@article{lee_asciutto_babin_sagui_darden_roland_2006, title={Deprotonation of solvated formic acid: Car-Parrinello and metadynamics simulations}, volume={110}, ISSN={["1520-5207"]}, DOI={10.1021/jp055809i}, abstractNote={The deprotonation of solvated formic acid was investigated theoretically with ab initio simulations. With the Car-Parrinello method, deprotonation and reprotonation by means of a proton wire were observed. The microscopics of these reactions were analyzed, and reveal the key role played by nearby water molecules in catalyzing the reactions. A constrained molecular dynamics calculation was carried out to estimate the dissociation free energy. Deprotonation of formic acid was further investigated with the recently developed metadynamics method using the formic acid oxygen coordination numbers as the collective variables. The determined free-energy landscape gives barriers similar to that obtained with the constrained free-energy calculation.}, number={5}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Lee, JG and Asciutto, E and Babin, V and Sagui, C and Darden, T and Roland, C}, year={2006}, month={Feb}, pages={2325–2331} }
 @article{asciutto_sagui_2005, title={Exploring intramolecular reactions in complex systems with metadynamics: The case of the malonate anions}, volume={109}, ISSN={["1089-5639"]}, DOI={10.1021/jp053428z}, abstractNote={We have determined the optimized structures, relative energies and intramolecular reactions for two anionic forms of malonic acid, anion malonate(-1) (HO(2)CCH(2)CO(2)(-)) and malonate(-2) ((-)O(2)CCH(2)CO(2)(-)). For this purpose we employed accurate quantum chemistry calculations using second-order Möller-Plesset perturbation theory and Density Functional Theory with an aug'-cc-p-VTZ basis set to determine the structures and energies, and a novel metadynamics method based on Car-Parrinello molecular dynamics for the thermal reactions. For both malonates, we found new isomers (keto and enol structures) characterized by CO(2) rotations and intramolecular proton transfers. These proton transfers characterize the keto-enol tautomerism that takes place both in the monoanion and dianion. In all cases, the keto tautomer is the more stable configuration. The metadynamics method allows the system to explore the potential energy surface in a few picoseconds, crossing activation barriers of 20-50 kcal/mol.}, number={34}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, author={Asciutto, E and Sagui, C}, year={2005}, month={Sep}, pages={7682–7687} }
 @article{sagui_asciutto_roland_2005, title={New and exotic self-organized patterns for modulated nanoscale systems}, volume={5}, ISSN={["1530-6992"]}, DOI={10.1021/nl048224t}, abstractNote={The self-assembled domain patterns of modulated systems are the result of competing short-range attractive and long-range repulsive interactions found in diverse physical and chemical systems. From an application point of view, there is considerable interest in these domain patterns, as they form templates suitable for the fabrication of nanostructures. In this work we have generated a variety of new and exotic patterns, which represent either metastable or glassy states. These patterns arise as a compromise between the required equilibrium modulation period and the strain resulting from topologically constrained trajectories in phase space that effectively preclude the equilibrium configuration.}, number={2}, journal={NANO LETTERS}, author={Sagui, C and Asciutto, E and Roland, C}, year={2005}, month={Feb}, pages={389–395} }
 @article{asciutto_roland_sagui_2005, title={Self-assembled patterns and strain-induced instabilities for modulated systems}, volume={72}, ISSN={["1550-2376"]}, DOI={10.1103/physreve.72.021504}, abstractNote={The self-assembled domain patterns of modulated systems are characteristic of a wide variety of chemical and physical systems, and are the result of competing interactions. From a technological point of view, there is considerable interest in these domain patterns, as they form suitable templates for the fabrication of nanostructures. We have analyzed the domains and instabilities that form in modulated systems, and show that a large variety of patterns--based on long-lived metastable or glassy states--may be formed as a compromise between the required equilibrium modulation period and the strain present in the system. The strain results from topologically constrained trajectories in phase space, that effectively preclude the equilibrium configuration.}, number={2}, journal={PHYSICAL REVIEW E}, author={Asciutto, E and Roland, C and Sagui, C}, year={2005}, month={Aug} }