X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
physics, atomic, molecular & chemical (35) 35
chemistry, physical (34) 34
gaussian-basis sets (22) 22
analysis (20) 20
index medicus (18) 18
ab-initio (14) 14
chemical properties (13) 13
thermodynamics (13) 13
coupled-cluster theory (11) 11
chemistry, inorganic & nuclear (10) 10
molecular calculations (10) 10
quantum theory (10) 10
correlated molecular calculations (9) 9
density functionals (9) 9
electronic-structure (9) 9
structure (9) 9
chemistry, multidisciplinary (8) 8
chemistry, organic (7) 7
computer simulation (7) 7
wave-functions (7) 7
chemistry (6) 6
clusters (6) 6
computational chemistry (6) 6
consistent basis-sets (6) 6
effective core potentials (6) 6
electronic structure (6) 6
organic chemistry (6) 6
thermochemistry (6) 6
usage (6) 6
catalysis (5) 5
consistent composite approach (5) 5
density functional theory (5) 5
density-functional theory (5) 5
enthalpy (5) 5
hydrogen (5) 5
models, molecular (5) 5
molecular structure (5) 5
platinum (5) 5
reactivity (5) 5
research (5) 5
ab-initio thermochemistry (4) 4
astrochemistry (4) 4
atomization energies (4) 4
atoms (4) 4
basis-set convergence (4) 4
benzene (4) 4
complete basis-set (4) 4
complexes (4) 4
computational thermochemistry (4) 4
convergent basis-sets (4) 4
coupled-cluster (4) 4
electric properties (4) 4
electron states (4) 4
energies (4) 4
excitation (4) 4
hydrocarbons (4) 4
iron (4) 4
iron compounds (4) 4
kinetics (4) 4
ligands (4) 4
mathematical models (4) 4
molecular-structure (4) 4
thermal properties (4) 4
transition-metal-complexes (4) 4
active-site (3) 3
affinities (3) 3
atoms aluminum (3) 3
benchmark calculations (3) 3
chemical reactions (3) 3
computation (3) 3
configuration-interaction (3) 3
coordination compounds (3) 3
correlation consistent composite approach (3) 3
coupling (3) 3
cyanides (3) 3
density (3) 3
density-functional theories (3) 3
dft (3) 3
environmental molecular sciences laboratory (3) 3
excitation-energies (3) 3
full ccsdt model (3) 3
gas-phase (3) 3
hydrolysis (3) 3
inorganic, organic, physical and analytical chemistry (3) 3
ionization-potentials (3) 3
methods (3) 3
models, chemical (3) 3
molecular wave-functions (3) 3
nickel (3) 3
organometallic compounds - chemistry (3) 3
palladium complexes (3) 3
phosphoryl transfers (3) 3
quadratic configuration-interaction (3) 3
reduction (3) 3
ruthenium (3) 3
spectroscopy (3) 3
spin-orbit interactions (3) 3
theoretical and computational chemistry (3) 3
transition elements - chemistry (3) 3
transition metal compounds (3) 3
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


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. B, ISSN 1520-6106, 08/2019, Volume 123, Issue 33, pp. 7137 - 7148
Two asymmetrically structured model compounds for the hydrogen-generating [Fe–Fe]-hydrogenase active site were investigated to determine the ultrafast... 
ACTIVE-SITE MODEL | STATISTICAL AVERAGE | ATOMS LI | MOLECULAR CALCULATIONS | EXCITATION-ENERGIES | RUTHENIUM PHOTOSENSITIZER | BIOMIMETIC MODEL | CHEMISTRY, PHYSICAL | IRON | DENSITY-FUNCTIONAL THERMOCHEMISTRY | GAUSSIAN-BASIS SETS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2012, Volume 8, Issue 2, pp. 460 - 468
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
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
...Volume 16 Number 22 14 June 2018 Pages 4035–4200 Organic & Biomole cul ar Chemistr y rsc.li/obc ISSN 1477-0520 PAPER Nathan J. DeYonker et al. A transition... 
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 04/2019, Volume 21, Issue 15, pp. 8015 - 8021
The formation of phosphorous-containing polycyclic aromatic hydrocarbons (PAPHs) in astrophysical contexts is proposed and analyzed by means of computational... 
IDENTITY | CARBON | TEMPERATURE | CORRELATED MOLECULAR CALCULATIONS | ATOMS ALUMINUM | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | CIRCUMSTELLAR | BEARING MOLECULES | GAUSSIAN-BASIS SETS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 09/2013, Volume 135, Issue 37, pp. 13764 - 13774
Journal Article
ISSN 1463-9076, 7/2016, Volume 18, Issue 27, pp. 17856 - 17867
Accurate computational estimates of fundamental physical properties can be used as inputs in the myriad of extant models employed to predict toxicity,... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2006, Volume 124, Issue 11, p. 114104
An alternative to the Gaussian-n (G1, G2, and G3) composite methods of computing molecular energies is proposed and is named the "correlation consistent... 
QUADRATIC CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL THEORIES | MOLLER-PLESSET | WAVE-FUNCTIONS | COMPLETE BASIS-SET | MOLECULAR CALCULATIONS | COEFFICIENT CORRELATION METHOD | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HARTREE-FOCK | COUPLED-CLUSTER THEORY
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2007, Volume 111, Issue 44, pp. 11269 - 11277
Journal Article
Journal of Environmental Quality, ISSN 0047-2425, 09/2016, Volume 45, Issue 5, pp. 1490 - 1500
Chemical spills and accidents contaminate the environment and disrupt societies and economies around the globe. In the United States there were approximately... 
WEST-VIRGINIA | CONTAMINANTS | ENVIRONMENTAL SCIENCES | HUMAN EXPOSURE | TOXICITY | RIVER | TOXICOLOGY | PREPAREDNESS | DRINKING-WATER | COMMUNICATION | OIL-SPILL
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 27, pp. 17856 - 17867
Journal Article