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Chemical Physics Letters, ISSN 0009-2614, 2009, Volume 481, Issue 4, pp. 240 - 243
The performance of two approximate Hartree–Fock approaches namely Weigend’s RI-JK algorithm and the recently developed RIJCOSX technique is compared. The... 
AUXILIARY BASIS-SETS | FITTING BASIS-SETS | ALGORITHM | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXCHANGE | HARTREE-FOCK | MOLECULES | ACCURACY | Comparative analysis | Algorithms
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2015, Volume 137, Issue 1, pp. 289 - 298
Ribonucleotide reductases (RNRs) catalyze the conversion of ribonucleotides to deoxyribonucleotides in all organisms. In all Class Ia RNRs, initiation of... 
Protons | Amino Acids - metabolism | Electron Transport | Escherichia coli - enzymology | Hydrogen Bonding | Ribonucleotide Reductases - chemistry | Free Radicals - chemistry | Molecular Conformation | Ribonucleotide Reductases - metabolism | Amino Acids - chemistry | Free Radicals - metabolism | Models, Molecular
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2010, Volume 6, Issue 8, pp. 2325 - 2338
Efficient energy calculations and structure optimizations employing second-order Møller−Plesset perturbation theory (MP2) are presented. The application of the... 
Quantum Electronic Structure | AUXILIARY BASIS-SETS | FITTING BASIS-SETS | PLESSET CORRELATION-ENERGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ANALYTICAL ENERGY GRADIENTS | CHEMISTRY, PHYSICAL | ZETA-VALENCE QUALITY | RI-CC2 CALCULATIONS | HARTREE-FOCK | GAUSSIAN-BASIS SETS | IDENTITY APPROXIMATION | MP2 ENERGY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2011, Volume 134, Issue 5, pp. 054116 - 054116-14
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2006, Volume 124, Issue 17, pp. 174506 - 174506-12
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2010, Volume 114, Issue 43, pp. 11768 - 11781
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2009, Volume 5, Issue 11, pp. 3060 - 3073
An efficient implementation of the orbital-optimized second-order Møller−Plesset perturbation theory (OO-MP2) within the resolution of the identity (RI)... 
Thermodynamics | DISPERSION CORRECTIONS | AUXILIARY BASIS-SETS | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ANALYTICAL ENERGY GRADIENTS | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | MOLLER-PLESSET THEORY | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2015, Volume 113, Issue 13-14, pp. 1961 - 1977
In this paper, various implementations of the analytic Hartree-Fock and hybrid density functional energy second derivatives are studied. An approximation-free... 
Hartree-Fock | molecular Hessian | COSX | Density Functional Theory | AUXILIARY BASIS-SETS | POLYATOMIC-MOLECULES | EQUILIBRIUM GEOMETRIES | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-CONSTANTS | DENSITY | ATOMS LI | ZETA VALENCE QUALITY | GAUSSIAN-BASIS SETS | AB-INITIO CALCULATION | Accuracy | Approximations
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2013, Volume 138, Issue 10
The accurate calculation of hyperfine-coupling tensors requires a good description of the electronic spin density, especially close to and at the nucleus.... 
Perturbation theory | Tensors | Quantum chemistry | Mathematical analysis | Derivation | Mathematical models | Transformations | Nuclei
Journal Article
Psychosomatic medicine, ISSN 0033-3174, 02/2019, Volume 81, Issue 2, pp. 155 - 164
Journal Article
Molecular Physics, ISSN 0026-8976, 08/2007, Volume 105, Issue 15-16, pp. 2049 - 2071
Journal Article
Brain, ISSN 0006-8950, 2012, Volume 135, Issue 11, pp. 3251 - 3264
The neurovascular unit provides a dynamic interface between the circulation and central nervous system. Disruption of neurovascular integrity occurs in... 
traumatic brain injury | matrix metalloproteinase-3 | plasminogen activator inhibitor-1 | tissue plasminogen activator | neurovascular unit | MULTIPLE-SCLEROSIS LESIONS | RECEPTOR-RELATED PROTEIN | TPA | FOCAL CEREBRAL-ISCHEMIA | BARRIER BREAKDOWN | NEUROSCIENCES | CLINICAL NEUROLOGY | STROKE | MATRIX METALLOPROTEINASES | CENTRAL-NERVOUS-SYSTEM | EXPRESSION | BLOOD | Capillary Permeability - physiology | Tissue Plasminogen Activator - metabolism | Brain Injuries - drug therapy | Humans | Middle Aged | Injections, Intraventricular | Capillary Permeability - drug effects | Male | Brain Injuries - metabolism | Brain Injuries - physiopathology | Plasminogen Activator Inhibitor 1 - physiology | Matrix Metalloproteinase Inhibitors - therapeutic use | Brain - metabolism | Dose-Response Relationship, Drug | Brain - blood supply | Tissue Plasminogen Activator - antagonists & inhibitors | Plasminogen Activator Inhibitor 1 - metabolism | Aged, 80 and over | Recovery of Function - physiology | Adult | Disease Models, Animal | Albumins - metabolism | Mice, Inbred C57BL | Plasminogen Activator Inhibitor 1 - administration & dosage | Tissue Plasminogen Activator - administration & dosage | Tissue Plasminogen Activator - physiology | Animals | Brain Injuries - cerebrospinal fluid | Aged | Mice | Matrix Metalloproteinases - metabolism | Stroke | Central nervous system | Membrane permeability | Albumin | Homeostasis | Cerebrospinal fluid | Matrix metalloproteinase | Permeability | Trauma | Plasmin | t-Plasminogen activator | lipoprotein receptors | neuroserpin | plasminogen | Proteolysis | Plasma membranes | Chromium | Serine proteinase | Brain injury | Original
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2013, Volume 138, Issue 10, p. 104102
The accurate calculation of hyperfine-coupling tensors requires a good description of the electronic spin density, especially close to and at the nucleus.... 
SPIN-RESONANCE PARAMETERS | ELECTRON | STATES | ORDER REGULAR APPROXIMATION | TRANSITION-METAL-COMPLEXES | MAGNETIC-DIPOLE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | DIRAC-FOCK CALCULATIONS | POLARIZATION | STRUCTURE CONSTANTS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2015, Volume 137, Issue 1, pp. 289 - 298
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 04/2010, Volume 16, Issue 15, pp. 4496 - 4506
Journal Article