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Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2008, Volume 78, Issue 7
We present a modification of the Delta self-consistent field (Delta SCF) method of calculating energies of excited states in order to make it applicable to... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | INVERSE-PHOTOEMISSION | ELECTRON-GAS | DESORPTION | STATES | EXCITATION-ENERGIES | GREENS-FUNCTION | SYSTEMS | DENSITY-FUNCTIONAL THEORY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2013, Volume 138, Issue 7, p. 074101
A direct method (D-Delta MBPT(2)) to calculate second-order ionization potentials (IPs), electron affinities (EAs), and excitation energies is developed. The... 
TRANSITION OPERATOR | PERTURBATION-THEORY | CONFIGURATION-INTERACTION | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | ATOMS | OPEN-SHELL | EXCITED-STATES | MOLECULES | PROBABILITIES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2012, Volume 137, Issue 8, p. 084316
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2020, Volume 152, Issue 1, p. 014101
The ΔNO method for static correlation is combined with second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to... 
FUNCTIONAL THEORY | SELF-CONSISTENT-FIELD | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | CONVERGENCE | MANY-BODY SYSTEMS | BASIS-SETS | ENERGIES | FORMULATION | 2ND-ORDER PERTURBATION-THEORY | Residual energy | Potential energy | Perturbation theory | Damping | Correlation | Configuration interaction
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 11/2007, Volume 104, Issue 46, pp. 18265 - 18269
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2017, Volume 13, Issue 2, pp. 843 - 851
Electronic couplings of charge-transfer states with the ground state and localized excited states at the donor/acceptor interface are crucial parameters for... 
RECOMBINATION | DIABATIC STATES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PROGRAM PACKAGE | FOURFOLD | CHEMISTRY, PHYSICAL | ORBITALS | MATRIX-ELEMENTS | MULLIKEN-HUSH | DENSITY-FUNCTIONAL THEORY | BLOCK DIAGONALIZATION | ENERGIES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2013, Volume 9, Issue 7, pp. 3181 - 3188
We present an application of the Δ self-consistent field (ΔSCF) method, which we have implemented and tested in the DFT code CONQUEST, on the study of excited... 
AB-INITIO | CATECHOL | PHOTOSENSITIZERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RECENT PROGRESS | ABSORPTION | DENSITY-FUNCTIONAL THEORY | SPECTRA | EFFICIENT | ELECTRONIC-STRUCTURE | EXCITED-STATES
Journal Article
Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, 08/2018, Volume 227, pp. 44 - 50
•Out of 70 density functionals, B3LYP, TPSSm and BLYP are the most accurate in calculating core electron binding energies.•ΔDFT/MIX is reliable within 0.2 eV... 
Density functional theory | Nucleic acid bases | Core electron binding energies | Model core potentials | Calibration | BORON | APPROXIMATION | 1S HOLE STATES | DFT CALCULATIONS | DENSITY | NEON | SPECTROSCOPY | ATOMS | EXCHANGE | GAUSSIAN-BASIS SETS
Journal Article
Neuron, ISSN 0896-6273, 04/2018, Volume 98, Issue 1, pp. 90 - 108.e5
Cellular interactions between delta and mu opioid receptors (DORs and MORs), including heteromerization, are thought to regulate opioid analgesia. However, the... 
mu and delta opioid receptors | pain neural circuits | analgesia | co-expression | internalization | spinal cord | distribution | brain | neurons | G protein-coupled inwardly rectifying potassium channels | RAT SPINAL-CORD | LAMINA-II | MORPHINE-TOLERANCE | IN-VIVO | PROTEIN-COUPLED RECEPTORS | DORSAL-ROOT GANGLIA | KNOCKOUT MICE | NEUROSCIENCES | MECHANICAL PAIN | GABAERGIC NEURONS | SUBSTANCE-P RECEPTOR | Posterior Horn Cells - metabolism | Anterior Horn Cells - metabolism | Central Nervous System - metabolism | Mice, Inbred C57BL | Anterior Horn Cells - pathology | Central Nervous System - pathology | Male | Pain - metabolism | Nerve Net - pathology | Pain - pathology | Receptors, Opioid, delta - biosynthesis | Mice, Knockout | Receptors, Opioid, mu - biosynthesis | Pain Measurement - methods | Animals | Receptors, Opioid, delta - genetics | Nerve Net - metabolism | Posterior Horn Cells - pathology | Posterior Horn Cells - chemistry | Anterior Horn Cells - chemistry | Receptors, Opioid, mu - genetics | Central Nervous System - chemistry | Nerve Net - chemistry | Neurosciences | Care and treatment | Neural circuitry | Pain | Neurons | Surgery | Opioids | Physiological aspects | Nervous system | G proteins | Ventral horn | Spinal cord | Interneurons | Circuits | Central nervous system | Opioid receptors (type mu) | Hybridization | Experiments | Scholarships & fellowships | Analgesics | Rodents | Somatostatin | Dorsal horn | Pain perception | Statistical analysis | Narcotics | Cortex | Excitability | Opioid receptors (type delta) | Analgesia | Functional morphology | Information processing | Ligands | Receptor mechanisms | Life Sciences | Pharmacology | Neurons and Cognition | Pharmaceutical sciences | Neurobiology
Journal Article
Epilepsy and Behavior, ISSN 1525-5050, 2010, Volume 20, Issue 2, pp. 254 - 256
Journal Article