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1989, International series of monographs on chemistry, ISBN 0195042794, Volume 16, ix, 333
1. Elementary Wave Mechanics2. Density Matrices3. Density-Functional Theory4. The Chemical Potential5. Chemical Potential Derivatives6. Thomas-Fermi and... 
Density functionals | Electronic structure | Quantum chemistry | Quantum theory | Finance, Public | Alberta | Income tax | Local taxation | Sales tax
Book
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2019, Volume 123, Issue 14, pp. 3199 - 3204
Journal Article
Angewandte Chemie, ISSN 1433-7851, 08/2017, Volume 56, Issue 36, p. 10639
Robert G. Parr, emeritus professor at the University of North Carolina at Chapel Hill, passed away at the age of 95 on March 27, 2017. Parr was one of the... 
Spectroscopy | Molecular spectroscopy | Quantum chemistry | Density functional theory
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 08/2017, Volume 56, Issue 36, pp. 10639 - 10639
Robert G. Parr, emeritus professor at the University of North Carolina at Chapel Hill, passed away at the age of 95 on March 27, 2017. Parr was one of the... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2018, Volume 14, Issue 3, p. 1442
Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the... 
Potential energy | Adaptive sampling | Computer simulation | Molecular dynamics | Chemical reactions | Free energy | Molecular chains | Accuracy | Simulation | Neural networks | Quantum mechanics | Computational efficiency | Iterative methods | Thermodynamic properties
Journal Article
2015, Highlights in Theoretical Chemistry, ISBN 3662478447, Volume 8
In this Festschrift dedicated to the 85th birthday of Professor Guosen Yan, selected researchers in theoretical chemistry present research highlights on major... 
Chemistry | Chemistry, Physical organic
Web Resource
Physical Review Letters, ISSN 0031-9007, 1998, Volume 80, Issue 4, pp. 890 - 890
Journal Article
Journal Article
Science, ISSN 0036-8075, 8/2008, Volume 321, Issue 5890, pp. 792 - 794
Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many... 
Molecules | Transition metals | Perspective | Approximation | Energy | Correlations | Atoms | Lead | Density functional theory | Chemical bonding | Electrons | EXACT EXCHANGE | SYSTEMS | NUMBER | ENERGY | MODEL | MULTIDISCIPLINARY SCIENCES | Density functionals | Models | Research | Electron configuration | Simulation methods | Methods | Electronics | Engineering | Errors | Chemistry | Simulation | Theory
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2011, Volume 115, Issue 45, pp. 12983 - 12990
Hydrogen bonds are of crucial relevance to many problems in chemistry, biology, and materials science. The recently developed NCI (noncovalent interactions)... 
TOPOLOGICAL ANALYSIS | CHEMISTRY, PHYSICAL | CRYSTAL-STRUCTURES | MODEL | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Hydrogen Bonding | Quantum Theory | Electrons | Potential energy | Measurement | Electrostatic interactions | Intermolecular forces | Hydrogen bonding | Analysis | Visualization | Hydrogen bonds | Physical chemistry | Evolution | Biology | Minima | Electron density | Optimization
Journal Article
Nature Communications, ISSN 2041-1723, 02/2017, Volume 8, Issue 1, pp. 1 - 9
Photocatalysis has not found widespread industrial adoption, in spite of decades of active research, because the challenges associated with catalyst... 
GOLD | RHODIUM | REDUCTION | METHANATION | MULTIDISCIPLINARY SCIENCES | NANOCRYSTALS | CO2 HYDROGENATION | INDUCED DISSOCIATION | ULTRAVIOLET | H-2 | METAL NANOPARTICLES | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | nanoparticles | MATERIALS SCIENCE | heterogeneous catalysis | photocatalysis
Journal Article
Journal Article
ISSN 1144-0546, 11/2016, Volume 4, Issue 12, pp. 1136 - 1143
An excellent light-emitting diodes phosphor must possess effective absorption, high quantum efficiency, high quenching temperatures, and high color purity. Our... 
Journal Article
MRS BULLETIN, ISSN 0883-7694, 03/2019, Volume 44, Issue 3, pp. 189 - 194
Abstract Porphyrins and their associated derivatives have been widely used as photosensitizers for photodynamic therapy (PDT) of tumors. To overcome the... 
AGENT | NANOPARTICLES | PHYSICS, APPLIED | EFFICACY | MATERIALS SCIENCE, MULTIDISCIPLINARY | nanostructure | METAL-ORGANIC FRAMEWORK | laser-induced reaction | SILICA | biomedical | CANCER | Self assembly | Photodynamic therapy | Quantum dots | Cancer therapies | Nanoparticles | Singlet oxygen | Nanocomposites | Polyethylene glycol | Spectrum analysis | Conjugation | Nanotechnology | Tumors | Porphyrins
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 02/2019, Volume 15, Issue 2, pp. 1409 - 1417
Journal Article
Nano Letters, ISSN 1530-6984, 10/2008, Volume 8, Issue 10, pp. 3257 - 3261
Quantum interference in coherent transport through single molecular rings may provide a mechanism to control the current in molecular electronics. We... 
CONDUCTANCE | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | SINGLE-MOLECULE | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | DENSITY | TRANSPORT | JUNCTIONS | DEVICES | Physics - Mesoscale and Nanoscale Physics
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2010, Volume 132, Issue 23, p. 234113
Journal Article
New Journal of Chemistry, ISSN 1144-0546, 2016, Volume 40, Issue 12, pp. 10136 - 10143
An excellent light-emitting diodes phosphor must possess effective absorption, high quantum efficiency, high quenching temperatures, and high color purity. Our... 
Journal Article