Insights into the Chemistry of Iodine New Particle Formation: The Role of Iodine Oxides and the Source of Iodic Acid
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May 2022 |
Improved tetrahedron method for Brillouin-zone integrations
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June 1994 |
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
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October 2016 |
Iodine chemistry in the +1 oxidation state. II. A Raman and uv–visible spectroscopic study of the disproportionation of hypoiodite in basic solutions
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December 1986 |
Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies
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May 2012 |
NWChem: Past, present, and future
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May 2020 |
Molecular-scale evidence of aerosol particle formation via sequential addition of HIO3
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August 2016 |
Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride
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February 2017 |
Extension of Gaussian‐2 (G2) theory to bromine‐ and iodine‐containing molecules: Use of effective core potentials
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August 1995 |
A Modified Pore Filling Isotherm with Application in Determination of Pore Size Distributions
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September 1994 |
The Sorption of Bromine and Iodine by Activated Charcoal.
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February 1936 |
Effect of Pore Blockage on Adsorption Isotherms and Dynamics: Anomalous Adsorption of Iodine on Activated Carbon
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April 2000 |
Elastic Constants of Compression‐Annealed Pyrolytic Graphite
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July 1970 |
Towards high-efficiency sorptive capture of radionuclides in solution and gas
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May 2018 |
The general theory of molecular forces
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January 1937 |
Density functional theory and the band gap problem
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March 1985 |
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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January 1980 |
Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
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November 2010 |
Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study
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July 2010 |
Predicting Adsorption Isotherms of Low-Volatile Compounds by Temperature Programmed Desorption: Iodine on Carbon
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April 2005 |
Ab initio molecular dynamics for open-shell transition metals
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November 1993 |
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
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August 2009 |
Time-Dependent Density Functional Theory for Calculating Origin-Independent Optical Rotation and Rotatory Strength Tensors
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September 2011 |
Adsorption of iodine from organic solvents by “graphitized” carbon blacks
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January 1964 |
First principles computational study on the adsorption mechanism of organic methyl iodide gas on triethylenediamine impregnated activated carbon
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January 2016 |
The interaction of halogen molecules with SWNTs and graphene
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January 2012 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Absorption of iodine by coal and lignite
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January 1976 |
Inhomogeneous Electron Gas
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November 1964 |
Interlayer interaction and relative vibrations of bilayer graphene
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January 2011 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Thermochemistry of HIO 2 Species and Reactivity of Iodous Acid with OH Radical: A Computational Study
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February 2017 |
The stability of dissolved inorganic species of iodine in seawater
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March 1980 |
Iodine adsorption and structure of activated carbons
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January 1975 |
Van der Waals Density Functional for General Geometries
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June 2004 |
Materials and processes for the effective capture and immobilization of radioiodine: A review
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March 2016 |
Removal efficiency of radioactive methyl iodide on TEDA-impregnated activated carbons
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February 2011 |
Abatement of xenon and iodine emissions from medical isotope production facilities
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April 2014 |
The Behavior of Iodine in Adsorption and Desorption by Graphite
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September 1968 |
Correcting overbinding in local-density-approximation calculations
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June 1999 |
Lattice Constants of Graphite at Low Temperatures
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October 1955 |
Combined Linear Response Quantum Mechanics and Classical Electrodynamics (QM/ED) Method for the Calculation of Surface-Enhanced Raman Spectra
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February 2012 |
Structure of graphite by neutron diffraction
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November 1975 |
Adsorption of iodine on graphite in High Temperature Gas-Cooled Reactor systems: A review
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May 2014 |
Atmospheric Chemistry of Iodine
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October 2011 |
Adsorption of Gases in Multimolecular Layers
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February 1938 |
Theoretical Study of Graphene Doping Mechanism by Iodine Molecules
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May 2015 |
Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals
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December 2009 |
The behavior of iodine in graphite
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August 1964 |
Evidence for semiconducting behavior with a narrow band gap of Bernal graphite
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May 2012 |
The desorption isotherms of iodine from the catalyst of iodine-activated carbon
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January 1993 |
Van der Waals density functionals applied to solids
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May 2011 |
Strongly Constrained and Appropriately Normed Semilocal Density Functional
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July 2015 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |