Wenchang Lu

Adaptive finite differencing in high accuracy electronic structure calculations

NPJ COMPUTATIONAL MATERIALS, 10(1).

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.

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

APPLIED PHYSICS LETTERS, 122(21).

Ab initio simulations of metal contacts for graphene-based devices

JOURNAL OF APPLIED PHYSICS, 131(21).

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

PHYSICAL REVIEW B, 105(3).

Relaxor ferroelectric polymer exhibits ultrahigh electromechanical coupling at low electric field

SCIENCE, 375(6587), 1418-+.

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

APPLIED SURFACE SCIENCE, 537.

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

MATTER, 4(7), 2448–2459.

Morphology-induced dielectric enhancement in polymer nanocomposites

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

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.

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

INORGANICS, 9(5).

Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence

ACS NANO, 14(4), 5090–5098.

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

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

Structural Insight in the Interfacial Effect in Ferroelectric Polymer Nanocomposites

ADVANCED MATERIALS, 32(49).

Direct writing of heterostructures in single atomically precise graphene nanoribbons

Physical Review Materials, 3(1).

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

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

Design of Atomically Precise Nanoscale Negative Differential Resistance Devices

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

Ferroelectric polymers exhibiting behaviour reminiscent of a morphotropic phase boundary

Nature, 562(7725), 96–100.

Oxidization stability of atomically precise graphene nanoribbons

Physical Review Materials, 2(1).

Controllable conversion of quasi-freestanding polymer chains to graphene nanoribbons

Nature Communications, 8(1).

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

Nano Energy, 32, 73–79.

Seamless Staircase Electrical Contact to Semiconducting Graphene Nanoribbons

Nano Letters, 17(10), 6241–6247.

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

Nanoscale, 9(4), 1687–1698.

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

Carbon, 101, 177–183.

Self-Organized and Cu-Coordinated Surface Linear Polymerization

Scientific Reports, 3(1), 2102.

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

ACS NANO, 6(10), 9267–9275.

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

ACS NANO, 6(1), 566–572.

Theory of nitrogen doping of carbon nanoribbons: Edge effects

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

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

PHYSICAL REVIEW B, 81(12).

Negative Differential Resistance in C60-Based Electronic Devices

ACS Nano, 4(12), 7205–7210.

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

Physical Review Letters, 105(23).

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

PHYSICAL REVIEW B, 80(16).

First-principles methodology for quantum transport in multiterminal junctions

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

Functional implications of multistage copper binding to the prion protein

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

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

ACS Nano, 2(8), 1517–1522.

Edge States and Optical Transition Energies in Carbon Nanoribbons

Physical Review Letters, 101(24).

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

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

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

Journal of Chemical Physics, 128(2).

Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

PHYSICAL REVIEW B, 77(24).

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.

Recent developments and applications of the real-space multigrid method

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

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

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

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

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

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

PHYSICAL REVIEW B, 76(8).

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.

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.

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

PHYSICAL REVIEW B, 74(19).

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

Nano Letters, 5(5), 847–851.

Nonequilibrium Quantum Transport Properties of Organic Molecules on Silicon

Physical Review Letters, 95(20).

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.

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-+.

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.

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

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

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

PHYSICAL REVIEW B, 68(11).

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

PHYSICAL REVIEW B, 68(3).

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.

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.