List of works - James R. Chelikowsky

A first-principles study of the electronic and structural properties of Sb and F doped SnO2 nanocrystals

scientific article published in January 2015

A spectrum slicing method for the Kohn–Sham problem

Ab Initio simulations of nonstoichiometric Cd(x)Te(1-x) liquids

scientific article published in August 2005

Ab initio absorption spectra and optical gaps in nanocrystalline silicon

scientific article published on 01 February 2001

Ab initio calculation of temperature effects in the optical response of open-shell sodium clusters

scientific article published on October 2007

Ab initio calculations for large dielectric matrices of confined systems

scientific article published on 25 March 2003

Ab initio calculations for the photoelectron spectra of vanadium clusters

scientific article published on September 2004

Ab initio pseudopotential-local-density description of the structural properties of small carbon clusters

scientific article published on 01 April 1988

Abinitiomolecular-dynamics simulations of Si clusters using the higher-order finite-difference-pseudopotential method

scientific article published on 01 October 1994

Accelerating Time-Dependent Density Functional Theory and GW Calculations for Molecules and Nanoclusters with Symmetry Adapted Interpolative Separable Density Fitting

scientific article published on 05 March 2020

Accuracy of Partial Core Corrections using Fourier Transforms in Pseudopotential-Density Functional Theory

scientific article published on 21 November 2018

Adatom-adatom and adatom-surface interactions: Islands and chains of Cl on GaAs(110)

scientific article published on 01 May 1996

Algorithms for the electronic and vibrational properties of nanocrystals.

scientific article published on 20 January 2009

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

scientific article published on May 2012

Anomalous elastic behavior in crystalline silica

scientific article published on 01 December 1993

Atomic Fingerprinting of Heteroatoms Using Noncontact Atomic Force Microscopy

scientific article published in October 2021

Atomically Resolved Elucidation of the Electrochemical Covalent Molecular Grafting Mechanism of Single Layer Graphene

Atomically precise graphene nanoribbon heterojunctions from a single molecular precursor

scientific article

Benchmark ofGWmethods for azabenzenes

scholarly article in Physical Review B, vol. 86 no. 24, December 2012

Binggeli and Chelikowsky reply

scientific article published on 01 October 1993

Breaking a Dative Bond with Mechanical Forces

preprint

Breaking a dative bond with mechanical forces

scientific article published on 24 September 2021

CO tip functionalization in subatomic resolution atomic force microscopy

Charge state dependent Jahn-Teller distortions of the e-center defect in crystalline Si

scientific article published on 02 December 2003

Chelikowsky replies

scientific article published on 01 July 1992

Chemical and steric effects in simulating noncontact atomic force microscopy images of organic molecules on a Cu (111) substrate

scientific article published on 27 May 2020

Chemical reactivity and covalent-metallic bonding of Sin+ (n=11-25) clusters

scientific article published on 01 October 1989

Chemical trends in the structural stability of binary crystals

scientific article published on 01 October 1986

Comment on "Predicted modifications in the direct and indirect gaps of tetrahedral semiconductors"

scientific article published on 01 June 1985

Controlling diffusion of lithium in silicon nanostructures

scientific article published on 01 March 2010

Correction to “Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy”

scientific article published on 8 June 2021

Dielectric screening and vacancy formation for large neutral and charged Si n H m ( n > 1500 ) nanocrystals using real-space pseudopotentials

scientific article published on 31 May 2022

Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy

scientific article published on 06 August 2019

Efficient first-principles simulation of noncontact atomic force microscopy for structural analysis

scientific article published on 01 May 2009

Elastic instability in alpha -quartz under pressure

scientific article published on 01 October 1992

Electron charge densities at conduction-band edges of semiconductors

scientific article published on 01 January 1986

Electron density of states of CdTe

scientific article published on 01 February 1991

Electron transport properties in RuO2 rutile

scientific article published on 01 March 1994

Electronic and structural properties of RuO2

scientific article published on 01 January 1993

Electronic and structural properties of elemental copper: A pseudopotential-local-orbital calculation

scientific article published on 01 October 1988

Electronic properties of alpha -quartz under pressure

scientific article published on 01 September 1991

Electronic structure of TiO2:Ru

scientific article published on 01 May 1993

Energetic pinning of magnetic impurity levels in quantum-confined semiconductors

scientific article published on 01 December 2006

Erratum: Electron charge densities at conduction-band edges of semiconductors

scientific article published on 01 June 1987

Evidence of a reentrant peierls distortion in liquid GeTe

scientific article published on 01 August 2000

Evolution of magnetism in iron from the atom to the bulk

scientific article published on 5 October 2006

Excitonic effects and optical properties of passivated CdSe clusters.

scientific article published on 30 August 2006

Finite-difference-pseudopotential method: Electronic structure calculations without a basis

scientific article published on 01 February 1994

First-Principles Atomic Force Microscopy Image Simulations with Density Embedding Theory

scientific article published on 6 April 2016

First-principles search for high-pressure phases ofGaAsO4

scholarly article in Physical Review B, vol. 60 no. 6, August 1999

First-principles simulation of liquid silicon using Langevin dynamics with quantum interatomic forces

scientific article published on 01 January 1994

First-principles study of confinement effects on the Raman spectra of Si nanocrystals

scientific article published on 08 September 2010

First-principles study of hydrogen adsorption on Ru(0001): Possible occupation of subsurface sites

scientific article published on 01 October 1987

Formation of C60 clusters via Langevin molecular dynamics

scientific article published on 01 May 1992

High order forces and nonlocal operators in a Kohn-Sham Hamiltonian

scientific article published on 24 June 2015

High-pressure phase transitions in diamond and zinc-blende semiconductors

scientific article published on 01 January 1987

Higher-order finite-difference pseudopotential method: An application to diatomic molecules

scientific article

Highest electron affinity as a predictor of cluster anion structures

scientific article published on 01 September 2002

Hybridization and bond-orbital components in site-specific X-ray photoelectron spectra of rutile TiO2

scientific article published on 26 July 2002

Interaction range of P-dopants in Si[110] nanowires: determining the nondegenerate limit.

scientific article

Interatomic force fields for silicon microclusters

scientific article published on 01 July 1991

Interatomic force fields for the structure of intrinsic point defects in silicon

scientific article published on 01 June 1991

Interatomic potentials and the structural properties of silicon dioxide under pressure

scientific article published in May 1990

Ionicity and the structural stability of solids

scientific article published on 01 March 1986

Langevin molecular dynamics with quantum forces: Application to silicon clusters

scientific article published on 01 October 1994

Magnetism in amorphous carbon

Many-body dispersion interactions in molecular crystal polymorphism

scientific article published on 16 May 2013

Mechanical instabilities in AlPO4

scientific article published on 01 October 1994

Metal-insulator transition and the stability of rocksalt and zinc-blende crystal structures.

scientific article

Metastable B-doped FeNi compounds for permanent magnets without rare earths

scientific article published on 4 August 2020

Molecular dynamics with quantum forces: Vibrational spectra of localized systems

scientific article published on 01 May 1996

Negative Poisson ratios in crystalline SiO2 from first-principles calculations

scientific article published in Nature

Nonclassical origin of the rocksalt-cesium chloride structural transition

scientific article published on 01 February 1987

Nucleation of C60 clusters

scientific article published on 01 November 1991

Nucleation of carbon clusters

scientific article published on 01 December 1992

Nucleation of carbon clusters via an accretion model

scientific article published on 01 August 1992

Numerical methods for efficient GW calculations and the applications in low-dimensional systems

scientific article published in 2022

Optical properties of titanium dioxide in the rutile structure

scientific article published on 01 February 1992

Optically Driven Magnetic Phase Transition of Monolayer RuCl3

scientific article published on 01 November 2019

Orientation dependence of the work function for metal nanocrystals

scientific article published in December 2017

Out-of-plane polarization and topological magnetic vortices in multiferroic CrPSe 3

scientific article published on 19 October 2022

Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration.

scientific article published on 28 December 2006

Photoemission spectra and structures of Si clusters at finite temperature

scientific article published on 01 July 1995

Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides

scientific article published on 7 February 2022

Prediction of Intrinsic Ferroelectricity and Large Piezoelectricity in Monolayer Arsenic Chalcogenides

scientific article published on 02 November 2020

Pressure dependence of the structural properties of alpha -quartz near the amorphous transition

scientific article published on 01 July 1991

Pressure-induced amorphization, elastic instability, and soft modes in alpha -quartz

scientific article published on 01 February 1994

Quantum confinement in phosphorus-doped silicon nanocrystals.

scientific article published on 28 January 2004

Quasiparticle excitations and charge transition levels of oxygen vacancies in hafnia

scientific article published on 16 November 2011

Real space method for the electronic structure of one-dimensional periodic systems

scientific article published in October 2008

Real space pseudopotential calculations for copper clusters

scientific article published on 01 July 2006

Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures

scientific article

Real-Space Based Benchmark of G0W0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering

scientific article published on 04 September 2019

Real-space pseudopotential method for computing the vibrational Stark effect

scientific article published in November 2016

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems

scholarly article in Physical Review B, vol. 78 no. 7, August 2008

Real-space pseudopotential study of vibrational properties and Raman spectra in Si-Ge core-shell nanocrystals

scientific article published in March 2016

Reliability of hybrid functionals in predicting band gaps

scientific article published on 18 November 2011

Role of carbon in modifying the properties of superconducting hydrogen sulfide

scientific article published on 4 April 2022

Role of confinement on diffusion barriers in semiconductor nanocrystals

scientific article published on 15 January 2009

Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC

scientific article published in September 2020

Self-purification in semiconductor nanocrystals

scientific article published on 6 June 2006

Shellwise Mackay transformation in iron nanoclusters

Simulating noncontact atomic force microscopy images

scientific article published on 27 November 2019

Simulating the amorphization of alpha -quartz under pressure

scientific article published on 01 April 1994

Simulating the effect of boron doping in superconducting carbon

scholarly article by Yuki Sakai et al published 1 February 2018 in Physical Review B

Simulation of Si clusters via Langevin molecular dynamics with quantum forces

scientific article published on 01 May 1992

Simulations of liquid semiconductors using quantum forces

scientific article published on 01 November 1995

Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters.

scientific article published on 25 June 2014

Size limits on doping phosphorus into silicon nanocrystals

scientific article published on 23 December 2007

Size-dependent spintronic properties of dilute magnetic semiconductor nanocrystals

scientific article published on 13 June 2005

Space-Filling Curves for Real-Space Electronic Structure Calculations

scientific article published on 03 June 2021

Spectroscopic evidence for the tricapped trigonal prism structure of semiconductor clusters

scientific article published on 01 August 2000

Structural and electronic properties of titanium dioxide

scientific article published on 01 July 1992

Structural properties of SiO2 in the stishovite structure

scientific article

Structural properties of alpha -quartz near the amorphous transition

scientific article published on 01 December 1990

Structural properties of nine silica polymorphs

scientific article published on 01 July 1992

Structural properties of the Ru(0001) surface

scientific article published on 01 February 1987

Structural stability of crystalline compounds

scientific article published on 01 July 1985

Structural transformation of quartz at high pressures

scientific article published in Nature

Structure selection based on high vertical electron affinity for TiO2 clusters

scientific article published on 05 March 2012

Surface and thermodynamic interatomic force fields for silicon clusters and bulk phases

scientific article published on 01 January 1989

Surface and thermodynamic interatomic force fields for silicon clusters and bulk phases

scientific article published on 01 March 1990

Symmetry considerations in CdSe nanocrystals

scientific article published in March 2006

The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations

scientific article published on 01 July 2018

Theoretical Scanning Tunneling Microscopy Images of the As Vacancy on the GaAs(110) Surface

scientific article published on 01 August 1996

Theoretical design of a shallow donor in diamond by lithium-nitrogen codoping

scientific article published on 31 May 2012

Theoretical study of Cl adsorption on the GaAs(110) surface

scientific article published on 01 October 1994

Theoretical study of hydrogen adsorption on Ru(0001): Possible surface and subsurface occupation sites

scientific article published on 01 March 1989

Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures

scientific article published on 01 June 1986

Theoretical study of the electronic, structural, and cohesive properties of ruthenium

scientific article published on 01 November 1986

Transition from metallic to covalent structures in silicon clusters

scientific article published on 01 June 1988

Understanding the Interface Dipole of Copper Phthalocyanine (CuPc)/C60: Theory and Experiment.

scientific article

Valence- and conduction-band densities of states for tetrahedral semiconductors: Theory and experiment

scientific article published on 01 November 1989

Viscosities of liquid CdTe near melting point from ab initio molecular-dynamics calculations.

scientific article published in July 2004

List of works by James R. Chelikowsky

A first-principles study of the electronic and structural properties of Sb and F doped SnO2 nanocrystals

A spectrum slicing method for the Kohn–Sham problem

Ab Initio simulations of nonstoichiometric Cd(x)Te(1-x) liquids

Ab initio absorption spectra and optical gaps in nanocrystalline silicon

Ab initio calculation of temperature effects in the optical response of open-shell sodium clusters

Ab initio calculations for large dielectric matrices of confined systems

Ab initio calculations for the photoelectron spectra of vanadium clusters

Ab initio pseudopotential-local-density description of the structural properties of small carbon clusters

Abinitiomolecular-dynamics simulations of Si clusters using the higher-order finite-difference-pseudopotential method

Accelerating Time-Dependent Density Functional Theory and GW Calculations for Molecules and Nanoclusters with Symmetry Adapted Interpolative Separable Density Fitting

Accuracy of Partial Core Corrections using Fourier Transforms in Pseudopotential-Density Functional Theory

Adatom-adatom and adatom-surface interactions: Islands and chains of Cl on GaAs(110)

Algorithms for the electronic and vibrational properties of nanocrystals.

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

Anomalous elastic behavior in crystalline silica

Atomic Fingerprinting of Heteroatoms Using Noncontact Atomic Force Microscopy

Atomically Resolved Elucidation of the Electrochemical Covalent Molecular Grafting Mechanism of Single Layer Graphene

Atomically precise graphene nanoribbon heterojunctions from a single molecular precursor

Benchmark ofGWmethods for azabenzenes

Binggeli and Chelikowsky reply

Breaking a Dative Bond with Mechanical Forces

Breaking a dative bond with mechanical forces

CO tip functionalization in subatomic resolution atomic force microscopy

Charge state dependent Jahn-Teller distortions of the e-center defect in crystalline Si

Chelikowsky replies

Chemical and steric effects in simulating noncontact atomic force microscopy images of organic molecules on a Cu (111) substrate

Chemical reactivity and covalent-metallic bonding of Sin+ (n=11-25) clusters

Chemical trends in the structural stability of binary crystals

Comment on "Predicted modifications in the direct and indirect gaps of tetrahedral semiconductors"

Controlling diffusion of lithium in silicon nanostructures

Correction to “Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy”

Dielectric screening and vacancy formation for large neutral and charged Si n H m ( n &gt; 1500 ) nanocrystals using real-space pseudopotentials

Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy

Efficient first-principles simulation of noncontact atomic force microscopy for structural analysis

Elastic instability in alpha -quartz under pressure

Electron charge densities at conduction-band edges of semiconductors

Electron density of states of CdTe

Electron transport properties in RuO2 rutile

Electronic and structural properties of RuO2

Electronic and structural properties of elemental copper: A pseudopotential-local-orbital calculation

Electronic properties of alpha -quartz under pressure

Electronic structure of TiO2:Ru

Energetic pinning of magnetic impurity levels in quantum-confined semiconductors

Erratum: Electron charge densities at conduction-band edges of semiconductors

Evidence of a reentrant peierls distortion in liquid GeTe

Evolution of magnetism in iron from the atom to the bulk

Excitonic effects and optical properties of passivated CdSe clusters.

Finite-difference-pseudopotential method: Electronic structure calculations without a basis

First-Principles Atomic Force Microscopy Image Simulations with Density Embedding Theory

First-principles search for high-pressure phases ofGaAsO4

First-principles simulation of liquid silicon using Langevin dynamics with quantum interatomic forces

First-principles study of confinement effects on the Raman spectra of Si nanocrystals

First-principles study of hydrogen adsorption on Ru(0001): Possible occupation of subsurface sites

Formation of C60 clusters via Langevin molecular dynamics

High order forces and nonlocal operators in a Kohn-Sham Hamiltonian

High-pressure phase transitions in diamond and zinc-blende semiconductors

Higher-order finite-difference pseudopotential method: An application to diatomic molecules

Highest electron affinity as a predictor of cluster anion structures

Hybridization and bond-orbital components in site-specific X-ray photoelectron spectra of rutile TiO2

Interaction range of P-dopants in Si[110] nanowires: determining the nondegenerate limit.

Interatomic force fields for silicon microclusters

Interatomic force fields for the structure of intrinsic point defects in silicon

Interatomic potentials and the structural properties of silicon dioxide under pressure

Ionicity and the structural stability of solids

Langevin molecular dynamics with quantum forces: Application to silicon clusters

Magnetism in amorphous carbon

Many-body dispersion interactions in molecular crystal polymorphism

Mechanical instabilities in AlPO4

Metal-insulator transition and the stability of rocksalt and zinc-blende crystal structures.

Metastable B-doped FeNi compounds for permanent magnets without rare earths

Molecular dynamics with quantum forces: Vibrational spectra of localized systems

Negative Poisson ratios in crystalline SiO2 from first-principles calculations

Nonclassical origin of the rocksalt-cesium chloride structural transition

Nucleation of C60 clusters

Nucleation of carbon clusters

Nucleation of carbon clusters via an accretion model

Numerical methods for efficient GW calculations and the applications in low-dimensional systems

Optical properties of titanium dioxide in the rutile structure

Optically Driven Magnetic Phase Transition of Monolayer RuCl3

Dielectric screening and vacancy formation for large neutral and charged Si n H m ( n > 1500 ) nanocrystals using real-space pseudopotentials