpand
  • 36
  • 3
A quantum model Hamiltonian to treat reactions of the type X+YCZ3→XY+CZ3: Application to O(3P)+CH4→OH+CH3
In this paper we present a model Hamiltonian to treat the dynamics of reactions of the general type X+YCZ3→XY+CZ3, where the CZ3 group has C3v symmetry. The main assumption of the model is that CZ3Expand
  • 84
  • 1
QM/MM Molecular Dynamics Study of the Galactopyranose → Galactofuranose Reaction Catalysed by Trypanosoma cruzi UDP-Galactopyranose Mutase
The enzyme UDP-Galactopyranose Mutase (UGM) catalyses the conversion of galactopyranose into galactofuranose. It is known to be critical for the survival and proliferation of several pathogenicExpand
  • 5
  • 1
  • PDF
The effect of the symmetric and asymmetric stretching vibrations on the CH3D+O(3P)→CH3+OD reaction
Abstract We report calculations on the CH 3 D + O ( 3 P )→ CH 3 + OD reaction using a reduced dimensionality model with four degrees of freedom. The model has already been used to evaluate the effectExpand
  • 17
  • 1
Free‐energy computations identify the mutations required to confer trans‐sialidase activity into Trypanosoma rangeli sialidase
Trypanosoma rangeli's sialidase (TrSA) and Trypanosoma cruzi's trans‐sialidase (TcTS) are members of the glycoside hydrolase family 33 (GH‐33). They share 70% of sequence identity and theirExpand
  • 14
  • 1
Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane.
Extending the fully quantum-state-resolved description of elementary chemical reactions beyond three or four atom systems is a crucial issue in fundamental chemical research. Reactions of methaneExpand
  • 45
  • PDF
Quantum scattering and quasi-classical trajectory calculations for the H2+OH⇌H2O+H reaction on a new potential surface
Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for theOH+H2⇌H2O+H reaction. An arrangement channel hyperspherical coordinate method is used. A newExpand
  • 74
Rate constants for the CH4 + H → CH3 + H2 reaction calculated with a generalized reduced-dimensionality method
We present calculations of rate constants for the CH 4 + H → CH 3 + H 2 reaction. Calculations were performed using a reduced-dimensionality model with four degrees of freedom and two differentExpand
  • 36
Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction.
The mode specific reactivity of the F + CHD3 → HF + CD3 reaction is investigated using an eight-dimensional quantum dynamical model on a recently developed ab initio based full-dimensional potentialExpand
  • 33
Quantum dynamics of the Walden inversion reaction Cl−+CH3Cl→ClCH3+Cl−
Quantum scattering calculations on the SN2 reaction Cl−+CH3Cl→ClCH3+Cl− are reported. The rotating bond approximation (RBA) has been adapted so that three degrees of freedom including the C–ClExpand
  • 75