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Journal of Computational Chemistry, ISSN 0192-8651, 01/2019, Volume 40, Issue 2, pp. 342 - 348
DFT and CCSD(T) methods were used to examine 61 different rhodium catalysts for the hydroformylation of ethylene. The carbon monoxide (CO) stretching frequency... 
energy decomposition analysis | coupled cluster | hydroformylation | density functional theory | ENANTIOSELECTIVITY | STYRENE | ANGLE | REGIOSELECTIVITY | CHEMISTRY, MULTIDISCIPLINARY | ORIGIN | DFT | LIGANDS | DIPHOSPHINES | CYCLE | Density functionals | Rhodium | Analysis | Olefins
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2016, Volume 138, Issue 46, pp. 15189 - 15196
Some metal organic frameworks (MOFs) incorporate nodes that are nanoscale metal oxides, and the hydroxy-containing functional groups on them provide... 
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 01/2019, Volume 10, Issue 1, pp. 75 - 81
We explore the valence singlet and triplet ππ* excitations of benzene with complete active pace self-consistent field (CASSCF) theory, complete active space... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2018, Volume 14, Issue 4, pp. 1960 - 1968
Density matrix embedding theory (DMET) [Phys. Rev. Lett. 2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat... 
SCF METHOD | RENORMALIZATION-GROUP | QUANTUM-CHEMISTRY | FUNCTIONAL THEORY | STATES | DIRECT CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ORBITALS | ENERGIES | EFFICIENT | VARIABLE OCCUPATIONS | Physics - Chemical Physics | Chemistry | Physics
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2018, Volume 140, Issue 10, pp. 3751 - 3759
Some metal–organic frameworks (MOFs) incorporate nodes that are metal oxide clusters such as Zr6O8. Vacancies on the node surfaces, accidental or by design,... 
DIETHYL-ETHER | ENERGY | CLUSTERS | MONOCLINIC ZIRCONIA | UIO-66 | SITES | CONSEQUENCES | BASIS-SETS | CHEMISTRY, MULTIDISCIPLINARY | PROTON TOPOLOGY | WATER | Alcohol, Denatured | Analysis | Oxides | Alcohol | Structure | Chemical synthesis | Magnetic properties
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2018, Volume 140, Issue 10
Some metal-organic frameworks (MOFs) incorporate nodes that are metal oxide clusters such as Zr O . Vacancies on the node surfaces, accidental or by design,... 
catalysis (heterogeneous), materials and chemistry by design, synthesis (novel materials)
Journal Article
ISSN 2041-6520, 2/2019, Volume 1, Issue 6, pp. 1716 - 1723
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to calculate correlation... 
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 11/2016, Volume 138, Issue 46, pp. 15189 - 15196
Some metal organic frameworks (MOFs) incorporate nodes that are nanoscale metal oxides, and the hydroxy-containing functional groups on them provide... 
BRONSTED ACIDITY | FUNCTIONALIZATION | ASSISTED LIGAND INCORPORATION | METHANOL | DEFECTS | THERMOCHEMISTRY | COMPLEXES | BASIS-SETS | CHEMISTRY, MULTIDISCIPLINARY | CATALYSTS | catalysis (heterogeneous), materials and chemistry by design, synthesis (novel materials)
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 1900, Volume 137, Issue 14, pp. 4638 - 4641
A dicobalt complex catalyzes N2 silylation with Me3SiCl and KC8 under 1 atm N2 at ambient temperature. Tris­(trimethylsilyl)­amine is formed with an initial... 
ACTIVATION | REDUCTION | AMMONIA | MOLECULAR NITROGEN | MOLYBDENUM CENTER | CONVERSION | IRON | CHEMISTRY, MULTIDISCIPLINARY | FIXATION | COBALT | Usage | Catalysts | Chemical bonds | Density functionals | Research | Chemical properties | Cobalt
Journal Article
Chemical Science, ISSN 2041-6520, 2019, Volume 10, Issue 6, pp. 1716 - 1723
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to calculate correlation... 
PERTURBATION-THEORY | FIELD-EFFECT-TRANSISTOR | SPECTROSCOPY | ASTERISK EXCITED-STATES | LOW-ENERGY | AB-INITIO CALCULATIONS | THIN-FILM TRANSISTORS | TETRACENE | PENTACENE | FISSION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Chemical Science, ISSN 2041-6520, 2019, Volume 10, Issue 6, pp. 1716 - 1723
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to calculate correlation... 
PERTURBATION-THEORY | FIELD-EFFECT-TRANSISTOR | SPECTROSCOPY | ASTERISK EXCITED-STATES | LOW-ENERGY | AB-INITIO CALCULATIONS | THIN-FILM TRANSISTORS | TETRACENE | PENTACENE | FISSION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 08/2012, Volume 116, Issue 30, pp. 9122 - 9129
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 01/2020, Volume 22, Issue 4, pp. 1847 - 1854
Actinyl ions can self-assemble in aqueous solution to form closed cage clusters ranging from 1.5 to 4.0 nm in diameter. The self-assembly, stability, and... 
URANIUM | ALKALI | CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | ACTINIDES | BASIS-SETS | PARAMETERS | CRYSTAL-CHEMISTRY | PEROXIDE | WATER
Journal Article
Chemical communications (Cambridge, England), ISSN 1359-7345, 06/2016, Volume 52, Issue 44, pp. 7094 - 7097
Metal-organic framework (MOF) material NU-1000 adsorbs dimers cellobiose and lactose from aqueous solution, in amounts exceeding 1250 mg gNU-1000(-1) while... 
catalysis (heterogeneous), materials and chemistry by design, synthesis (novel materials)
Journal Article
Chemical Communications, ISSN 1359-7345, 2016, Volume 52, Issue 44, pp. 7094 - 7097
Metal-organic framework (MOF) material NU-1000 adsorbs dimers cellobiose and lactose from aqueous solution, in amounts exceeding 1250 mg g(NU-1000)(-1) while... 
POROSITY | DOMAIN | CRYSTAL-STRUCTURE | SO3H | HYDROLYSIS | SURFACE | GLUCAN ADSORPTION | CARBON MATERIALS | CELLULOSE | CHEMISTRY, MULTIDISCIPLINARY | CATALYSTS | Lactose | Electronic structure | Adsorption | Dimers | Maltose | Metal-organic frameworks | Monomers | Recognition
Journal Article
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