TY - JOUR
T1 - Evolution of classical/quantum methodologies
T2 - Applications to oxide surfaces and interfaces
AU - Ellis, D. E.
AU - Warschkow, O.
N1 - Funding Information:
This research was supported by the US Department of Energy under Grant No. FG02 84ER45097. This work was also supported in part by the EMSI program of the National Science Foundation and the US Department of Energy Office of Science (CHE-9810378) at the Northwestern University Institute for Environmental Catalysis.
PY - 2003/3
Y1 - 2003/3
N2 - First-principles quantum chemical approaches have evolved in the direction of greater precision for describing properties of small molecules, and with reduced precision, to the description of macromolecules and extended systems. However, traditional methodologies are inadequate to meet the increasing demands for time- and temperature-dependent analyses of molecular and particulate structure - function relations. We describe several of the extant hybrid classical/quantum schemes which have been evolving to meet the challenge of bridging size scales from 1 to 1000 Å and time scales from 1 to 107 fs. The current state of affairs is illustrated with examples of applications to metal oxide surfaces and interfaces, and future trends are discussed.
AB - First-principles quantum chemical approaches have evolved in the direction of greater precision for describing properties of small molecules, and with reduced precision, to the description of macromolecules and extended systems. However, traditional methodologies are inadequate to meet the increasing demands for time- and temperature-dependent analyses of molecular and particulate structure - function relations. We describe several of the extant hybrid classical/quantum schemes which have been evolving to meet the challenge of bridging size scales from 1 to 1000 Å and time scales from 1 to 107 fs. The current state of affairs is illustrated with examples of applications to metal oxide surfaces and interfaces, and future trends are discussed.
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U2 - 10.1016/S0010-8545(03)00004-3
DO - 10.1016/S0010-8545(03)00004-3
M3 - Review article
AN - SCOPUS:0037718253
SN - 0010-8545
VL - 238-239
SP - 31
EP - 53
JO - Coordination Chemistry Reviews
JF - Coordination Chemistry Reviews
ER -