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Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2015, Volume 11, Issue 3, pp. 923 - 931
Coupled-perturbed self-consistent-field (CPSCF) approach has been broadly used for polarizabilities and hyperpolarizabilities computation. To extend this... 
TIKHONOV REGULARIZATION | ILL-POSED PROBLEMS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FAST MULTIPOLE METHOD | ELONGATION METHOD | DENSITY-FUNCTIONAL THEORY | ELECTRONIC-STRUCTURE CALCULATIONS | HARTREE-FOCK | NONLINEAR-OPTICAL-PROPERTIES | SPACE APPROXIMATION
Journal Article
Journal of Computational Physics, ISSN 0021-9991, 12/2018, Volume 374, pp. 27 - 46
Chebyshev filtered subspace iteration (CheFSI) is a popular and powerful solver for the eigenvalue problems embedded in electronic structure calculations.... 
Kohn–Sham DFT | Chebyshev filtering | Electronic structure calculation | Real-space DFT | Kohn-Sham DFT | SUBSPACE ITERATION | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | ANGLES | DENSITY-FUNCTIONAL THEORY | PHYSICS, MATHEMATICAL | EIGENPROBLEMS | Electric filters
Journal Article
Journal of Cellular and Molecular Medicine, ISSN 1582-1838, 02/2017, Volume 21, Issue 2, pp. 265 - 277
Mesenchymal stem cells (MSCs) have emerged as a potential cell‐based therapy for pulmonary emphysema in animal models. Our previous study demonstrated that... 
mesenchymal stem cell | apoptosis | stem cell factor | proliferation | cigarette smoke | MORTALITY | MEDICINE, RESEARCH & EXPERIMENTAL | CAPACITY | LUNG BIOLOGY | CELL BIOLOGY | PATHOGENESIS | OBSTRUCTIVE PULMONARY-DISEASE | EMPHYSEMA | THERAPIES | STROMAL CELLS | COPD | Smoking - adverse effects | Cell Line | Epithelium - drug effects | Inflammation - pathology | Mesenchymal Stromal Cells - drug effects | Epithelium - pathology | Lung - pathology | Induced Pluripotent Stem Cells - drug effects | Apoptosis - drug effects | Humans | Mesenchymal Stromal Cells - metabolism | Rats | Culture Media, Conditioned - pharmacology | Proto-Oncogene Proteins c-kit - metabolism | Mesenchymal Stromal Cells - cytology | Animals | Stem Cell Factor - pharmacology | Macrophages - drug effects | Cell Proliferation - drug effects | Oxidative Stress - drug effects | Induced Pluripotent Stem Cells - cytology | Neutrophil Infiltration - drug effects | Induced Pluripotent Stem Cells - metabolism | Transplantation | Analysis | Stem cells | Smoking | Emphysema | Rodents | Apoptosis | Cell proliferation | Oxidative stress | Animal models | Mesenchyme | Epithelial cells | Pathogenesis | Paracrine signalling | Stem cell transplantation | Smoke | Macrophages | Stem cell factor | Respiratory tract | Mitochondria | Allografts | Epidermal growth factor | Bone marrow | Fibroblasts | Attenuation | Chronic obstructive pulmonary disease | Conditioning | Enlargement | Deprivation | Leukocytes (neutrophilic) | Inflammation | Studies | Airspace | Induced infiltration | Cell injury | Lungs | Conditioned stimulus | Laboratory animals | Pluripotency | Cigarette smoke | Original
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 03/2017, Volume 139, Issue 12, pp. 4390 - 4398
Localized surface plasmon resonances (LSPRs) offer the possibility of light-activated chemical catalysis on surfaces of strongly plasmonic metal nanoparticles.... 
PERTURBATION-THEORY | PLASMON | CHEMISORPTION | HYBRID FUNCTIONALS | RESONANCE | PHOTOEMISSION | ENERGY-TRANSFER | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | SPACE SCF METHOD
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2012, Volume 137, Issue 6, p. 064112
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 11/2018, Volume 57, Issue 22, pp. 14047 - 14051
A new tripodal hexadentate ligand of tris­[6-(1H-pyrazol-1-yl)­pyridin-2-yl]­methanol (tppm) was synthesized and explored for constructing the... 
ZERO-FIELD | COMPLEX | BEHAVIOR | SLOW RELAXATION | BLOCKING | MOLECULE MAGNET | ANISOTROPY BARRIER | SPACE SCF METHOD | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
INORGANIC CHEMISTRY, ISSN 0020-1669, 09/2014, Volume 53, Issue 18, pp. 9785 - 9799
The 3,5-dichlorobenzoate anion, L-, serves as a bridging ligand and 2,2'-bipyridine, bipy, as a terminal bidentate ligand to yield, through hydrothermal... 
SINGLE-MOLECULE-MAGNET | BEHAVIOR | COMPLEXES | CRYSTAL-STRUCTURES | METAL-IONS | EFFECTIVE IONIC-RADII | SPACE SCF METHOD | FAMILY | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 130, Issue 8, p. 084103
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 10/2013, Volume 135, Issue 39, pp. 14670 - 14678
One-electron oxidation or reduction of the paramagnetic dinuclear Co(II) complex dmp2Nin{Co[N(SiMe3)2]}2 (1; dmp2Nin2– = bis(2,6-dimethylphenyl)nindigo), by... 
STRONG EXCHANGE | SPIN-CROSSOVER | RADICAL COMPLEX | TRANSITION-METAL-COMPLEXES | BEHAVIOR | LANTHANIDE COMPLEXES | RELAXATION | ANISOTROPY | CHEMISTRY, MULTIDISCIPLINARY | 2ND-ORDER PERTURBATION-THEORY | SPACE SCF METHOD | Oxidation-reduction reaction | Research | Analysis | Paramagnetism
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2010, Volume 82, Issue 18
Periodic-boundary-conditions density-functional theory and embedded cluster wave-function theory calculations performed on Ga-doped and Ce, Ga-codoped yttrium... 
PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | PHOSPHOR | Y3AL5O12 | CORE POTENTIALS | EMISSION | 2ND-ORDER PERTURBATION-THEORY | YAG | SPACE SCF METHOD
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2018, Volume 122, Issue 22, pp. 4935 - 4947
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2010, Volume 82, Issue 6
According to first-principles calculations performed on Ce-doped and Ce, La-codoped yttrium aluminum garnet (YAG) Y3Al5O12, the effect of La codoping on the... 
PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | ENERGY | POSITIONS | CRYSTALS | Y3AL5O12 | IONS | LANTHANIDE | 2ND-ORDER PERTURBATION-THEORY | YAG | SPACE SCF METHOD
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2019, Volume 151, Issue 21, p. 211102
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic... 
MONTE-CARLO | RENORMALIZATION-GROUP | STATES | ELECTRONIC WAVE-FUNCTIONS | DIMER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | FORMULATION | CLUSTER | CASSCF | SPACE SCF METHOD | Monte Carlo Method | Quantum Theory | Algorithms
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 07/2019, Volume 123, Issue 29, pp. 6105 - 6112
Mapping the primary photochemical dynamics and transient intermediates in functional chromophores is vital for crafting archetypal light-harvesting materials.... 
POPULATION | SELF-CONSISTENT-FIELD | CARBONYL DERIVATIVES | CONVERSION | TRIPLET MANIFOLD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SINGLET OXYGEN | NAPHTHALENE | GENERATION | EXCITED-STATE DYNAMICS | SPACE SCF METHOD
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 1/2014, Volume 16, Issue 8, pp. 383 - 3834
Ab initio embedded cluster calculations on Ce 3+ -doped Y 3 Al 5 O 12 , Lu 3 Al 5 O 12 , Gd 3 Al 5 O 12 , Y 3 Ga 5 O 12 , Lu 3 Ga 5 O 12 , and Gd 3 Ga 5 O 12 ,... 
PHOSPHORS | LUMINESCENCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | 2ND-ORDER PERTURBATION-THEORY | YAG | SPACE SCF METHOD
Journal Article