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The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 13, p. 134110
The similarity transformed equation-of-motion coupled-cluster method (STEOM-CCSD) for excited states is extended to treat spin-orbit coupling interactions... 
CHEMISTRY, PHYSICAL | BORON | CORRELATED MOLECULAR CALCULATIONS | GAUSSIAN-BASIS SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Coupling (molecular) | Formulations | Similarity | Mathematical analysis | Spin-orbit interactions | Clusters | Excitation
Journal Article
Molecular Physics, ISSN 0026-8976, 09/2019, Volume 117, Issue 17, pp. 2201 - 2216
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2019, Volume 730, pp. 372 - 377
An explicitly-correlated method to obtain ionized and electron-attached states with spin-orbit couplings effects included is formulated and implemented. This... 
MOLECULAR CALCULATIONS | BORON | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE | GAUSSIAN-BASIS SETS
Journal Article
Forensic Science International, ISSN 0379-0738, 05/2019, Volume 298, pp. 64 - 70
Research supports the need for regionally and ethnically specific validated data as the reference base for age estimation techniques. This retrospective study... 
Forensic dentistry | Age estimation | Dental age | Anthropology population data | Sri Lanka | MEDICINE, LEGAL | DEMIRJIAN | TEETH | ACCURACY | Teeth | Age determination | Births | Gender | Criminal liability | Males | Human remains | Radiography | Odontology | Mathematical analysis | Radiographs | Children | Chronology | Females | Age | Methods
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2019, Volume 150, Issue 7, p. 074108
Journal Article
Journal of the World Aquaculture Society, ISSN 0893-8849, 02/2019, Volume 50, Issue 1, pp. 78 - 86
Two experiments were conducted in consecutive years to evaluate the responses of hybrid catfish, ♀ Ictalurus punctatus × ♂ Ictalurus furcatus, to “superdosing”... 
hybrid catfish | feed conversion | growth | microbial phytase | superdosing | Chlorophyll | Cell survival | Water column | Ponds | Phytase | Phosphorus | Experiments | Survival | Weight | Chlorophylls | Diets | Microorganisms | Diet | Catfish | Volume | Water quality | Satiety | Fish | Freshwater fish | Cell size | Feeds | Feed composition | Fingerlings
Journal Article
BMC Research Notes, ISSN 1756-0500, 05/2018, Volume 11, Issue 1, pp. 340 - 5
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2018, Volume 149, Issue 18, p. 184103
A low-scaling method is presented for the equation-of-motion coupled-cluster theory with single and double (EOM-CCSD) excitations and its second-order... 
WAVE-FUNCTIONS | EXCITATION-ENERGIES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ABSORPTION-SPECTRA | MOTION COUPLED-CLUSTER | FREE-BASE PORPHIN | LARGE MOLECULES | RYDBERG STATES | VALENCE | EXCITED-STATES | Perturbation theory | Time dependence | Orbitals | Mathematical analysis | Eigenvalues | Scaling | Density functional theory | Subspaces
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2018, Volume 148, Issue 16, p. 164102
We study the performance of the two-determinant (TD) coupled-cluster (CC) method which, unlike conventional ground-state single-reference (SR) CC methods, can,... 
ANALYTIC ENERGY GRADIENTS | BODY PERTURBATION-THEORY | EXCITED ELECTRONIC STATES | WAVE-FUNCTIONS | RESPONSE FUNCTIONS | EXCITATION-ENERGIES | GROUND-STATE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | HARTREE-FOCK
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2018, Volume 122, Issue 15, pp. 3805 - 3810
We address the molecular level origins of the dramatic difference in the catalytic mechanisms of CO2 activation by the seemingly similar molecules pyridine... 
CLUSTER ANIONS | CORE | (CO2)(N)(-) | ACTIVATION | REDUCTION | AB-INITIO | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INFRARED-SPECTROSCOPY | CARBON-DIOXIDE | PHOTOELECTRON-SPECTROSCOPY
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 04/2018, Volume 698, pp. 171 - 175
An explicitly-correlated method of calculation of excited states with spin-orbit couplings, has been formulated and implemented. Developed approach utilizes... 
WAVE-FUNCTIONS | NEON | MOLECULAR CALCULATIONS | NUMERICAL QUADRATURES | BORON | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION CUSP | CHEMISTRY, PHYSICAL | CONVERGENCE | ENERGIES | GAUSSIAN-BASIS SETS
Journal Article
The journal of physical chemistry. A, 04/2018
We address the molecular level origins of the dramatic difference in the catalytic mechanisms of CO activation by the seemingly similar molecules pyridine (Py)... 
Journal Article
03/2018, 1st ed. 2018, ISBN 331974514X, 273
Over the last two decades, the topic of forest ecosystem services has attracted the attention of researchers, land managers, and policy makers around the... 
Forest ecology | Life Sciences | Applied Ecology | Ecosystems | Landscape Ecology | Forestry Management | Conservation Biology/Ecology | Environmental Management
eBook
Book Chapter
Book Chapter
Book Chapter
Chemical Physics Letters, ISSN 0009-2614, 01/2018, Volume 692, pp. 191 - 195
Double ionization and double electron attachment equation-of-motion methods, based on linearly approximated explicitly correlated coupled-cluster singles and... 
PERTURBATION-THEORY | WAVE-FUNCTIONS | MOLECULAR CALCULATIONS | NUMERICAL QUADRATURES | EXCITATIONS | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION CUSP | CHEMISTRY, PHYSICAL | INCLUSION | CONVERGENCE | GAUSSIAN-BASIS SETS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2017, Volume 147, Issue 16, p. 164118
Journal Article