X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
physics, atomic, molecular & chemical (11) 11
chemistry, physical (9) 9
algorithms (7) 7
biophysics (6) 6
computer simulation (6) 6
index medicus (6) 6
electrons (5) 5
plesset perturbation-theory (5) 5
auxiliary basis-sets (4) 4
chemistry (4) 4
electronic-structure calculations (4) 4
models, chemical (4) 4
quantum theory (4) 4
thermodynamics (4) 4
ab-initio (3) 3
chemical phenomena (3) 3
density-functional theory (3) 3
fast multipole method (3) 3
gaussian-basis sets (3) 3
kinetics (3) 3
models, theoretical (3) 3
mp2 (3) 3
ab-initio calculations (2) 2
alkanes - chemistry (2) 2
amino acids (2) 2
analysis (2) 2
approximate coulomb potentials (2) 2
article (2) 2
basis-sets (2) 2
bio-inspired (2) 2
biophysics - methods (2) 2
brain (2) 2
catalysis (2) 2
chemical sciences (2) 2
cluster analysis (2) 2
coupled-cluster doubles (2) 2
defects (2) 2
density fitting approximations (2) 2
density functional theory (2) 2
dual basis-sets (2) 2
efficiency (2) 2
electrodes - solar (2) 2
electronics (2) 2
hydrogen and fuel cells (2) 2
inorganic, organic, physical, and analytical chemistry (2) 2
integral approximations (2) 2
model (2) 2
models, molecular (2) 2
models, statistical (2) 2
molecular structure (2) 2
molecules (2) 2
multidisciplinary sciences (2) 2
nmr chemical-shifts (2) 2
photosynthesis (2) 2
potential-energy surfaces (2) 2
proteins (2) 2
quantum-chemistry (2) 2
research (2) 2
software (2) 2
solar (2) 2
systems (2) 2
triples correction t (2) 2
vibrational frequencies (2) 2
1,2-dipalmitoylphosphatidylcholine - analogs & derivatives (1) 1
1,2-dipalmitoylphosphatidylcholine - chemistry (1) 1
[ chim.theo ] chemical sciences/theoretical and/or physical chemistry (1) 1
accuracy (1) 1
adult (1) 1
aged (1) 1
aged, 80 and over (1) 1
alkanes (1) 1
amino acid motifs (1) 1
amino-acids (1) 1
ammonia - chemistry (1) 1
analytical energy gradients (1) 1
animals (1) 1
applied mathematics (1) 1
approximation (1) 1
atomistic simulations (1) 1
atoms (1) 1
attenuation coefficients (1) 1
benchmark interaction energies (1) 1
benchmarks (1) 1
bending (1) 1
benzaldehydes - chemistry (1) 1
bilayer-membranes (1) 1
biological molecules, biopolymers, and biological systems (1) 1
biology (1) 1
biomembranes (1) 1
biophysic al simulations (1) 1
biophysical phenomena (1) 1
biostatistics (1) 1
body perturbation-theory (1) 1
boranes - chemistry (1) 1
boron hydrides (1) 1
boundary conditions (1) 1
brain - growth & development (1) 1
brain cancer (1) 1
brain mapping - methods (1) 1
brain neoplasms - diagnosis (1) 1
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Chemical Physics, ISSN 0021-9606, 01/2008, Volume 128, Issue 3, pp. 034103 - 034103-12
Local coupled-cluster theory provides an algorithm for measuring electronic correlation quickly, using only the spatial locality of localized electronic... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2005, Volume 109, Issue 40, pp. 9183 - 9192
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2006, Volume 2, Issue 2, pp. 300 - 305
We present an efficient implementation of the perfect pairing and imperfect pairing coupled-cluster methods, as well as their nuclear gradients, using the... 
AUXILIARY BASIS-SETS | ENERGY | INTEGRAL APPROXIMATIONS | FIELD | AB-INITIO | CHEMISTRY | MODEL | EFFICIENCY | CHEMISTRY, MULTIDISCIPLINARY | RI-MP2 | ELECTRONIC-STRUCTURE
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 05/2005, Volume 102, Issue 19, p. 6692
  One way to reduce the computational cost of electronic structure calculations is to use auxiliary basis expansions to approximate four-center integrals in... 
Computers | Chemistry | Mathematical analysis
Journal Article
Journal of Physics: Conference Series, ISSN 1742-6596, 01/2005, Volume 16, Issue 1, pp. 233 - 242
Journal Article
PLoS ONE, ISSN 1932-6203, 01/2013, Volume 8, Issue 1, p. e51951
Journal Article
No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.