K. Jackson

发表

The self-organized phase of bulk P x Se 1 - x glasses

Koblar A. Jackson, Hellmut Eckert, Daniel G. Georgiev, 2003 .

Intrinsic nanoscale phase separation of bulk As2S3 glass

P. Boolchand, P. Boolchand, D. Georgiev, 2003, cond-mat/0308094.

VIBRATIONAL FREQUENCIES AND INTENSITIES OF SMALL MOLECULES: ALL-ELECTRON, PSEUDOPOTENTIAL, AND MIXED-POTENTIAL METHODOLOGIES

Koblar A. Jackson, Mark R. Pederson, Dirk V. Porezag, 1998 .

Structure and vibrational spectra of low-energy silicon clusters

A. Sieck, T. Frauenheim, M. Pederson, 1997 .

Zr@Si20: a strongly bound Si endohedral system

K. Jackson, B. Nellermoe, 1996 .

Density-functional investigations of the spin ordering in Fe 13 clusters

K. Jackson, P. Bobadova-Parvanova, S. Srinivas, 2002 .

Self-interaction correction in water-ion clusters.

J. Perdew, B. Santra, M. Pederson, 2020, The Journal of chemical physics.

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction.

J. Perdew, B. Santra, J. Peralta, 2019, The Journal of chemical physics.

Site-specific polarizabilities as predictors of favorable adsorption sites on Nan clusters

K. Jackson, J. Jellinek, Li Ma, 2011 .

Cage-forming tendencies in SinNm clusters

T. Frauenheim, K. Jackson, G. Jungnickel, 1998 .

Stretched or noded orbital densities and self-interaction correction in density functional theory.

Susi Lehtola, Tunna Baruah, Sebastian Schwalbe, 2019, The Journal of chemical physics.

Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods.

P. Mishra, J. Johnson, K. Jackson, 2021, The Journal of chemical physics.

Importance of self-interaction-error removal in density functional calculations on water cluster anions.

K. Jackson, T. Baruah, R. Zope, 2020, Physical chemistry chemical physics : PCCP.

The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules.

A. Ruzsinszky, B. Santra, S. Adhikari, 2020, The Journal of chemical physics.

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory.

J. Peralta, K. Jackson, K. Sharkas, 2019, The Journal of chemical physics.

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr.

Torsten Hahn, Jens Kortus, Der-You Kao, 2017, The Journal of chemical physics.

Comment on "Additional Insights Between Fermi-Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT".

J. Peralta, K. Jackson, K. Withanage, 2019, Journal of Physical Chemistry A.

Forces and Geometry Optimization in First-Principles Atomic Cluster Calculations

S. Erwin, M. Pederson, K. Jackson, 1990 .

Impacts of Quantum Chemistry Calculations on Exoplanetary Science, Planetary Astronomy, and Astrophysics

J. Fortney, D. Yuen, S. Klippenstein, 2019, 1904.07161.

Electronic properties of the eletride-type molecule Li(9-crown-3)2. Comparison of Hartree-Fock and local density approximations: implications for crystalline crown ether electrides

M. Pederson, K. Jackson, J. F. Harrison, 1996 .

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions.

K. Jackson, T. Baruah, R. Zope, 2015, The Journal of chemical physics.

HYDROGENATED AND DEUTERATED IRON CLUSTERS : INFRARED SPECTRA AND DENSITY FUNCTIONAL CALCULATIONS

Z. Hajnal, M. Pederson, K. Jackson, 1998 .

The interaction of ammonia with small iron clusters: infrared spectra and density functional calculations of Fen(NH3)m and Fen(ND3)m complexes

K. Jackson, M. Knickelbein, S. Srinivas, 2000 .

Intermediate phase, network demixing, boson and floppy modes, and compositional trends in glass transition temperatures of binary As x S 1 − x system

P. Boolchand, D. Georgiev, M. Micoulaut, 2008, 0810.3637.

Statistical evaluation of the big bang search algorithm

A. Shvartsburg, T. Frauenheim, K. Jackson, 2006 .

A study of substitutional nitrogen impurities in chemical vapor deposited diamond

T. Frauenheim, M. Pederson, K. Jackson, 1998 .

Accuracy of density functional theory methods for the calculation of magnetic exchange couplings in binuclear iron(III) complexes

J. Peralta, K. Jackson, G. Christou, 2020 .

Local Spin Density Treatment of Substitutional Defects in Ionic Crystals with Self-Interaction Corrections

K. Jackson, 2015 .

Structure, bonding, and magnetism in manganese clusters.

K. Jackson, P. Bobadova-Parvanova, S. Srinivas, 2005, The Journal of chemical physics.

Scanning the potential energy surface of iron clusters: A novel search strategy

G. Seifert, C. Köhler, K. Jackson, 2002 .

Ball-and-Chain Dimers from a Hot Fullerene Plasma

A. Shvartsburg, M. Jarrold, T. Frauenheim, 1999 .

Interpretation and Automatic Generation of Fermi‐Orbital Descriptors

Sebastian Schwalbe, Kai Trepte, Lenz Fiedler, 2019, J. Comput. Chem..

Fermi-Löwdin orbital self-interaction correction of adsorption energies on transition metal ions.

J. Perdew, J. Peralta, J. Johnson, 2022, The Journal of chemical physics.

Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction.

J. Perdew, A. Ruzsinszky, B. Santra, 2021, The Journal of chemical physics.

Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods.

K. Jackson, T. Baruah, R. Zope, 2020, The Journal of chemical physics.

Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States.

J. Johnson, K. Jackson, K. Trepte, 2020, The journal of physical chemistry. A.

Self-interaction error overbinds water clusters but cancels in structural energy differences

J. Perdew, B. Santra, J. Peralta, 2020, Proceedings of the National Academy of Sciences.

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation.

J. Perdew, B. Santra, J. Peralta, 2020, The Journal of chemical physics.

Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

J. Peralta, K. Jackson, K. Sharkas, 2019, Journal of Physics: Conference Series.

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional.

K. Jackson, T. Baruah, R. Zope, 2019, The Journal of chemical physics.

Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction

J. Perdew, J. Peralta, K. Jackson, 2019, Physical Review A.

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation.

J. Peralta, J. Johnson, K. Jackson, 2018, The journal of physical chemistry. A.

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings.

Tunna Baruah, Kai Trepte, Juan E Peralta, 2018, The Journal of chemical physics.

Signature of shape transition and shape coexistence in mesoscopic systems

K. Jackson, M. Horoi, 2006 .

Chemical alloying and light-induced collapse of intermediate phases in chalcohalide glasses

Koblar A. Jackson, Matthieu Micoulaut, Punit Boolchand, 2007 .

How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?

J. Peralta, K. Jackson, K. Sharkas, 2021, Physical chemistry chemical physics : PCCP.

Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method

J. Perdew, D. B. Nguyen, J. Peralta, 2021 .

Assessing student written problem solutions: A problem-solving rubric with application to introductory physics

Qing X. Ryan, Andrew J. Mason, Jennifer Docktor, 2016 .

First Principles Absorption Spectra of Cu$_n$ ($n=1-10$) Clusters

S. Ogut, J. Idrobo, K. Jackson, 2009 .

How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?

K. Jackson, T. Baruah, R. Zope, 2023, The journal of physical chemistry. A.

Complex Fermi-Löwdin orbital self-interaction correction.

M. Pederson, K. Jackson, K. Withanage, 2022, The Journal of chemical physics.

Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction.

K. Jackson, A. Karanovich, Yoh Yamamoto, 2021, The Journal of chemical physics.

Emergence of antiferromagnetic ordering in Mn clusters

K. Jackson, P. Bobadova-Parvanova, S. Srinivas, 2003 .

The effect of geometry on cluster polarizability: studies of sodium, copper, and silicon clusters at shape-transition sizes.

K. Jackson, Mingli Yang, Xiang Chu, 2011, The Journal of chemical physics.

Probing the structural evolution of Cu(N) (-), N=9-20, through a comparison of computed electron removal energies and experimental photoelectron spectra.

K. Jackson, J. Jellinek, M. Yang, 2010, The Journal of chemical physics.

Structure and energetics of SinNm clusters: Growth pathways in a heterogenous cluster system

T. Frauenheim, K. Jackson, G. Jungnickel, 2000 .

Interlayer polarizability in twisted bilayer graphene quantum dots

Li Zhang, K. Jackson, Mingli Yang, 2021, Physical Review B.

Theoretical study of passivated small fullerenes C24X4 (XN, P, As) and their isoelectronic equivalents (BN)12X4

E. Kaxiras, M. Pederson, K. Jackson, 1994 .

Unraveling the Shape Transformation in Silicon Clusters

Koblar A. Jackson, Thomas Frauenheim, Alexandre A. Shvartsburg, 2004 .

Si clusters are more metallic than bulk Si.

K. Jackson, J. Jellinek, 2016, The Journal of chemical physics.

First-principles absorption spectra ofSin(n=20–28)clusters: Time-dependent local-density approximation versus predictions from Mie theory

S. Ogut, J. Idrobo, K. Jackson, 2006 .

Shape, polarizability, and metallicity in silicon clusters

T. Frauenheim, K. Jackson, Mingli Yang, 2005 .

CALCULATED POLARIZABILITIES OF INTERMEDIATE-SIZE SI CLUSTERS

Koblar A. Jackson, Mark R. Pederson, Kai-Ming Ho, 1999 .

Density-functional-based predictions of Raman and IR spectra for small Si clusters

Koblar A. Jackson, Thomas Frauenheim, Mark R. Pederson, 1997 .

Raman-active modes ofa−GeSe2anda−GeS2:A first-principles study

M. Pederson, K. Jackson, D. Porezag, 1999 .

Sharp Rigid to Floppy Phase Transition Induced by Dangling Ends in a Network Glass

P. Boolchand, D. Georgiev, M. Micoulaut, 2001 .

Photoelectron spectroscopy as a structural probe of intermediate size clusters.

L. Kronik, K. Jackson, O. Guliamov, 2005, The Journal of chemical physics.

On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method.

Tunna Baruah, Kai Trepte, Juan E Peralta, 2018, Journal of chemical theory and computation.

Stability competition between the layered and compact Cu16 clusters

K. Jackson, Q. Zeng, W. Zhu, 2012 .

Theoretical investigation of adsorption of molecular oxygen on small copper clusters.

K. Jackson, J. Jellinek, Liuxia Liu, 2011, The journal of physical chemistry. A.

Structure and shape variations in intermediate-size copper clusters.

T. Frauenheim, K. Jackson, J. Jellinek, 2006, The Journal of chemical physics.

Universality in size-driven evolution towards bulk polarizability of metals.

K. Jackson, J. Jellinek, 2018, Nanoscale.

First-principles study of intermediate size silver clusters: Shape evolution and its impact on cluster properties.

K. Jackson, J. Jellinek, Mingli Yang, 2006, The Journal of chemical physics.

Investigating the metallic behavior of Na clusters using site-specific polarizabilities

K. Jackson, J. Jellinek, M. Horoi, 2014 .

Growth of Silicon Nanoclusters

A. Shvartsburg, K. Jackson, M. Horoi, 2004 .

Shape transition of medium‐sized neutral silicon clusters

A. Sieck, T. Frauenheim, K. Jackson, 2003 .

Single-parent evolution algorithm and the optimization of Si clusters.

M Horoi, A. Shvartsburg, T. Frauenheim, 2000, Physical review letters.

Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction

Koblar A. Jackson, Tunna Baruah, Sebastian Schwalbe, 2018, J. Comput. Chem..

Structural growth behavior and polarizability of Cd(n)Te(n) (n=1-14) clusters.

Jijun Zhao, K. Jackson, Li Ma, 2009, The Journal of chemical physics.

Enhanced stabilization of C60 crystals through doping.

Jackson, Boyer, M. Pederson, 1992, Physical review. B, Condensed matter.

H2 reactions on palladium clusters.

K. Jackson, J. Jellinek, A. Pelzer, 2013, The journal of physical chemistry. A.

Variational mesh for quantum-mechanical simulations.

Jackson, M. Pederson, K. Jackson, 1990, Physical review. B, Condensed matter.

First-principles investigations of the polarizability of small-sized and intermediate-sized copper clusters.

K. Jackson, Mingli Yang, 2005, The Journal of chemical physics.

Electronic Structure of Fullerenes: Isolated Molecules and Metal-Doped Crystals

S. Erwin, W. Pickett, M. Pederson, 1992 .

Icosahedral to double-icosahedral shape transition of copper clusters.

K. Jackson, Mingli Yang, Tingting Zhang, 2012, The Journal of chemical physics.

Optical absorption spectra of intermediate-size silver clusters from first principles

S. Ogut, J. Idrobo, K. Jackson, 2008 .

Use of FLOSIC for understanding anion-solvent interactions.

M. Pederson, K. Jackson, D. Kao, 2023, The Journal of chemical physics.

Stretched or noded orbital densities and self-interaction correction in density functional theory.

S. Lehtola, J. Perdew, A. Ruzsinszky, 2019, The Journal of chemical physics.

Bond length alternation of π-conjugated polymers predicted by the Fermi-Löwdin orbital self-interaction correction method.

K. Jackson, Juan E Peralta, Duyen B Nguyen, 2024, The Journal of chemical physics.

Site-specific polarizabilities from analytic linear-response theory

V. Barone, J. Peralta, K. Jackson, 2014 .

Bonding of endohedral atoms in small carbon fullerenes

E. Kaxiras, M. Pederson, K. Jackson, 1994 .

Electronic states of group-IV endohedral atoms in C28.

Jackson, E. Kaxiras, Kaxiras, 1993, Physical review. B, Condensed matter.

Accurate forces in a local-orbital approach to the local-density approximation.

Jackson, M. Pederson, K. Jackson, 1990, Physical review. B, Condensed matter.