Zobrazeno 1 - 10
of 89
pro vyhledávání: '"Owen, Cameron J."'
Autor:
Owen, Cameron J., Marcella, Nicholas, O'Connor, Christopher R., Kim, Taek-Seung, Shimogawa, Ryuichi, Xie, Clare Yijia, Nuzzo, Ralph G., Frenkel, Anatoly I., Reece, Christian, Kozinsky, Boris
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are correlated with
Externí odkaz:
http://arxiv.org/abs/2407.13643
Autor:
Owen, Cameron J., Russotto, Lorenzo, O'Connor, Christopher R., Marcella, Nicholas, Johansson, Anders, Musaelian, Albert, Kozinsky, Boris
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-component systems have been shown to result in higher product yields, improved
Externí odkaz:
http://arxiv.org/abs/2407.13607
Autor:
Falletta, Stefano, Cepellotti, Andrea, Johansson, Anders, Tan, Chuin Wei, Musaelian, Albert, Owen, Cameron J., Kozinsky, Boris
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we implement
Externí odkaz:
http://arxiv.org/abs/2403.17207
Autor:
Owen, Cameron J., Naghdi, Amirhossein D., Johansson, Anders, Massa, Dario, Papanikolaou, Stefanos, Kozinsky, Boris
Crystal dislocation dynamics, especially at high temperatures, represents a subject where experimental phenomenological input is commonly required, and parameter-free predictions, starting from quantum methods, have been beyond reach. This is especia
Externí odkaz:
http://arxiv.org/abs/2401.04359
Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation a
Externí odkaz:
http://arxiv.org/abs/2308.07311
Autor:
Owen, Cameron J., Marcella, Nicholas, Xie, Yu, Vandermause, Jonathan, Frenkel, Anatoly I., Nuzzo, Ralph G., Kozinsky, Boris
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in diameter, commo
Externí odkaz:
http://arxiv.org/abs/2306.00901
Autor:
Owen, Cameron J., Torrisi, Steven B., Xie, Yu, Batzner, Simon, Bystrom, Kyle, Coulter, Jennifer, Musaelian, Albert, Sun, Lixin, Kozinsky, Boris
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress predictions across
Externí odkaz:
http://arxiv.org/abs/2302.12993
Autor:
Johansson, Anders, Xie, Yu, Owen, Cameron J., Lim, Jin Soo, Sun, Lixin, Vandermause, Jonathan, Kozinsky, Boris
Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of atoms has been achieved for the heterogeneous catalytic system of H$_2$/Pt(111) using the FLARE Bayesian force field. This achievement provides accelerated tim
Externí odkaz:
http://arxiv.org/abs/2204.12573
Autor:
Musaelian, Albert, Batzner, Simon, Johansson, Anders, Sun, Lixin, Owen, Cameron J., Kornbluth, Mordechai, Kozinsky, Boris
A simultaneously accurate and computationally efficient parametrization of the energy and atomic forces of molecules and materials is a long-standing goal in the natural sciences. In pursuit of this goal, neural message passing has lead to a paradigm
Externí odkaz:
http://arxiv.org/abs/2204.05249
Accurate modeling of chemically reactive systems has traditionally relied on either expensive ab initio approaches or flexible bond-order force fields such as ReaxFF that require considerable time, effort, and expertise to parameterize. Here, we intr
Externí odkaz:
http://arxiv.org/abs/2106.01949