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- Maurice de Koning
- The Journal of chemical physics
- 2005

We consider the issue of optimizing linear-regime nonequilibrium simulations to estimate free-energy differences. In particular, we focus on the problem of finding the best-possible driving function lambda(t) that, for a given thermodynamic path, simulation algorithm, and amount of computational effort, minimizes dissipation. From the… (More)

- Wei Cai, Malvin H Kalos, Maurice de Koning, Vasily V Bulatov
- Physical review. E, Statistical, nonlinear, and…
- 2002

We present an importance sampling technique for enhancing the efficiency of sampling rare transition events in Markov processes. Our approach is based on the design of an importance function by which the absolute probability of sampling a successful transition event is significantly enhanced, while preserving the relative probabilities among different… (More)

- Maurice de Koning, Alex Antonelli, Antonio J R da Silva, A Fazzio
- Physical review letters
- 2006

We present a first-principles study of the molecular vacancy and three distinct molecular interstitial structures in ice Ih. The results indicate that, due to its bonding to the surrounding hydrogen-bond network, the bond-center (Bc) configuration is the favored molecular interstitial in ice Ih. A comparison between the vacancy and the Bc interstitial… (More)

- Maurice de Koning, Alex Antonelli
- The journal of physical chemistry. B
- 2007

We present a density-function theory (DFT) study of Bjerrum-defect trapping centers involving the molecular vacancy in ice Ih. As a first step, we compute the intrinsic migration barrier to D-defect motion using the nudged elastic band (NEB) method and find them to be of the same order of magnitude as the energy barriers involving intrinsic L-defect motion.… (More)

- Maurice de Koning, Alex Antonelli, Antonio J R da Silva, A Fazzio
- Physical review letters
- 2006

We present a first-principles study of the structure and energetics of Bjerrum defects in ice Ih and compare the results to experimental electrical conductivity data. While the DFT result for the activation energy is in good agreement with experiment, we find that its two components have quite different values. Aside from providing new insight into the… (More)

- Maurice de Koning, Alex Antonelli
- The Journal of chemical physics
- 2008

We present a model for the determination of the thermal equilibrium concentrations of Bjerrum defects, molecular point defects, and their aggregates in ice I(h). First, using a procedure which minimizes the free energy of an ice crystal with respect to the numbers of defect species, we derive a set of equations for the equilibrium concentrations of free… (More)

- Maurice de Koning, Wei Cai, Vasily V Bulatov
- Physical review letters
- 2003

Direct atomistic simulations of dislocation multiplication in fcc aluminum reveal an unexpected mechanism, in which a Frank-Read source emits dislocations with Burgers vectors different from that of the source itself. The mechanism is traced to a spontaneous nucleation of partial dislocation loops within the stacking fault. Understanding and a quantitative… (More)

- Maurice de Koning, Wei Cai, Babak Sadigh, Tomas Oppelstrup, Malvin H Kalos, Vasily V Bulatov
- The Journal of chemical physics
- 2005

We develop a general theoretical framework for the recently proposed importance sampling method for enhancing the efficiency of rare-event simulations [W. Cai, M. H. Kalos, M. de Koning, and V. V. Bulatov, Phys. Rev. E 66, 046703 (2002)], and discuss practical aspects of its application. We define the success/fail ensemble of all possible successful and… (More)

- Pedro Augusto Franco Pinheiro Moreira, Maurice de Koning
- The journal of physical chemistry. A
- 2013

We investigate the uptake of HCl and HF at lattice vacancies in ice Ih as a function of their distance to the basal-plane surface layer using density-functional theory calculations. The results for HCl display large dispersions in the binding-energy results due to the appearance of distinct dissociation states. The layer-averaged results suggest that the… (More)

- Maurice de Koning, Adalberto Fazzio, Antônio José Roque da Silva, Alex Antonelli
- Physical chemistry chemical physics : PCCP
- 2016

The water-solvated excess electron (EE) is a key chemical agent whose hallmark signature, its asymmetric optical absorption spectrum, continues to be a topic of debate. While nearly all investigation has focused on the liquid-water solvent, the fact that the crystalline-water solvated EE shows a very similar visible absorption pattern has remained largely… (More)