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Journal of Catalysis, ISSN 0021-9517, 01/2014, Volume 309, Issue C, pp. 397 - 407
In this work, we examine the thermochemistry of methanol synthesis intermediates using density functional theory (DFT) and analyze the methanol synthesis... 
Zinc oxide | DFT | Catalysis | Kinetics | MeOH | Phase diagram | GAS-SHIFT REACTION | ACTIVE-SITE | ZINC-OXIDE | ZNO SURFACE | CHEMISTRY, PHYSICAL | HETEROGENEOUS CATALYSIS | ADSORBATE-ADSORBATE INTERACTIONS | ENGINEERING, CHEMICAL | CU MODEL CATALYSTS | POLAR | OXIDE SURFACES | ELECTRONIC-STRUCTURE | Analysis | Methanol
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2009, Volume 131, Issue 7, pp. 2547 - 2560
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2012, Volume 2, Issue 2, pp. 204 - 220
Achieving highly accurate thermochemical predictions from relatively low levels of electronic structure theory has long been a goal of computational chemistry.... 
CONVENTIONAL STRAIN-ENERGY | STABILIZATION ENERGIES | THEORETICAL PREDICTIONS | COMPLETE BASIS-SET | COMPUTATIONAL THERMOCHEMISTRY | AB-INITIO THERMOCHEMISTRY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | CONVERTING ABINITIO ENERGIES | DENSITY-FUNCTIONAL THEORY | GAS-PHASE ACIDITY | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 07/2010, Volume 49, Issue 31, pp. 5242 - 5266
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/1999, Volume 111, Issue 5, pp. 1843 - 1856
Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation (Delta H-f(degrees)) of first- and second-row compounds to... 
TOTAL ATOMIZATION ENERGIES | SMALL POLYATOMIC-MOLECULES | WAVE-FUNCTIONS | COUPLED-CLUSTER SINGLES | CORRELATED MOLECULAR CALCULATIONS | HARMONIC FREQUENCIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL THEORY | G2 TEST SET | BASIS-SET CONVERGENCE | GAUSSIAN-BASIS SETS
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2007, Volume 111, Issue 20, pp. 4411 - 4421
Thermochemical data calculated using ab initio molecular orbital theory are reported for 16 BxNxHy compounds with x = 2, 3 and y >= 2x. Accurate gas-phase... 
DENSITY-FUNCTIONAL THEORIES | N-H COMPOUNDS | THERMODYNAMIC PROPERTIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | DIATOMIC DISSOCIATION-ENERGIES | INITIO DIRECT DYNAMICS | MOLECULAR-ORBITAL THEORY | THERMAL-DECOMPOSITION | ELECTRONIC-STRUCTURE THEORY | COUPLED-CLUSTER THEORY
Journal Article
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 06/2019, Volume 21, Issue 23, pp. 12468 - 12476
ABO(3-delta) perovskites are attractive candidates for high-temperature mixed ionic electronic conduction processes, due to their ability to produce mixed... 
OXYGEN | THERMODYNAMIC PROPERTIES | ENERGY | ENTHALPY | PROGRESS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGETICS | CHEMISTRY, PHYSICAL | OXIDES | SEPARATION | CENTERS | PRINCIPLES
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2017, Volume 19, Issue 48, pp. 32184 - 32215
We present the GMTKN55 benchmark database for general main group thermochemistry, kinetics and noncovalent interactions. Compared to its popular predecessor... 
Thermochemistry | Approximation | Communities | Chemical bonds | Benchmarks | Density functional theory | Dispersion
Journal Article
Journal Article
Thermochimica Acta, ISSN 0040-6031, 06/2014, Volume 585, pp. 10 - 15
Two potentially initiating explosive peroxides, diacetonediperoxide (DADP) and triacetonetriperoxide (TATP), were studied in respect to their thermochemical... 
Enthalpy of formation | Diacetonediperoxide (DADP) | Triacetonetriperoxide (TATP) | DENSITY-FUNCTIONAL THEORIES | CHEMISTRY, ANALYTICAL | EXPLOSIVES | ENTHALPIES | DECOMPOSITION | CHEMISTRY, PHYSICAL | COMPUTATION | TRIACETONE TRIPEROXIDE TATP | MOLECULES | Peroxides | Acetone
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2015, Volume 119, Issue 28, pp. 7810 - 7837
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2010, Volume 6, Issue 9, pp. 2872 - 2887
Journal Article