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The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 14, p. 144101
Phycobiliprotein is a light-harvesting complex containing linear tetrapyrrole bilin pigments that are responsible for absorption and funneling the sun’s energy... 
Coupling (molecular) | Vibration | Pathways | Energy | Pigments | Excitation | Energy transfer
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2018, Volume 39, Issue 8, pp. 438 - 449
Excitation energy transfer (EET) determines the fate of sunlight energy absorbed by light‐harvesting proteins in natural photosynthetic systems and... 
Förster | FRET | molecular fragments | exciton | Fenna–Matthews–Olson complex | MIGRATION | TEPIDUM | SITE | SPECTRAL DENSITY | EXCITONIC STRUCTURE | Fenna-Matthews-Olson complex | QM/MM | MICROSCOPY | Forster | CHEMISTRY, MULTIDISCIPLINARY | FMO COMPLEX | BACTERIOCHLOROPHYLL | POLARIZATION
Journal Article
Journal of Hazardous Materials, ISSN 0304-3894, 10/2009, Volume 170, Issue 2-3, pp. 1014 - 1022
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 04/2009, Volume 113, Issue 17, pp. 6140 - 6150
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 03/2005, Volume 109, Issue 12, pp. 2964 - 2970
By using the B3LYP level of density functional theory, possible decomposition reaction pathways of 2,4,6,8,10, 12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane... 
CL-20 | AB-INITIO DYNAMICS | ORGANIC-MOLECULES | HNIW | HEXAHYDRO-1,3,5-TRINITRO-1,3,5-TRIAZINE | RATE CONSTANTS | RDX | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | PHASE ALPHA-HMX | CONFORMATIONS | Density functionals | Usage | Chemical properties | Research | Pyridazine | Decomposition (Chemistry)
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 09/2013, Volume 117, Issue 36, p. 10430
Journal Article
Geochimica et Cosmochimica Acta, ISSN 0016-7037, 2011, Volume 75, Issue 7, pp. 1933 - 1941
The viability of pyrite-pulled metabolism in the ‘iron-sulfur world’ theory was assessed using a simple model of iron–nickel sulfide (Fe–Ni–S) surface and data... 
GEOCHEMISTRY & GEOPHYSICS | ORIGIN | MOLECULAR CALCULATIONS | CITRIC-ACID CYCLE | EFFECTIVE CORE POTENTIALS | AMINO-ACIDS | SURFACE METABOLISM | ENERGETICS | BASIS-SETS | EARLY EVOLUTION | LIFE | Sulfides | Pyrite | Quantum chemistry | Surface chemistry | Iron | Carboxylic acids | Acetic acid | Metabolism | Viability
Journal Article
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, ISSN 1520-6106, 08/2013, Volume 117, Issue 36
Biomass recalcitrance, the resistance of cellulosic biomass to degradation, is due in part to the stability of the hydrogen bond network and stacking forces... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | BASIC BIOLOGICAL SCIENCES
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 2007, Volume 843, Issue 1, pp. 14 - 25
The most stable forms of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) were analyzed at the B3LYP/6-31G+(d,p) level of theory. The... 
CL-20 conformations | Infrared and Raman spectra | Density Functional Theory | THERMAL-STABILITY | density functional theory | CHEMISTRY, PHYSICAL | infrared and Raman spectra | HEXANITROHEXAAZAISOWURTZITANE | POLYMORPHS | Raman spectroscopy | Analysis
Journal Article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), ISSN 1432-881X, 03/2012, Volume 131, Issue 3, p. 1
Cellulosic ethanol production is a two-stage process that involves the hydrolysis of cellulose to form simple sugars and the fermentation of these sugars to... 
Hydrolysis | Polysaccharides | Analysis | Cellulose | Models | Glucose | Production processes | Dextrose
Journal Article
Chemical Physics, ISSN 0301-0104, 08/2013, Volume 422, pp. 175 - 183
The time-dependent dynamics of phenol dissolved in liquid phenylacetylene is theoretically investigated through first-principles calculations and molecular... 
ab initio | Molecular dynamics | Hydrogen bonding | Vibrational echo | Ab initio | MOLECULAR-DYNAMICS | METHANOL | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INFRARED-SPECTROSCOPY | FRAGMENT POTENTIAL METHOD | HYDROGEN-BONDS | LIQUID WATER | SITES | SYSTEMS | EXCHANGE
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 2006, Volume 106, Issue 14, pp. 2975 - 2980
The results of an ab initio quantum chemical study of the Sc 3 N@C 80 endohedral complex are reported. The Hartree–Fock (HF) and B3LYP levels of theory were... 
ab initio quantum chemistry | nanotechnology | quantum dot | endohedral complexes | fullerene | Fullerene | Endohedral complexes | Quantum dot | Ab initio quantum chemistry | Nanotechnology
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 3/2012, Volume 131, Issue 3, pp. 1 - 15
Cellulosic ethanol production is a two-stage process that involves the hydrolysis of cellulose to form simple sugars and the fermentation of these sugars to... 
Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Coarse-grain force fields | Atomic/Molecular Structure and Spectra | Inorganic Chemistry | Glucose | Molecular dynamics simulation | Glucopyranose | Organic Chemistry | MOLECULAR-DYNAMICS | FIELD | CHEMISTRY, PHYSICAL | SYSTEMS | POTENTIALS | SIMULATIONS | MESOSCALE
Journal Article
Environmental Science and Technology, ISSN 0013-936X, 12/2009, Volume 43, Issue 24, pp. 9208 - 9215
Water solubility values for 27 nitro compounds with experimentally measured values were computed using the conductor-like screening model for real solvent... 
REAL SOLVENTS | CL-20 | ENVIRONMENTAL SCIENCES | ATOMS LI | EXPLOSIVES | ALKALINE-HYDROLYSIS | ENGINEERING, ENVIRONMENTAL | SCREENING MODEL | COSMO-RS | MICROBIAL-DEGRADATION | GAUSSIAN-BASIS SETS | AQUEOUS SOLUBILITY | Quantum Theory | Environmental Pollutants - chemistry | Models, Chemical | Nitro Compounds - chemistry | Solubility | Water - chemistry
Journal Article
ACS National Meeting Book of Abstracts, ISSN 0065-7727, 2011
Conference Proceeding
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