Search Results - "Frantzov, Damyan"

Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets by Sorathia, Kesha, Frantzov, Damyan, Tew, David P.

“…Computation of heats of reaction of large molecules is now feasible using the domain-based pair natural orbital (PNO)-coupled-cluster singles, doubles, and…”
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Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide by El-Machachi, Zakariya, Frantzov, Damyan, Nijamudheen, A, Zarrouk, Tigany, Caro, Miguel A, Deringer, Volker L

“…Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and…”
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Accelerated First‐Principles Exploration of Structure and Reactivity in Graphene Oxide by El‐Machachi, Zakariya, Frantzov, Damyan, Nijamudheen, A., Zarrouk, Tigany, Caro, Miguel A., Deringer, Volker L.

“…Abstract Graphene oxide (GO) materials are widely studied, and yet their atomic‐scale structures remain to be fully understood. Here we show that the chemical…”
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Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets by Sorathia, Kesha, Frantzov, Damyan, Tew, David P

“…Computation of heats of reaction of large molecules is now feasible using domain-based PNO-CCSD(T) theory. However, to obtain agreement within 1~kcal/mol of…”
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Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide by El-Machachi, Zakariya, Frantzov, Damyan, Nijamudheen, A, Zarrouk, Tigany, Caro, Miguel A, Deringer, Volker L

“…Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and…”
Get full text