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The Journal of Chemical Physics, ISSN 0021-9606, 07/2019, Volume 151, Issue 4, p. 044104
Incremental expansions have been used in the past to make electron correlation energies of large molecules and solids accessible to a treatment with... 
CRYSTALS | CHEMISTRY, PHYSICAL | COHESIVE ENERGY | GROUND-STATE PROPERTIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Organic chemistry | Orbitals | Correlation | Quantum chemistry | Chemical bonds | Localization | Optimization
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2017, Volume 146, Issue 19, p. 194107
An alternative to the density functional theory is the use of wavefunction based electronic structure calculations for solids. In order to perform them, the... 
PERTURBATION-THEORY | RENORMALIZATION-GROUP | WANNIER FUNCTIONS | QUANTUM-CHEMISTRY | WAVE-FUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | PARTITIONING TECHNIQUE | SCHRODINGER EQUATION | EMBEDDING THEORY | COUPLED-CLUSTER | Density functional theory | Embedding | Electronic structure | Hilbert space | Entanglement
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2014, Volume 10, Issue 9, pp. 3857 - 3862
Pseudopotentials simulate the interaction of the valence-electron system with frozen atomic cores using radially nodeless pseudo-orbitals. This leads to... 
AUXILIARY BASIS-SETS | ELEMENTS | ENERGY | APPROXIMATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | GROUP-11 | CONVERGENT BASIS-SETS | MOLECULES | ACCURACY
Journal Article
Journal of Clinical Investigation, ISSN 0021-9738, 05/2018, Volume 128, Issue 5, pp. 1852 - 1866
Autoimmune diseases, such as psoriasis and arthritis, show a patchy distribution of inflammation despite systemic dysregulation of adaptive immunity. Thus,... 
MEDICINE, RESEARCH & EXPERIMENTAL | TUMOR-NECROSIS-FACTOR | CRYSTAL-STRUCTURE | DEFICIENT MICE | TNF-ALPHA | NONCOVALENTLY LINKED TETRAMERS | MOLECULAR-BASIS | MRP14 | S100A9 | DISEASE-ACTIVITY | PROTEIN COMPLEX | Inflammation - pathology | Proto-Oncogene Proteins c-mdm2 - genetics | Calgranulin A - genetics | Arthritis - genetics | Calgranulin A - chemistry | Psoriasis - genetics | Psoriasis - pathology | Calgranulin B - immunology | Arthritis - immunology | Calgranulin B - genetics | Calgranulin A - immunology | Binding Sites | Calgranulin B - chemistry | Psoriasis - immunology | Alarmins - genetics | Arthritis - pathology | Toll-Like Receptor 4 - genetics | Inflammation - immunology | Toll-Like Receptor 4 - immunology | Alarmins - chemistry | Mice, Knockout | Animals | Proto-Oncogene Proteins c-mdm2 - immunology | Inflammation - genetics | Mice | Alarmins - immunology | Prevention | Cellular proteins | Phagocytes | Mediators | Physiological aspects | Development and progression | Inflammation | Health aspects | Psoriasis | Calcium | Disease | Mass spectroscopy | Arthritis | Adaptive immunity | TLR4 protein | Tumor necrosis factor-α | Kinases | Inflammatory diseases | Proteins | Toll-like receptors | Scientific imaging | Autoimmune diseases | Mass spectrometry | Rheumatology and Autoimmunity | Clinical Medicine | Medical and Health Sciences | Klinisk medicin | Medicin och hälsovetenskap | Reumatologi och inflammation
Journal Article
Molecular Physics: A Special Issue in Honour of Professor Hans-Joachim Werner, ISSN 0026-8976, 02/2010, Volume 108, Issue 3-4, pp. 243 - 248
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 130, Issue 16, p. 164108
New relativistic energy-consistent pseudopotentials have been generated for the 5d transition metals Hf-Pt. The adjustment was done in numerical two-component... 
ZETA | SPIN | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | GROUP-11 | CONVERGENT BASIS-SETS | HARTREE-FOCK | TRIPLE EXCITATIONS
Journal Article
Nature Communications, ISSN 2041-1723, 2011, Volume 2, Issue 1, p. 279
Micron-sized magnetic platelets in the flux-closed vortex state are characterized by an in-plane curling magnetization and a nanometer-sized perpendicularly... 
DYNAMICS | STATE | MOTION | FIELD | MULTIDISCIPLINARY SCIENCES | Models, Theoretical | Ferric Compounds | Electromagnetic Fields | Nonlinear Dynamics | Nanotechnology - methods | Computer Simulation | Physics - Other Condensed Matter
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2007, Volume 126, Issue 12, p. 124101
Scalar-relativistic pseudopotentials and corresponding spin-orbit potentials of the energy-consistent variety have been adjusted for the simulation of the... 
MOLECULAR CALCULATIONS | DOUBLE-RESONANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | TRANSITION-METAL ATOMS | EFFECTIVE POTENTIALS | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | 1ST-ROW ATOMS | HARTREE-FOCK | GAUSSIAN-BASIS SETS | TRIPLE EXCITATIONS
Journal Article
Nature Communications, ISSN 2041-1723, 01/2016, Volume 7, Issue 1, p. 10273
Iridium oxides with a honeycomb lattice have been identified as platforms for the much anticipated Kitaev topological spin liquid: the spin-orbit entangled... 
CRYSTALS | STATE | MODEL | MULTIDISCIPLINARY SCIENCES | ANTIFERROMAGNET | Physics - Strongly Correlated Electrons
Journal Article
Chemical Physics, ISSN 0301-0104, 2005, Volume 311, Issue 1, pp. 227 - 244
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2009, Volume 113, Issue 43, pp. 11483 - 11486
High-level ab initio coupled-cluster results with up to quadruple-ζ basis sets are presented for small Be and Mg clusters that are sections of the bulk... 
ELECTRONIC-STRUCTURE METHODS | ENERGY | EXCITATIONS | CONFIGURATION-INTERACTION | SOLIDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | COMPUTATION | LITHIUM | MOLECULES | Density functionals | Usage | Chemical properties | Magnesium | Beryllium
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 07/2019, Volume 58, Issue 31, pp. 10404 - 10407
The conclusions of a recent Communication of Yoshida, Raebiger, Shudo, and Ohno published in this journal, that varying core orbital topologies with minuscule... 
silicon | core orbitals | carbon | electronic structure | orbital nodes | CHEMISTRY, MULTIDISCIPLINARY | Case studies | Silicon | Ionization | Analysis | Artifacts | Organic chemistry | Electron orbitals | Computer applications | Chemical bonds | Topology | Chemical compounds | Carbon | Electrons
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2006, Volume 110, Issue 51, pp. 13877 - 13883
Journal Article
Critical care (London, England), ISSN 1466-609X, 11/2018, Volume 22, Issue 1, pp. 307 - 9
Background: Despite modern intensive care with standardized strategies against acute respiratory distress syndrome (ARDS), Pneumocystis pneumonia (PcP) remains... 
LDH | Lactate dehydrogenase | Transplantation | HIV | Mortality | ACQUIRED-IMMUNODEFICIENCY-SYNDROME | DIAGNOSIS | PROGNOSTIC-FACTORS | ADJUNCTIVE CORTICOSTEROIDS | AIDS | ILLNESSES | CARINII-PNEUMONIA | HIV-INFECTION | JIROVECII PNEUMONIA | SEVERITY | CRITICAL CARE MEDICINE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2014, Volume 141, Issue 15, p. 151102
In this work we propose a general strategy to calculate accurate He-surface interaction potentials. It extends the dispersionless density functional approach... 
Graphene
Journal Article