Recent Faculty Publications

david

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism

 Fu, Yuhao; Singh, David J.
Li

The Widespread Presence of Nanometer-size Dust Grains in the Interstellar Medium of Galaxies

Xie, Yanxia; Ho, Luis C.; Li, Aigen; Shangguan, Jinyi
Yan

Revealing Dusty Supernovae in High-redshift (Ultra) Luminous Infrared Galaxies through Near-infrared Integrated Light Variability

Yan, Haojing; Ma, Zhiyuan; Beacom, John F.; Runge, James
Zou

MDockPeP: An ab-initio protein-peptide docking server

Xianjin Xu, Chengfei Yan, Xiaoqin Zou
g2

Single-molecule observation of nucleotide induced conformational changes in basal SecA-ATP hydrolysis

Chada, Nagaraju; Chattrakun, Kanokporn; Marsh, Brendan P.; Mao, Chunfeng; Bariya, Priya; King, Gavin M.
g1

The conformation and dynamics of P-glycoprotein in a lipid bilayer investigated by atomic force microscopy

Sigdel, K. P.; Wilt, L. A.; Marsh, B. P.; Roberts, A. G.; King, G. M.
NL

Realization of a Type-II Nodal-Line Semimetal in Mg3Bi2

T.-R. Chang, I. Pletikosic, T. Kong, G. Bian, et al.
2

Nonlocal Spin Transport Mediated by a Vortex Liquid in Superconductors

Se Kwon Kim, Roberto Myers, and Yaroslav Tserkovnyak
3

Three-Dimensional Full-Range Dual-Band Fourier Domain Optical Coherence Tomography Accelerated by Graphic Processing Unit

Miao Zhang , Lixin Ma , and Ping Yu
2
Thermal conductivity of perovskite KTaO3 and PbTiO3 from first principles
Yuhao Fu and David J. Singh
1

Design, Synthesis, and in Vitro and in Vivo Evaluation of High Affinity and Specificity Near-Infrared Fluorescent Bombesin Antagonists for Tumor Imaging

Hang Xu, Rajendra P. Bandari, Li Lee, Ran Li, Ping Yu, Charles J. Smith, and Lixin Ma
KAGOME

Giant and anisotropic many-body spin–orbit tunability in a strongly correlated kagome magnet

Jia-Xin Yin et al.
spin

Cooper-Pair Spin Current in a Strontium Ruthenate Heterostructure

Suk Bum Chung, Se Kwon Kim, Ki Hoon Lee, and Yaroslav Tserkovnyak
1

Tunability of electronic and optical properties of the Ba-Zr-S system via dimensional reduction

Yuwei Li and David J. Singh
star

Probing the 9.7 mu m interstellar silicate extinction profile through the Spitzer/IRS spectroscopy of OB stars

Shao, Zhenzhen; Jiang, B. W.; Li, Aigen; et al.
Tumor

Design, Synthesis, and in Vitro and in Vivo Evaluation of High Affinity and Specificity Near-Infrared Fluorescent Bombesin Antagonists for Tumor Imaging

Hang Xu, Rajendra P. Bandari, Li Lee, Ran Li, Ping Yu, Charles J. Smith, and Lixin Ma
sa

Spin-orbital entangled two-dimensional electron gas at the LaAlO3/Sr2IrO4 interface

Churna Bhandari and S. Satpathy
Ga

Conformations and Dynamic Transitions of a Melittin Derivative That Forms Macromolecule-Sized Pores in Lipid Bilayers

Anna E. Pittman, Brendan P. Marsh, and Gavin M. King

Spinning particles in twisted gravitational wave spacetimes

Donato Bini, Carmen Chicone, Bahram Mashhoon, and Kjell Rosquist
ca

Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer

Carsten A. Ullrich
guo

Evidence of Environmental Quenching at Redshift z approximate to 2

Zhiyuan Ji, Mauro Giavalisco, Christina C. Williams, Sandra M. Faber, Henry C. Ferguson, Yicheng Guo, Teng Liu, and Bomee Lee
Gio

A shortcut to gradient-corrected magnon dispersion: exchange-only case

Eich, Florian G.; Pittalis, Stefano; Vignale, Giovanni
RNA

Predicting Cotranscriptional Folding Kinetics For Riboswitch

Sun, Ting-ting; Zhao, Chenhan; Chen, Shi-Jie
Transistors

Polarization Modulation in Ferroelectric Organic Field-Effect Transistors

A. Laudari, A. R. Mazza, A. Daykin, S. Khanra, K. Ghosh, F. Cummings, T. Muller, P.F. Miceli, and S. Guha
Ising

From Ising Resonant Fluctuations to Static Uniaxial Order in Antiferromagnetic and Weakly Superconducting CeCo(In_(1−x)Hg_x)_5 (x = 0.01)

C. Stock, J. A. Rodriguez-Rivera, K. Schmalzl, F. Demmel, D. K. Singh, F. Ronning, J. D. Thompson, and E. D. Bauer
dd1

Discovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency

H. Zhu, R.He, J. Mao, Q. Zhu, C. Li, J. Sun, W. Ren, Y. Wang, Z. Liu, Z. Tang, A. Sotnikov, Z. Wang, D. Broido, D. J. Singh, G. Chen, K. Nielsch & Z. Ren
g1

Observation of Out-of-Plane Spin Texture in a SrTiO3 (111) Two-Dimensional Electron Gas

P. He, S. Walker, S. S.-L. Zhang, F. Y. Bruno, M.  S. Bahramy, J. M. Lee, R. Ramaswamy, K. Cai, O. Heinonen, G. Vignale, F. Baumberger, and H. Yang
c1

Visualizing electronic excitations with the particle-hole map: orbital localization and metric space analysis

Pluhar, Edward A.; Ullrich, Carsten A.
Li

A New Technique for Measuring Polycyclic Aromatic Hydrocarbon Emission in Different Environments

Xie, Yanxia; Ho, Luis C.; Li, Aigen; Shangguan, Jinyi
Oligomers

Correlating Charge Transport with Structure in Deconstructed Diketopyrrolopyrrole Oligomers: A Case Study of a Monomer in Field-Effect Transistors

A. Pickett, M. Torkkeli, T. Mukhopadhyay, B. Puttaraju, A. Laudari, A. E. Lauritzen, O. Bikondoa, J. Kjelstrup-Hansen, Matti Knaapila, S. Patil, and S. Guha
honeycomb

Scaling of nonlinear susceptibilities in an artificial permalloy honeycomb lattice

A. Dahal, Y. Chen, B. Summers, and D. K. Singh
ARPES

Experimental and theoretical electronic structure and symmetry effects in ultrathin NbSe2 films

C. Xu, X. Wang, P. Chen, D. Flototto, J. Hlevyack, M. Lin, G. Bian et al
iridate

Stability of the antiferromagnetic state in the electron doped iridates

Sayantika Bhowal, Jamshid Moradi Kurdestany and Sashi Satpathy
Thermo

Thermoelectric properties of layered NaSbSe2

Aditya Putatunda, Guangzong Xing, Jifeng Sun, Yuwei Li and David J. Singh
DNA

Hierarchical Assembly of RNA Three-Dimensional Structures Based on Loop Templates

Xiaojun Xu and Shi-Jie Chen
pre

Bipolar Conduction as the Possible Origin of the Electronic Transition in Pentatellurides: Metallic vs Semiconducting Behavior

P. Shahi, D. J. Singh, J. P. Sun, L. X. Zhao et al.
Bilinear

Bilinear magnetoelectric resistance as a probe of three-dimensional spin texture in topological surface states

Pan He, Steven S.-L. Zhang, Dapeng Zhu, Yang Liu, Yi Wang, Jiawei Yu, Giovanni Vignale and Hyunsoo Yang
MoC

Multiple topological electronic phases in superconductor MoC

Angus Huang, Adam D. Smith, Madison Schwinn, Qiangsheng Lu, Tay-Rong Chang, Weiwei Xie, Horng-Tay Jeng, and Guang Bian
NaSbSe2

Thermoelectric properties of layered NaSbSe2

Aditya Putatunda, Guangzong Xing, Jifeng Sun, Yuwei Li and David J. Singh

Magnetic Diode Behavior at Room Temperature in 2D Honeycombs

Summers, Brock; Dahal, Ashutosh; Singh, Deepak K.
NaOsO3

Effect of structural distortion on the electronic band structure of NaOsO3 studied within density functional theory and a three-orbital model

Mohapatra, Shubhajyoti; Bhandari, Churna; Satpathy, Sashi; et al.
SPIN

Spin Solid versus Magnetic Charge Ordered State in Artificial Honeycomb Lattice of Connected Elements

Glavic, Artur; Summers, Brock; Dahal, Ashutosh; Kline, Joseph; Van Herck, Walter; Sukhov, Alexander; Ernst, Arthur; Singh, Deepak K.
RNA

IsRNA: An Iterative Simulated Reference State Approach to Modeling Correlated Interactions in RNA Folding

Dong Zhang; Shi-Jie Chen
CuI

Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles

Yuwei Li, Jifeng Sun, and David J. Singh
RNA

Hexahydrated Mg2+ Binding and Outer-Shell Dehydration on RNA Surface

Tao Yu, Shi-Jie Chen
CLIO​

MUSE spectroscopy and deep observations of a unique compact JWST target, lensing cluster CLIO

Alex Griffiths, Christopher J Conselice, Mehmet Alpaslan, Brenda L Frye, Jose M Diego, Adi Zitrin, Haojing Yan Zhiyuan Ma, et al.
Twisted gravitational waves

Twisted gravitational waves

Donato Bini; Carmen Chicone; Bahram Mashhoon
Peptide Nanotubes

Functionalized Self-Assembled Peptide Nanotubes with Cobalt Ferrite Nanoparticles for Applications in Organic Electronics

Soma Khanra, Md Abdullah-Al Mamun, Fabio F. Ferreira, Kartik Ghosh, and Suchismita Guha
2D Honeycombs

Magnetic Diode Behavior at Room Temperature in 2D Honeycombs

Brock Summers, Ashutosh Dahal, and Deepak K. Singh
CePtZn

Gapped excitation in dense Kondo lattice CePtZn

L. Harriger, S. M. Disseler, J. Gunasekera, J. Rodriguez-Rivera, J. Pixley, P. Manfrinetti, S. K. Dhar, and D. K. Singh
Anderson

Quantum Magnetic Properties in Perovskite with Anderson Localized Artificial Spin-1/2

J. Gunasekera, A. Dahal, Y. Chen, J. A. Rodriguez-Rivera, L. W. Harriger, S. Thomas, T. W. Heitmann, V. Dugaev, A. Ernst, and D. K. Singh
Honeycomb

New Description of Evolution of Magnetic Phases in Artificial Honeycomb Lattice

B. Summers, Y. Chen, A. Dahal & D. K. Singh
CrSb1+x

Possible superconductivity in chemically doped CrSb1+x

Ashutosh Dahal, Jagath Gunasekera, and Deepak K. Singh
Artificial Honeycomb Lattice

Spin Solid versus Magnetic Charge Ordered State in Artificial Honeycomb Lattice of Connected Elements

 

Artur Glavic, Brock Summers, Ashutosh Dahal, Joseph Kline, Walter Van Herck, Alexander Sukhov, Arthur Ernst, and Deepak K. Singh
Dzyaloshinskii-Moriya interaction

Dzyaloshinskii-Moriya interaction in the presence of Rashba and Dresselhaus spin-orbit coupling

Mohammad M. Valizadeh; S. Satpathy
Larmor

Spin-helix Larmor mode

Karimi, Shahrzad; Ullrich, Carsten A.; D'Amico, Irene; Perez, Florent
FeB

DFT calculation for stability and strength of iron borides

Huang, H. H.;  Fan, Xiaofeng; Yang, G. M.; Singh, David J.; Zheng, W. T.
table1

Normal gravity field in relativistic geodesy

Kopeikin, Sergei; Vlasov, Igor; Han, Wen-Biao
Pt-Bi

Pt–Bi Antibonding Interaction: The Key Factor for Superconductivity in Monoclinic BaPt2Bi2

X. Gui, L. Xing, X. Wang, G. Bian, R. Jin, and W. Xie
Pb5Sb8S17

Pb5Sb8S17 quantum dot-sensitized solar cells with an efficiency of 6% under 0.05 sun: Theoretical and experimental studies

Sie, Sheng-Fong; Suriyawong, Nipapon; Shi, Jen-Bin; He, Xin; Zhang, Lijun; Singh, David J.; Lee, Ming-Way
artificial honeycomb lattice

Fractional electrical dimensionality in the spin solid phase of artificial honeycomb lattice

Dahal, A.; Summers, B.; Singh, D. K.
Stanene

Gapped Electronic Structure of Epitaxial Stanene on InSb(111)

C.-Z. Xu, Y.-H. Chan, P. Chen, X. Wang, D. Floetotto, J. A. Hlevyack, G. Bian, S.-K. Mo, M.-Y. Chou and T.-C. Chiang
RAlGe

Magnetic and noncentrosymmetric Weyl fermion semimetals in the RAlGe family of compounds (R = rare earth)

G. Chang, B. Singh, S.-Y. Xu, G. Bian et al.
Nanopore electric snapshots of an RNA tertiary folding pathway

Nanopore electric snapshots of an RNA tertiary folding pathway

Xinyue Zhang, Dong Zhang, Chenhan Zhao, Kai Tian, Ruicheng Shi, Xiao Du, Andrew J. Burcke, Jing Wang, Shi-Jie Chen, Li-Qun Gu
Docking-based inverse virtual screening: methods, applications, and challenges

Docking-based inverse virtual screening: methods, applications, and challenges

Xianjin Xu, Marshal Huang, Xiaoqin Zou
Temperature-dependent magnetism in artificial honeycomb lattice of connected elements

Temperature-dependent magnetism in artificial honeycomb lattice of connected elements

Summers, B.; Debeer-Schmitt, L.; Dahal, A.; Glavic, A.; Kampschroeder, P.; Gunasekera, J.; Singh, D. K.
SnFe4Sb12

Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite SnFe4Sb12

Fu, Yuhao; He, Xin; Zhang, Lijun; Singh, David J.
compounds targeting the farnesoid X receptor

Lessons learned from participating in D3R 2016 Grand Challenge 2: compounds targeting the farnesoid X receptor

Duan, Rui; Xu, Xianjin; Zou, Xiaoqin
The Hessian Blob Algorithm: Precise Particle Detection in Atomic Force Microscopy Imagery

The Hessian Blob Algorithm: Precise Particle Detection in Atomic Force Microscopy Imagery

Brendan P. Marsh, Nagaraju Chada, Raghavendar Reddy Sanganna Gari, Krishna P. Sigdel & Gavin M. King
Structure and evolution of semiconducting buffer graphene grown on SiC(0001)

Structure and evolution of semiconducting buffer graphene grown on SiC(0001)

M. Conrad, J. Rault, Y. Utsumi, Y. Garreau, A. Vlad, A. Coati, J.-P. Rueff, P. F. Miceli, and E. H. Conrad
Wide Band Gap Semiconductor from a Hidden 2D Incommensurate Graphene Phase

Wide Band Gap Semiconductor from a Hidden 2D Incommensurate Graphene Phase

Matthew Conrad, Feng Wang, Meredith Nevius, Katherine Jinkins, Arlensiú Celis, Maya Narayanan Nair, Amina Taleb-Ibrahimi, Antonio Tejeda, Yves Garreau, Alina Vlad, Alessandro Coati, Paul F. Miceli, and Edward H. Conrad
The mid-infrared polarization of the Herbig Ae star WL 16: an interstellar origin?

The mid-infrared polarization of the Herbig Ae star WL 16: an interstellar origin?

H. Zhang, C.M. Telesco, E. Pantin, D. Li, C.M. Wright, N. Marinas, P. Barnes, Aigen Li, & C. Peckham
Detection of Polarized Infrared Emission by Polycyclic Aromatic Hydrocarbons in the MWC 1080 Nebula

Detection of Polarized Infrared Emission by Polycyclic Aromatic Hydrocarbons in the MWC 1080 Nebula

H. Zhang, C.M. Telesco, T. Hoang, Aigen Li, E. Pantin, C.M. Wright, D. Li, P. Barnes
Laser-Induced Monolithic Fabrication of Flexible ZnS/SnO2 Ultraviolet Photodetectors with Lateral Graphene Electrodes

Laser-Induced Monolithic Fabrication of Flexible ZnS/SnO2 Ultraviolet Photodetectors with Lateral Graphene Electrodes

C. Zhang, Y. Xie, H. Deng, T. Tumlin, C. Zhang, J. Su, P. Yu, and J. Lin
Spatial Convolution for Mirror Image Suppression in Fourier Domain Optical Coherence Tomography

Spatial Convolution for Mirror Image Suppression in Fourier Domain Optical Coherence Tomography

M. Zhang, L. Ma, and P. Yu
Probing Nonlinear Optical Coefficients in Self-Assembled Peptide Nanotubes

Probing Nonlinear Optical Coefficients in Self-Assembled Peptide Nanotubes

Probing Nonlinear Optical Coefficients in Self-Assembled Peptide Nanotubes S. Khanra, K. Ghosh, F. Ferreira, W. Alves, F. Punzo, P. Yu, and S. Guha
On Graphene in the Interstellar Medium

On Graphene in the Interstellar Medium

X.H.Chen, Aigen Li, K. Zhang
Interstellar Silicon Depletion and the Ultraviolet Extinction

Interstellar Silicon Depletion and the Ultraviolet Extinction

Ajay Mishra, Aigen Li
Insight on the silver catalyst distribution during silicon nanowire array formation: an X-ray reflectivity study

Insight on the silver catalyst distribution during silicon nanowire array formation: an X-ray reflectivity study

Jesse W. Kremenak, Christopher J. Arendse, Franscious R. Cummings, Yiyao Chen, Paul F. Miceli
Electronic fitness function for screening semiconductors as thermoelectric materials

Electronic fitness function for screening semiconductors as thermoelectric materials

G. Xing, J. Sun, X. Fan, W. Zheng and D.J. Singh
Diffuse Interstellar Bands and the Ultraviolet Extinction Curves: The Missing Link Revisited

Diffuse Interstellar Bands and the Ultraviolet Extinction Curves: The Missing Link Revisited

F.Y. Xiang, Aigen Li & J.X. Zhong
On the silicate crystallinities of oxygen-rich evolved stars and their mass-loss rates

On the silicate crystallinities of oxygen-rich evolved stars and their mass-loss rates

J.M. Liu, B.W. Jiang, Aigen Li & J. Gao
Silicate Dust in Active Galactic Nuclei

Silicate Dust in Active Galactic Nuclei

Y.X. Xie, Aigen Li and L. Hao
Polycyclic Aromatic Hydrocarbons in Protoplanetary Disks around Herbig Ae/Be and T Tauri Stars

Polycyclic Aromatic Hydrocarbons in Protoplanetary Disks around Herbig Ae/Be and T Tauri Stars

JiYeon Seok & Aigen Li
Polycyclic Aromatic Hydrocarbons with Aliphatic Sidegroups: Intensity Scaling for the C-H Stretching Modes and Astrophysical Implications

Polycyclic Aromatic Hydrocarbons with Aliphatic Sidegroups: Intensity Scaling for the C-H Stretching Modes and Astrophysical Implications

X.J. Yang, Aigen Li, R. Glaser & J.X. Zhong
The carriers of the unidentified infrared emission features: Clues from polycyclic aromatic hydrocarbons with aliphatic sidegroups

The carriers of the unidentified infrared emission features: Clues from polycyclic aromatic hydrocarbons with aliphatic sidegroups

X.J. Yang, R. Glaser, Aigen Li & J.X. Zhong
On the Optical-to-silicate Extinction Ratio as a Probe of the Dust Size in Active Galactic Nuclei

On the Optical-to-silicate Extinction Ratio as a Probe of the Dust Size in Active Galactic Nuclei

Z.Z. Shao, B.W. Jiang & Aigen Li
Predicted lowest-energy structures of (a) MgPb2O3, (b) Ca/SrPb2O3, (c) BaPb2O3, (d) MgPbO2, and (e) Ca/Sr/BaPbO2 as found by first principles crystal structure search

Predicted lowest-energy structures of (a) MgPb2O3, (b) Ca/SrPb2O3, (c) BaPb2O3, (d) MgPbO2, and (e) Ca/Sr/BaPbO2 as found by first principles crystal structure search

Y. Li, L. Zhang and D.J. Singh
Single-Molecule Peptide–Lipid Affinity Assay Reveals Interplay between Solution Structure and Partitioning

Single-Molecule Peptide–Lipid Affinity Assay Reveals Interplay between Solution Structure and Partitioning

T.R. Matin, K.P. Sigdel, M. Utjesanovic, B.P. Marsh, F. Gallazzi, V.F. Smith, I. Kosztin, & G.M. King
SERS active self-assembled diphenylalanine micro/nanostructures: A combined experimental and theoretical investigation

SERS active self-assembled diphenylalanine micro/nanostructures: A combined experimental and theoretical investigation

S. Kogikoski Jr., S. Khanra, W. A. Alves, and S. Guha
Hybrid ZnO-organic semiconductor interfaces in photodetectors: A comparison of two near-infrared donor-acceptor copolymers

Hybrid ZnO-organic semiconductor interfaces in photodetectors: A comparison of two near-infrared donor-acceptor copolymers

A. Pickett, A. Mohapatra, A. Laudari, S. Khanra, T. Ram, S. Patil, and S. Guha
Poisson-like height distribution of Ag nanoislands on Si(111) 7×7

Poisson-like height distribution of Ag nanoislands on Si(111) 7×7

Yiyao Chen, M. W. Gramlich, S. T. Hayden, and P. F. Miceli
Mott metal-insulator transition in the doped Hubbard-Holstein model

Mott metal-insulator transition in the doped Hubbard-Holstein model

Jamshid Moradi Kurdestany and S. Satpathy
Theory of current-induced spin polarization in an electron gas

Theory of current-induced spin polarization in an electron gas

Cosimo Gorini, Amin Maleki Sheikhabadi, Ka Shen, Ilya V. Tokatly, Giovanni Vignale, and Roberto Raimondi
Electrically induced charge-density waves in a two-dimensional electron liquid: Effects of negative electronic compressibility

Electrically induced charge-density waves in a two-dimensional electron liquid:
Effects of negative electronic compressibility

Erica E. Hroblak, Alessandro Principi, Hui Zhao, and Giovanni Vignale
U(1)×SU(2) gauge invariance made simple for density functional approximations

U(1)×SU(2) gauge invariance made simple for density functional approximations

S. Pittalis, G. Vignale, and F. G. Eich
Effective mass of quasiparticles from thermodynamics

Effective mass of quasiparticles from thermodynamics

F. G. Eich, Markus Holzmann, G. Vignale
Transient particle current trough a quantum dot

Functional theories of thermoelectric phenomena

F. G. Eich, M. Di Ventra, and G Vignale
Sergei Kopeikin Book

Metric Theories of Gravity: Perturbations and Conservation Laws

Petrov, Alexander, Kopeikin, Sergei, Lompay, Robert, Tekin, Bayram
Properties of the antiferromagnetic selenite

Properties of the antiferromagnetic selenite MnSeO3 and its non-magnetic analogue ZnSnO3 from first principles calculations

C J Honer, M J Prosniewski, A Putatunda and David J Singh
Computational modelling of the thermoelectric properties of p-type Zintl compound CaMg2Bi2

Computational modelling of the thermoelectric properties of p-type Zintl compound CaMg2Bi2

Jifeng Sun, Jing Shuai, Zhifeng Ren, David J. Singh
The gas-to-extinction ratio and the gas distribution in the Galaxy

The gas-to-extinction ratio and the gas distribution in the Galaxy

Hui Zhu, Wenwu Tian, Aigen Li, Mengfei Zhang

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