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Physical Chemistry Chemical Physics, ISSN 1463-9076, 12/2014, Volume 17, Issue 2, pp. 858 - 867
Benchmark quality structures and interaction energies have been produced using explicitly correlated coupled cluster methods for a systematic series of... 
Correlation | Production methods | Halogens | Clusters | Nonlinearity | Dispersions | Deviation | Bonding
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2017, Volume 147, Issue 7, p. 074108
New, efficient schemes for the prescreening and evaluation of integrals over effective core potentials (ECPs) are presented. The screening is shown to give a... 
DENSITY | PSEUDOPOTENTIALS | ELEMENTS | SCHEME | METALS | ELECTRONS | AUTOMATIC NUMERICAL-INTEGRATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GROUP-11 | ACCURACY | Clusters | Rescaling | Integrals | Quadratures
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 4/2016, Volume 18, Issue 16, pp. 1191 - 1113
The near-UV photodissociation dynamics of CH 2 I 2 has been investigated using a combination of velocity-map (slice) ion imaging and ab initio calculations... 
AUXILIARY BASIS-SETS | DISSOCIATION | SPECTROSCOPY | ABSORPTION CROSS-SECTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PHOTOFRAGMENT SPECTRA | CHEMISTRY | GAS | CHEMISTRY, PHYSICAL | IODINE | PHOTOLYSIS | DEPENDENCE
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2018, Volume 20, Issue 27, pp. 18361 - 18373
The competition and cooperation between weak intermolecular interactions are important in determining the conformational preferences of molecules.... 
Benzyl Alcohols - chemistry | Thermodynamics | Quantum Theory | Hydrogen Bonding | Analgesics - chemistry | Molecular Conformation | Glucosides - chemistry | Models, Molecular | beta-Glucosidase - chemistry
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 27, pp. 18361 - 18373
The competition and cooperation between weak intermolecular interactions are important in determining the conformational preferences of molecules.... 
Perturbation theory | Aspirin | Quantum chemistry | Bark | Cellobiase | Glucosidase | Benzyl alcohol | Hydrogen bonding | Molecular chains | Proteins | Organic chemistry | Hydrogen bonds | Perturbation methods | Analgesics | Mathematical analysis | Willow | Spectrum analysis | Density functional theory | Quantum theory
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2017, Volume 147, Issue 24
New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2016, Volume 120, Issue 15, pp. 2443 - 2458
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2018, Volume 122, Issue 13, pp. 3339 - 3353
Journal Article
Journal of Great Lakes Research, ISSN 0380-1330, 04/2019, Volume 45, Issue 2, pp. 394 - 399
By impeding migration and degrading habitat downstream, dam construction has caused population declines in many migratory fish populations. As part of the... 
Spawning habitat | Dam removal | Atlantic salmon | ENVIRONMENTAL SCIENCES | MARINE & FRESHWATER BIOLOGY | MOVEMENT | FISHES | RIVER | LIMNOLOGY | FRESH-WATER | BROWN TROUT
Journal Article
ChemPhysChem, ISSN 1439-4235, 04/2017, Volume 18, Issue 7, pp. 828 - 838
π‐Hydrogen bonding interactions are ubiquitous in both materials and biology. Despite their relatively weak nature, great progress has been made in their... 
electronic spectroscopy | vibrational spectroscopy | ab initio calculations | laser spectroscopy | noncovalent interactions
Journal Article