Wenchang Lu

Works (57)

Updated: March 2nd, 2024 14:16

2024 journal article

Adaptive finite differencing in high accuracy electronic structure calculations

NPJ COMPUTATIONAL MATERIALS, 10(1).

By: E. Briggs n, W. Lu n & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: February 2, 2024

2023 article

Electro-thermal actuation in percolative ferroelectric polymer nanocomposites

Liu, Y., Zhou, Y., Qin, H., Yang, T., Chen, X., Li, L., … Wang, Q. (2023, May 25). NATURE MATERIALS, Vol. 5.

By: Y. Liu*, Y. Zhou*, H. Qin n, T. Yang*, X. Chen*, L. Li*, Z. Han*, K. Wang* ...

co-author countries: China 🇨🇳 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: June 12, 2023

2023 journal article

Interfacial origin of dielectric constant enhancement in high-temperature polymer dilute nanocomposites

APPLIED PHYSICS LETTERS, 122(21).

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: June 26, 2023

2022 journal article

Ab initio simulations of metal contacts for graphene-based devices

JOURNAL OF APPLIED PHYSICS, 131(21).

By: H. Qin n, W. Lu n & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: June 3, 2022

2022 journal article

Local manifestations of thickness-dependent topology and edge states in the topological magnet MnBi2Te4

PHYSICAL REVIEW B, 105(3).

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: January 21, 2022

2022 journal article

Relaxor ferroelectric polymer exhibits ultrahigh electromechanical coupling at low electric field

SCIENCE, 375(6587), 1418-+.

By: X. Chen*, H. Qin n, X. Qian*, W. Zhu*, B. Li*, B. Zhang n, W. Lu n, R. Li* ...

co-author countries: China 🇨🇳 France 🇫🇷 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: April 25, 2022

2021 journal article

A monolayer of Pd on ZrC(001) speeds up O-2 dissociation: An ab initio study

APPLIED SURFACE SCIENCE, 537.

By: N. Liu, J. Mao, X. Zhang, Y. Wang, Z. Yang & W. Lu

author keywords: Zirconium carbide; Palladium monolayer; DFT; O-2 dissociation; Oxygen reduction reaction
Source: Web Of Science
Added: December 11, 2020

2021 journal article

High-temperature polymers with record-high breakdown strength enabled by rationally designed chain-packing behavior in blends

MATTER, 4(7), 2448–2459.

By: Q. Zhang*, X. Chen*, B. Zhang n, T. Zhang*, W. Lu n, Z. Chen*, Z. Liu*, S. Kim* ...

co-author countries: China 🇨🇳 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: July 26, 2021

2021 article

Morphology-induced dielectric enhancement in polymer nanocomposites

Zhang, B., Chen, X., Lu, W., Zhang, Q. M., & Bernholc, J. (2021, June 10). NANOSCALE, Vol. 13.

By: B. Zhang n, X. Chen*, W. Lu n, Q. Zhang* & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: June 17, 2021

2021 article

On-surface cyclodehydrogenation reaction pathway determined by selective molecular deuterations

Ma, C., Xiao, Z., Bonnesen, P. V., Liang, L., Puretzky, A. A., Huang, J., … Li, A.-P. (2021, November 16). CHEMICAL SCIENCE, Vol. 11.

By: C. Ma*, Z. Xiao n, P. Bonnesen*, L. Liang*, A. Puretzky*, J. Huang*, M. Kolmer*, B. Sumpter* ...

co-author countries: China 🇨🇳 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: November 29, 2021

2021 journal article

Study of Anharmonicity in Zirconium Hydrides Using Inelastic Neutron Scattering and Ab-Initio Computer Modeling

INORGANICS, 9(5).

co-author countries: United States of America 🇺🇸
author keywords: zirconium hydrides; anharmonicity; density functional theory; inelastic neutron scattering
Sources: Web Of Science, ORCID
Added: April 22, 2021

2020 journal article

Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence

ACS NANO, 14(4), 5090–5098.

By: C. Ma*, Z. Xiao n, A. Puretzky*, H. Wang*, A. Mohsin*, J. Huang*, L. Liang*, Y. Luo* ...

co-author countries: China 🇨🇳 United States of America 🇺🇸
author keywords: graphene nanoribbons; graphene nanodots; mixed-dimensional heterojunctions; quantum-well-like states; scanning tunneling microscopy; first-principles calculations; narrow-band photoluminescence
Sources: Web Of Science, ORCID
Added: May 18, 2020

2020 journal article

Identification of Efficient Single-Atom Catalysts Based on V2CO2 MXene by ab Initio Simulations

JOURNAL OF PHYSICAL CHEMISTRY C, 124(7), 4090–4100.

co-author countries: China 🇨🇳 United States of America 🇺🇸
Source: Web Of Science
Added: March 16, 2020

2020 journal article

Structural Insight in the Interfacial Effect in Ferroelectric Polymer Nanocomposites

ADVANCED MATERIALS, 32(49).

co-author countries: United States of America 🇺🇸
author keywords: atomic force microscopy– infrared spectroscopy; ferroelectrics; filler– matrix interfaces; interfacial effects; polymer nanocomposites
Source: Web Of Science
Added: November 24, 2020

2019 journal article

Direct writing of heterostructures in single atomically precise graphene nanoribbons

Physical Review Materials, 3(1).

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID, Crossref
Added: January 21, 2019

2019 journal article

Insights into the Morphotropic Phase Boundary in Ferroelectric Polymers from the Molecular Perspective

The Journal of Physical Chemistry C, 123(14), 8727–8730.

By: Y. Liu*, B. Zhang n, A. Haibibu*, W. Xu*, Z. Han*, W. Lu n, J. Bernholc n, Q. Wang*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID, Crossref
Added: May 6, 2019

2018 journal article

Design of Atomically Precise Nanoscale Negative Differential Resistance Devices

Advanced Theory and Simulations, 2(2), 1800172.

co-author countries: United States of America 🇺🇸
author keywords: atomically precise devices; band alignment engineering; graphene nanoribbons; negative differential resistance
Sources: Web Of Science, ORCID, Crossref
Added: February 18, 2019

2018 journal article

Ferroelectric polymers exhibiting behaviour reminiscent of a morphotropic phase boundary

Nature, 562(7725), 96–100.

By: Y. Liu*, H. Aziguli*, B. Zhang n, W. Xu*, W. Lu n, J. Bernholc n, Q. Wang*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID, Crossref
Added: October 16, 2018

2018 journal article

Oxidization stability of atomically precise graphene nanoribbons

Physical Review Materials, 2(1).

By: C. Ma*, Z. Xiao n, A. Puretzky*, A. Baddorf*, W. Lu n, K. Hong*, J. Bernholc n, A. Li*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID, Crossref
Added: August 6, 2018

2017 journal article

Controllable conversion of quasi-freestanding polymer chains to graphene nanoribbons

Nature Communications, 8(1).

By: C. Ma*, Z. Xiao n, H. Zhang*, L. Liang*, J. Huang*, W. Lu n, B. Sumpter*, K. Hong* ...

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: August 18, 2019

2017 journal article

Generating high dielectric constant blends from lower dielectric constant dipolar polymers using nanostructure engineering

Nano Energy, 32, 73–79.

By: Y. Thakur*, B. Zhang n, R. Dong n, W. Lu n, C. Iacob*, J. Runt*, J. Bernholc n, Q. Zhang*

co-author countries: United States of America 🇺🇸
author keywords: Dielectrics; Dipolar polymers; Free volume; Blends
Sources: Crossref, Web Of Science, ORCID
Added: August 6, 2018

2017 journal article

Seamless Staircase Electrical Contact to Semiconducting Graphene Nanoribbons

Nano Letters, 17(10), 6241–6247.

co-author countries: United States of America 🇺🇸
author keywords: Electrical contact; graphene nanoribbon; heterostructure; staircase; scanning tunneling microscopy; vibrational modes
Sources: Web Of Science, ORCID, Crossref
Added: August 6, 2018

2017 journal article

Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation

Nanoscale, 9(4), 1687–1698.

By: Y. Li n, M. Hodak n, W. Lu n & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, Crossref, ORCID
Added: August 6, 2018

2016 journal article

Mechanisms of NH3 and NO2 detection in carbon-nanotube-based sensors: An ab initio investigation

Carbon, 101, 177–183.

By: Y. Li n, M. Hodak n, W. Lu n & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2013 journal article

Self-Organized and Cu-Coordinated Surface Linear Polymerization

Scientific Reports, 3(1), 2102.

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID, NC State University Libraries
Added: August 6, 2018

2012 journal article

Electronic Control over Attachment and Self-Assembly of Alkyne Groups on Gold

ACS NANO, 6(10), 9267–9275.

co-author countries: United States of America 🇺🇸
author keywords: scanning tunneling microscopy; molecular reaction; self-assembly; 3D tethering
MeSH headings : Alkynes / chemistry; Crystallization / methods; Electroplating / methods; Gold / chemistry; Macromolecular Substances / chemistry; Materials Testing; Molecular Conformation; Nanostructures / chemistry; Nanostructures / ultrastructure; Particle Size; Surface Properties
Sources: Web Of Science, ORCID
Added: August 6, 2018

2012 journal article

Supramolecular Self-Assembly of pi-Conjugated Hydrocarbons via 2D Cooperative CH/pi Interaction

ACS NANO, 6(1), 566–572.

co-author countries: United States of America 🇺🇸
author keywords: phenylacetylene; self-assembly; STM; supramolecule; hydrogen bonding; magic cluster
MeSH headings : Carbon / chemistry; Computer Simulation; Hydrogen / chemistry; Hydrogen Bonding; Macromolecular Substances / chemistry; Models, Chemical; Models, Molecular; Nanostructures / chemistry; Nanostructures / ultrastructure; Particle Size; Surface Properties
Sources: Web Of Science, ORCID
Added: August 6, 2018

2012 journal article

Theory of nitrogen doping of carbon nanoribbons: Edge effects

The Journal of Chemical Physics, 136(1), 014702.

By: J. Jiang n, J. Turnbull n, W. Lu n, P. Boguslawski n & J. Bernholc n

co-author countries: Poland 🇵🇱 United States of America 🇺🇸
author keywords: ab initio calculations; carbon; conduction bands; density functional theory; effective mass; impurity states; ionisation; nitrogen
MeSH headings : Nanotubes, Carbon / chemistry; Nitrogen / chemistry; Quantum Theory
Sources: Crossref, ORCID
Added: June 30, 2019

2010 journal article

Electron transport in multiterminal molecular devices: A density functional theory study

PHYSICAL REVIEW B, 81(12).

By: K. Saha*, W. Lu n, J. Bernholc n & V. Meunier*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2010 journal article

Negative Differential Resistance in C60-Based Electronic Devices

ACS Nano, 4(12), 7205–7210.

co-author countries: United States of America 🇺🇸
author keywords: molecular device; negative differential resistance; quantum transport; C-60; nonequilibrium Green functions
Sources: Crossref, Web Of Science, ORCID
Added: August 6, 2018

2010 journal article

Quantum-Interference-Controlled Three-Terminal Molecular Transistors Based on a Single Ring-Shaped Molecule Connected to Graphene Nanoribbon Electrodes

Physical Review Letters, 105(23).

By: K. Saha*, B. Nikolić*, V. Meunier*, W. Lu n & J. Bernholc n

co-author countries: Germany 🇩🇪 United States of America 🇺🇸
Sources: Web Of Science, Crossref, ORCID
Added: August 6, 2018

2009 journal article

First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces

PHYSICAL REVIEW B, 80(16).

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2009 journal article

First-principles methodology for quantum transport in multiterminal junctions

The Journal of Chemical Physics, 131(16), 164105.

By: K. Saha*, W. Lu n, J. Bernholc n & V. Meunier*

co-author countries: United States of America 🇺🇸
Sources: Crossref, Web Of Science, ORCID
Added: August 6, 2018

2009 journal article

Functional implications of multistage copper binding to the prion protein

Proceedings of the National Academy of Sciences, 106(28), 11576–11581.

By: M. Hodak n, R. Chisnell n, W. Lu n & J. Bernholc n

co-author countries: United States of America 🇺🇸
author keywords: copper attachment; hybrid DFT; misfolding; neurodegenerative diseases; metalloprotein
Sources: Crossref, Web Of Science, ORCID
Added: August 6, 2018

2008 journal article

Doping-Dependent Negative Differential Resistance in Hybrid Organic/Inorganic Si−Porphyrin−Si Junctions

ACS Nano, 2(8), 1517–1522.

By: F. Ribeiro n, W. Lu n & J. Bernholc n

co-author countries: United States of America 🇺🇸
author keywords: porphyrin; quantum transport; negative differential resistance; silicon; doping
MeSH headings : Computer Simulation; Electric Impedance; Inorganic Chemicals / chemistry; Macromolecular Substances / chemistry; Models, Chemical; Models, Molecular; Molecular Conformation; Nanostructures / chemistry; Nanostructures / ultrastructure; Nanotechnology / methods; Organic Chemicals / chemistry; Particle Size; Porphyrins / chemistry; Semiconductors; Silicon / chemistry; Surface Properties
Sources: Crossref, Web Of Science, ORCID
Added: August 6, 2018

2008 journal article

Edge States and Optical Transition Energies in Carbon Nanoribbons

Physical Review Letters, 101(24).

By: J. Jiang n, W. Lu n & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, Crossref, ORCID
Added: August 6, 2018

2008 journal article

Effects of end group functionalization and level alignment on electron transport in molecular devices

The Journal of Chemical Physics, 128(2), 024708.

By: G. Kim n, S. Wang n, W. Lu n, M. Buongiorno Nardelli n & J. Bernholc n

co-author countries: United States of America 🇺🇸
Source: Crossref
Added: March 8, 2020

2008 journal article

Effects of end group functionalization and level alignment on electron transport in molecular devices

Journal of Chemical Physics, 128(2).

Source: NC State University Libraries
Added: August 6, 2018

2008 journal article

Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

PHYSICAL REVIEW B, 77(24).

By: L. Yu n, V. Ranjan n, W. Lu n, J. Bernholc n & M. Nardelli n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2008 journal article

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems

The Journal of Chemical Physics, 128(1), 014101.

By: M. Hodak n, W. Lu n & J. Bernholc n

co-author countries: United States of America 🇺🇸
MeSH headings : Computer Simulation; Copper / chemistry; Hydrogen / chemistry; Prions / chemistry; Quantum Theory; Thermodynamics; Water / chemistry
Sources: Crossref, ORCID, NC State University Libraries
Added: August 6, 2018

2008 journal article

Recent developments and applications of the real-space multigrid method

Journal of Physics: Condensed Matter, 20(29), 294205.

By: J. Bernholc n, M. Hodak n & W. Lu n

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID, NC State University Libraries
Added: August 6, 2018

2007 journal article

Ab initio simulations of H-2 in Li-doped carbon nanotube systems

Journal of Physics. Condensed Matter, 19(8).

By: A. Sabir, W. Lu, C. Roland & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

2007 journal article

Ab initio simulations of H2 in Li-doped carbon nanotube systems

Journal of Physics: Condensed Matter, 19(8), 086226.

By: A. Sabir, W. Lu*, C. Roland* & J. Bernholc*

Source: Crossref
Added: March 8, 2020

2007 journal article

Implementation of ultrasoft pseudopotentials in large-scale grid-based electronic structure calculations

PHYSICAL REVIEW B, 76(8).

By: M. Hodak n, S. Wang n, W. Lu n & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2007 article

The radiation damage database: Section on helium cross section

Lu, W., & Wechsler, M. S. (2007, April 15). JOURNAL OF NUCLEAR MATERIALS, Vol. 361, pp. 282–288.

By: W. Lu n & M. Wechsler n

co-author countries: United States of America 🇺🇸
Source: Web Of Science
Added: August 6, 2018

2006 article

Density functional theory studies of quantum transport in molecular systems

Meunier, V., Lu, W., Sumpter, B. G., & Bernholc, J. (2006, December). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 106, pp. 3334–3342.

co-author countries: United States of America 🇺🇸
author keywords: transport; nanoelectronics; DFT
Sources: Web Of Science, ORCID
Added: August 6, 2018

2006 journal article

Resonant coupling and negative differential resistance in metal/ferrocenyl alkanethiolate/STM structures

PHYSICAL REVIEW B, 74(19).

By: S. Wang n, W. Lu n, Q. Zhao n & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2005 journal article

Carbon Nanotube−Metal Cluster Composites:  A New Road to Chemical Sensors?

Nano Letters, 5(5), 847–851.

co-author countries: United States of America 🇺🇸
MeSH headings : Ammonia / analysis; Biosensing Techniques / instrumentation; Biosensing Techniques / methods; Borohydrides / analysis; Computer Simulation; Electrochemistry / instrumentation; Electrochemistry / methods; Feasibility Studies; Metals / chemistry; Models, Chemical; Nanotubes, Carbon / chemistry; Transducers
Sources: Web Of Science, Crossref, ORCID
Added: August 6, 2018

2005 journal article

Nonequilibrium Quantum Transport Properties of Organic Molecules on Silicon

Physical Review Letters, 95(20).

By: W. Lu n, V. Meunier* & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, Crossref, ORCID
Added: August 6, 2018

2004 journal article

Atomic indium nanowires on Si(111): the (4 × 1)–(8 × 2) phase transition studied with reflectance anisotropy spectroscopy

Applied Surface Science, 234(1-4), 302–306.

By: K. Fleischer*, S. Chandola*, N. Esser*, W. Richter*, J. McGilp*, W. Schmidt n, S. Wang n, W. Lu n, J. Bernholc n

co-author countries: Germany 🇩🇪 Ireland 🇮🇪 United States of America 🇺🇸
author keywords: indium; silicon; nanowire; surface; phase transition; anisotropy; one dimensional; CDW; RAS; DFT-LDA; calculation
Sources: Crossref, ORCID
Added: March 8, 2020

2004 article

Calculation of surface optical properties: from qualitative understanding to quantitative predictions

Schmidt, W. G., Seino, K., Hahn, P. H., Bechstedt, E., Lu, W., Wang, S., & Bernholc, J. (2004, May 1). THIN SOLID FILMS, Vol. 455, pp. 764-+.

By: W. Schmidt*, K. Seino*, P. Hahn*, E. Bechstedt*, W. Lu n, S. Wang n, J. Bernholc n

co-author countries: Germany 🇩🇪 United States of America 🇺🇸
author keywords: reflectance anisotropy spectroscopy; density-functional calculations; semiconductor surfaces; second harmonic generation
Sources: Web Of Science, ORCID
Added: August 6, 2018

2004 article

Determination of the electron inelastic mean free path in some binary alloys for application in quantitative surface analysis

Fleischer, K., Chandola, S., Esser, N., Richter, W., McGilp, J. F., Schmidt, W. G., … Bernholc, J. (2004, July 31). APPLIED SURFACE SCIENCE, Vol. 235, pp. 15–20.

By: K. Fleischer, S. Chandola, N. Esser, W. Richter, J. McGilp, W. Schmidt, S. Wang, W. Lu, J. Bernholc

co-author countries: Poland 🇵🇱
author keywords: electron inelastic mean free path; binary alloys; quantitative surface analysis; electron spectroscopies; elastic peak electron spectroscopy
Sources: Web Of Science, ORCID
Added: August 6, 2018

2004 journal article

Oxidation- and organic-molecule-induced changes of the Si surface optical anisotropy: ab initio predictions

JOURNAL OF PHYSICS-CONDENSED MATTER, 16(39), S4323–S4334.

By: W. Schmidt n, F. Fuchs*, A. Hermann*, K. Seino*, F. Bechstedt*, R. Passmann*, M. Wahl*, M. Gensch* ...

co-author countries: Germany 🇩🇪 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2003 journal article

Cycloaddition reaction versus dimer cleavage at the Si(001): C5H8 interface

PHYSICAL REVIEW B, 68(11).

By: W. Lu n, W. Schmidt n & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2003 journal article

Nanowire-induced optical anisotropy of the Si(111)-In surface

PHYSICAL REVIEW B, 68(3).

By: S. Wang n, W. Lu n, W. Schmidt n & J. Bernholc n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2003 article

Radiation damage at the aluminum entrance window of the SINQ Target 3

Lu, W., Wechsler, M. S., & Dai, Y. (2003, May 15). JOURNAL OF NUCLEAR MATERIALS, Vol. 318, pp. 176–184.

By: W. Lu n, M. Wechsler n & Y. Dai*

co-author countries: Switzerland 🇨🇭 United States of America 🇺🇸
Source: Web Of Science
Added: August 6, 2018

2002 journal article

Interplay of surface reconstruction and surface electric fields in the optical anisotropy of GaAs(001)

Physical Review. B, Condensed Matter and Materials Physics, 66(8), 085334–085331.

By: W. Schmidt, F. Bechstedt, W. Lu & J. Bernholc

Source: NC State University Libraries
Added: August 6, 2018

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