Generalized Gradient Approximation Made Simple
|
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October 1996 |
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
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June 2005 |
Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium
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December 2005 |
Dependence of dispersion coefficients on atomic environment
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December 2011 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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September 1988 |
Molecular Simulation Analysis and X-ray Absorption Measurement of Ca 2+ , K + and Cl - Ions in Solution
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November 2006 |
The UWXAFS analysis package: philosophy and details
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March 1995 |
Computer simulations of NaCl association in polarizable water
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March 1994 |
Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker
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December 2007 |
Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration
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June 2015 |
The solvation of Na + in water: First-principles simulations
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September 2000 |
Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions
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July 2014 |
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
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August 2012 |
Local Aqueous Solvation Structure Around Ca 2+ During Ca 2+ ···Cl – Pair Formation
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November 2015 |
Neutron diffraction studies of electrolytes in null water: a direct determination of the first hydration zone of ions
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August 2006 |
Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KL II&III , KL I ) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al 3+ ·(H 2 O) 6 , and Aqueous Al(OH) 4 –
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June 2015 |
The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study
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January 2008 |
Hydration structure of salt solutions from ab initio molecular dynamics
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January 2013 |
Interactions and structure in aqueous NaNO 3 solutions
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April 1980 |
Hydrated Structure of Ag(I) Ion from Symmetry-Dependent, K- and L-Edge XAFS Multiple Scattering and Molecular Dynamics Simulations
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December 2009 |
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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journal
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January 1980 |
Structural Models and Molecular Thermodynamics of Hydration of Ions and Small Molecules
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book
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September 2012 |
Aqueous solutions: state of the art in ab initio molecular dynamics
- Hassanali, Ali A.; Cuny, Jérôme; Verdolino, Vincenzo
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Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
https://doi.org/10.1098/rsta.2012.0482
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March 2014 |
A new mixing of Hartree–Fock and local density‐functional theories
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January 1993 |
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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April 2005 |
Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals
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June 2014 |
A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution
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December 2011 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
|
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September 2010 |
The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation
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April 2016 |
Persistent Ion Pairing in Aqueous Hydrochloric Acid
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June 2014 |
Structure of the UO 2 2+ −SO 4 2- Ion Pair in Aqueous Solution
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journal
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April 2004 |
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 |
Molecular and electronic structure in NaCl electrolytes of varying concentration: Identification of spectral fingerprints
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journal
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March 2006 |
The hydration number of Na+ in liquid water
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journal
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July 2001 |
Structure of Hydronium (H 3 O + )/Chloride (Cl − ) Contact Ion Pairs in Aqueous Hydrochloric Acid Solution: A Zundel-like Local Configuration
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journal
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September 2010 |
On “the complete basis set limit” and plane-wave methods in first-principles simulations of water
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journal
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January 2008 |
Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions
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journal
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September 2012 |
New analytical scattering-factor functions for free atoms and ions
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journal
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May 1995 |
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
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journal
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August 1992 |
Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)
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journal
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February 2012 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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journal
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January 1988 |
Anomalous water diffusion in salt solutions
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journal
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February 2014 |
Coordination numbers of alkali metal ions in aqueous solutions
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journal
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December 2006 |
Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution
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journal
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April 2004 |
Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity
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journal
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May 2014 |
Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
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journal
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September 2009 |
Probing the Hydration Structure of Polarizable Halides: A Multiedge XAFS and Molecular Dynamics Study of the Iodide Anion
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journal
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October 2010 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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journal
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April 1999 |
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
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journal
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September 2012 |
Separable dual-space Gaussian pseudopotentials
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journal
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July 1996 |
First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
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journal
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March 2011 |
Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
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journal
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October 2013 |
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
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journal
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March 2011 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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journal
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January 2006 |
Multiple-scattering calculations of x-ray-absorption spectra
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journal
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July 1995 |
All-electron ab-initio molecular dynamics
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journal
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January 2000 |
Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations
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journal
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April 2013 |
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
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journal
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July 2008 |
A smooth particle mesh Ewald method
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journal
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November 1995 |
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range
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journal
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February 2013 |
X-Treme beamline at SLS: X-ray magnetic circular and linear dichroism at high field and low temperature
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journal
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July 2012 |
Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics
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journal
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September 2014 |
IFEFFIT : interactive XAFS analysis and FEFF fitting
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journal
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March 2001 |
The missing term in effective pair potentials
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journal
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November 1987 |
Hydration structure of Na + and K + from ab initio molecular dynamics based on modern density functional theory
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journal
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February 2014 |
Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution.
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journal
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June 2004 |
Ab initio phase diagram and nucleation of gallium
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journal
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May 2020 |
Four-dimensional vibrational spectroscopy for nanoscale mapping of phonon dispersion in BN nanotubes
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journal
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February 2021 |
One-dimensional intergrowths in two-dimensional zeolite nanosheets and their effect on ultra-selective transport
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journal
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February 2020 |
Magnetosomes could be protective shields against metal stress in magnetotactic bacteria
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journal
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July 2020 |
Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
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text
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January 2013 |
Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
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text
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January 2009 |
Structure of the UO22+—SO42- Ion Pair in Aqueous Solution.
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journal
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June 2004 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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text
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January 1988 |
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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text
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January 2005 |
Separable Dual Space Gaussian Pseudo-potentials
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text
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January 1995 |
The hydration number of Na+ in liquid water
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preprint
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January 2000 |