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Aluminum nanocrystals as a plasmonic photocatalyst for hydrogen dissociation
Hydrogen dissociation is a critical step in many hydrogenation reactions central to industrial
chemical production and pollutant removal. This step typically utilizes the favorable band …
chemical production and pollutant removal. This step typically utilizes the favorable band …
Ab initio kinetics of hydrogen abstraction from methyl acetate by hydrogen, methyl, oxygen, hydroxyl, and hydroperoxy radicals
The kinetics of hydrogen abstraction by five radicals (H, O (3 P), OH, CH3, and HO2) from
methyl acetate (MA) is investigated theoretically in order to gain further understanding of …
methyl acetate (MA) is investigated theoretically in order to gain further understanding of …
Ab Initio Reaction Kinetics of CH3OĊ(O) and ĊH2OC(O)H Radicals
The dissociation and isomerization kinetics of the methyl ester combustion intermediates
methoxycarbonyl radical (CH3OĊ ( O)) and (formyloxy) methyl radical (ĊH2OC ( O) …
methoxycarbonyl radical (CH3OĊ ( O)) and (formyloxy) methyl radical (ĊH2OC ( O) …
Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate
The kinetics of hydrogen abstraction by five radicals (H, CH3, O (3P), OH, and HO2) from a
biodiesel surrogate, methyl propanoate (MP), is theoretically investigated. We employ high …
biodiesel surrogate, methyl propanoate (MP), is theoretically investigated. We employ high …
Bond Dissociation Energies of C10 and C18 Methyl Esters from Local Multireference Averaged-Coupled Pair Functional Theory
VB Oyeyemi, JM Dieterich, DB Krisiloff… - The Journal of …, 2015 - ACS Publications
We previously developed a fast, local, reduced scaling Cholesky-decomposed
multireference averaged-coupled pair functional (CD-LMRACPF2) method, which takes …
multireference averaged-coupled pair functional (CD-LMRACPF2) method, which takes …
Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals
The unimolecular dissociation and isomerization kinetics of the three methyl propanoate
(MP) radicals, CH3CH2C (O) OĊH2 (MP-m), CH3ĊHC (O) OCH3 (MP-α), and ĊH2CH2C …
(MP) radicals, CH3CH2C (O) OĊH2 (MP-m), CH3ĊHC (O) OCH3 (MP-α), and ĊH2CH2C …
Ab Initio Unimolecular Reaction Kinetics of CH2C(O)OCH3 and CH3C(O)OCH2 Radicals
The unimolecular dissociation and isomerization kinetics of the methyl ester combustion
intermediates methoxycarbonylmethyl (CH2C ( O) OCH3) and acetyloxylmethyl (CH3C ( …
intermediates methoxycarbonylmethyl (CH2C ( O) OCH3) and acetyloxylmethyl (CH3C ( …
Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization
JM Dieterich, EA Carter - Computational and Theoretical Chemistry, 2015 - Elsevier
We present different integral-direct implementations in a local Cholesky-decomposed multi-
reference configuration interaction framework. We discuss their performance, parallel …
reference configuration interaction framework. We discuss their performance, parallel …
Performance analysis of open‐source distributed file systems for practical large‐scale molecular ab initio, density functional theory, and GW + BSE calculations
Application of conventional post‐Hartree–Fock theory, density functional theory, and GW+
BSE theory, on chemical and biological problems of growing molecular scale, has created a …
BSE theory, on chemical and biological problems of growing molecular scale, has created a …
Publications of Mark S. Gordon
MS Gordon - The Journal of Physical Chemistry A, 2017 - ACS Publications
Publications of Mark S. Gordon | The Journal of Physical Chemistry A ACS ACS Publications
C&EN CAS Find my institution Log In The Journal of Physical Chemistry A ACS Publications. Most …
C&EN CAS Find my institution Log In The Journal of Physical Chemistry A ACS Publications. Most …