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ChemPhysChem, ISSN 1439-4235, 11/2016, Volume 17, Issue 21, pp. 3390 - 3394
Cosmic siliceous dust grains are involved in the synthesis of H2 in the inter‐stellar medium. In this work, the dust grain siliceous surface is represented by... 
hydrogen | heterogeneous catalysis | computational chemistry | supported catalysts | astrochemistry | Heterogeneous catalysis | Thermodynamics | Computer-generated environments | Computer simulation | Hydrogen | Analysis | Models
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2015, Volume 119, Issue 4, pp. 815 - 815
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2017, Volume 147, Issue 23, p. 234303
High accuracy electronic structure computations for small transition metal-containing molecules have been a long term challenge. Due to coupling between... 
SYSTEM | TENTATIVE DETECTION | 1ST | FENC | LASER SPECTROSCOPY | MICROWAVE | AB-INITIO | LINE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | ELECTRONIC-STRUCTURE | Coupling (molecular) | Organic chemistry | Electron states | Properties (attributes) | Electronic structure | Quantum chemistry | Molecular structure | Relativity | Predictions | Anharmonicity | Wave functions
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2012, Volume 8, Issue 2, pp. 460 - 468
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 10/2017, Volume 38, Issue 28, pp. 2430 - 2438
Journal Article
Organometallics, ISSN 0276-7333, 03/2012, Volume 31, Issue 5, pp. 1664 - 1672
The recently reported metalation/transmetalation route for the synthesis of CCC-bis­(NHC) pincer ligand supported transition-metal complexes was extended to... 
ORDER REGULAR APPROXIMATION | RING-CLOSING METATHESIS | OLEFIN CROSS-METATHESIS | IRIDIUM COMPLEXES | DENSITY-FUNCTIONAL-THEORY | CHEMISTRY, ORGANIC | DICARBENE COMPLEXES | X-RAY CRYSTAL | CATALYTIC-ACTIVITY | BIS(BENZIMIDAZOLIN-2-YLIDENE) PALLADIUM COMPLEXES | C COUPLING REACTIONS | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 02/2018, Volume 57, Issue 3, pp. 1148 - 1157
We demonstrate the synthesis and characterization of a new class of late-transition-metal–aluminum heterobimetallic complexes via a novel synthetic pathway.... 
MOLECULAR CALCULATIONS | ALANE ADDUCTS | NICKEL | EFFECTIVE CORE POTENTIALS | PALLADIUM COMPLEXES | DATIVE SIGMA-BOND | REACTIVITY | TRIS(METHIMAZOLYL)BORANE COMPLEXES | METALLABORATRANES | TRANSITION-METALS | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
ISSN 1463-9076, 4/2019, Volume 21, Issue 15, pp. 815 - 821
The formation of phosphorous-containing polycyclic aromatic hydrocarbons (PAPHs) in astrophysical contexts is proposed and analyzed by means of computational... 
Journal Article
ISSN 1477-0520, 6/2018, Volume 16, Issue 22, pp. 49 - 41
In a recent study [ Science , 2015, 347 , 6224], protein engineering was used to design a core within the enzyme threonyl-tRNA synthetase (ThrRS) capable of... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2007, Volume 111, Issue 44, pp. 11383 - 11393
The family of correlation consistent polarized valence basis sets has been extended in order to account for core−core and core−valence correlation effects... 
Optical properties | Analysis | Valence electrons | Wave functions | Chemical properties | Research | Structure | Gallium compounds
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 01/2017, Volume 117, Issue 2, pp. 104 - 128
The physical properties of gas phase metal monoacetylide (MCCH, where M = Sc–Zn) molecules have been evaluated with coupled cluster theory and multireference... 
multireference character | computational chemistry | metal carbon bonding | astrochemistry | PURE ROTATIONAL SPECTRUM | STATES | QUANTUM SCIENCE & TECHNOLOGY | MOLECULAR-STRUCTURE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COUPLED-CLUSTER | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | SPECTROSCOPY | BASIS-SETS | ENERGIES | CYANIDES
Journal Article