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Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

Physical review. B, Condensed matter and materials physics, 2012-08, Vol.86 (7), Article 075140

2012

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Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

The Journal of chemical physics, 2014-02, Vol.140 (8), p.084106-084106

2014

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Single-Crystal Alkali Antimonide Photocathodes: High Efficiency in the Ultrathin Limit

Physical review letters, 2022-03, Vol.128 (11), p.114801-114801, Article 114801

2022

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Electron−Phonon Scattering in Metallic Single-Walled Carbon Nanotubes

Nano letters, 2004-03, Vol.4 (3), p.517-520

2004

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Density-functional fluctuation theory of crowds

Nature communications, 2018-08, Vol.9 (1), p.3538-10, Article 3538

2018

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A computationally efficacious free-energy functional for studies of inhomogeneous liquid water

The Journal of chemical physics, 2012-07, Vol.137 (4), p.044107-044107

2012

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Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems

Physical review. B, Condensed matter and materials physics, 2013-04, Vol.87 (16), Article 165122

2013

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Joint Density-Functional Theory: Ab Initio Study of Cr2O3 Surface Chemistry in Solution

The journal of physical chemistry. B, 2005-08, Vol.109 (32), p.15436-15444

2005

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Classical Density-Functional Theory of Inhomogeneous Water Including Explicit Molecular Structure and Nonlinear Dielectric Response

The journal of physical chemistry. B, 2010-02, Vol.114 (5), p.1946-1953

2010

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Modeling a Suspended Nanotube Oscillator

Nano letters, 2005-03, Vol.5 (3), p.523-526

2005

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JDFTx: Software for joint density-functional theory

SoftwareX, 2017-01, Vol.6 (C), p.278-284

2017

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The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

Modelling and simulation in materials science and engineering, 2013-10, Vol.21 (7), p.74005-18

2013

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Multiresolution analysis of electronic structure: semicardinal and wavelet bases

Reviews of modern physics, 1999-01, Vol.71 (1), p.267-311

Arias, T. A.

1999

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Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water

Computer physics communications, 2014-03, Vol.185 (3), p.818-825

2014

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Spicing up continuum solvation models with SaLSA: the spherically averaged liquid susceptibility ansatz

The Journal of chemical physics, 2015-02, Vol.142 (5), p.054102-054102

2015

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Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

The Journal of chemical physics, 2014-10, Vol.141 (13), p.134105-134105

2014

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A recipe for free-energy functionals of polarizable molecular fluids

The Journal of chemical physics, 2014-04, Vol.140 (14), p.144504-144504

2014

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Locality of the Density Matrix in Metals, Semiconductors, and Insulators

Physical review letters, 1999-03, Vol.82 (10), p.2127-2130

1999

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Towards a generalized iso-density continuum model for molecular solvents in plane-wave DFT

Modelling and simulation in materials science and engineering, 2017-01, Vol.25 (1), p.15004

2017

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Computationally efficient dielectric calculations of molecular crystals

The Journal of chemical physics, 2015-06, Vol.142 (21), p.214101-214101

2015

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Ab initio mechanical response: Internal friction and structure of divacancies in silicon

Physical review letters, 2005-01, Vol.94 (2), p.025503.1-025503.4, Article 025503

2005

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Atomically smooth films of CsSb: A chemically robust visible light photocathode

APL materials, 2023-10, Vol.11 (10), p.101125-101125-11

2023

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Kohn-Sham-like approach toward a classical density-functional theory of inhomogeneous polar molecular liquids: an application to liquid hydrogen chloride

Physical review letters, 2008-11, Vol.101 (21), p.216401-216401, Article 216401

2008

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Ab initio molecular dynamics : analytically continued energy functionals and insights into iterative solutions

Physical review letters, 1992-08, Vol.69 (7), p.1077-1080

1992

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Atomic-level physics of grain boundaries in bcc molybdenum

Physical review. B, Condensed matter, 2001-11, Vol.64 (17), Article 174101

2001

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Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

Single-Crystal Alkali Antimonide Photocathodes: High Efficiency in the Ultrathin Limit

Electron−Phonon Scattering in Metallic Single-Walled Carbon Nanotubes

Density-functional fluctuation theory of crowds

A computationally efficacious free-energy functional for studies of inhomogeneous liquid water

Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems

Joint Density-Functional Theory: Ab Initio Study of Cr2O3 Surface Chemistry in Solution

Classical Density-Functional Theory of Inhomogeneous Water Including Explicit Molecular Structure and Nonlinear Dielectric Response

Modeling a Suspended Nanotube Oscillator

JDFTx: Software for joint density-functional theory

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

Multiresolution analysis of electronic structure: semicardinal and wavelet bases

Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water

Spicing up continuum solvation models with SaLSA: the spherically averaged liquid susceptibility ansatz

Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

A recipe for free-energy functionals of polarizable molecular fluids

Locality of the Density Matrix in Metals, Semiconductors, and Insulators

Towards a generalized iso-density continuum model for molecular solvents in plane-wave DFT

Computationally efficient dielectric calculations of molecular crystals

Ab initio mechanical response: Internal friction and structure of divacancies in silicon

Atomically smooth films of CsSb: A chemically robust visible light photocathode

Kohn-Sham-like approach toward a classical density-functional theory of inhomogeneous polar molecular liquids: an application to liquid hydrogen chloride

Ab initio molecular dynamics : analytically continued energy functionals and insights into iterative solutions

Atomic-level physics of grain boundaries in bcc molybdenum

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