Jerzy Bernholc

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)

Jakowski, J., Lu, W., Briggs, E., Lingerfelt, D., Sumpter, B. G., Ganesh, P., & Bernholc, J. (2025, January 23). JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol. 1.

Adaptive finite differencing in high accuracy electronic structure calculations

NPJ COMPUTATIONAL MATERIALS, 10(1).

Deposition temperature-mediated growth of helically shaped polymers and chevron-type graphene nanoribbons from a fluorinated precursor

COMMUNICATIONS CHEMISTRY, 7(1).

Dilute Nanocomposites: Tuning Polymer Chain Local Nanostructures to Enhance Dielectric Responses

Rui, G., Bernholc, J., Zhang, S., & Zhang, Q. (2024, February 22). ADVANCED MATERIALS, Vol. 2.

High-temperature semicrystalline/amorphous polymer blends exhibiting enhanced dielectric constant with high breakdown strength

NANO ENERGY, 128.

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.

Giant Electrostriction Enabled by Defect-Induced Critical Phenomena in Relaxor Ferroelectric Polymers

Macromolecules.

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

APPLIED PHYSICS LETTERS, 122(21).

Microstructures and Ferroelectric Properties of Poly(vinylidene fluoride-ter-trifluoroethylene-ter-vinyl fluoride) Terpolymers

Han, Z., Qin, H., Chen, X., Xu, W., Liu, Y., Bernholc, J., & Wang, Q. (2023, June 1). MACROMOLECULES, Vol. 6.

Ab initio simulations of metal contacts for graphene-based devices

JOURNAL OF APPLIED PHYSICS, 131(21).

Curly-Packed Structure Polymers for High-Temperature Capacitive Energy Storage

CHEMISTRY OF MATERIALS, 34(5), 2333–2341.

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

Physical Review B.

Relaxor ferroelectric polymer exhibits ultrahigh electromechanical coupling at low electric field

SCIENCE, 375(6587), 1418-+.

High-entropy polymer produces a giant electrocaloric effect at low fields

NATURE, 600(7890), 664-+.

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).

Chirality-induced relaxor properties in ferroelectric polymers

Nature Materials, 19(11), 1169–1174.

Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence

ACS NANO, 14(4), 5090–5098.

Ab initio investigation of the cyclodehydrogenation process for polyanthrylene transformation to graphene nanoribbons

Npj Computational Materials.

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.

Large-Scale Phonon Calculations Using the Real-Space Multigrid Method

Journal of Chemical Theory and Computation, 15(12), 6859–6864.

Step edge-mediated assembly of periodic arrays of long graphene nanoribbons on Au(111)

Chemical Communications, 55(79), 11848–11851.

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).

Theoretical Investigations of Nano and Bio Structures

Binding of Copper and Cisplatin to Atox1 Is Mediated by Glutathione through the Formation of Metal–Sulfur Clusters

Biochemistry, 56(24), 3129–3141.

Controllable conversion of quasi-freestanding polymer chains to graphene nanoribbons

Nature Communications, 8(1).

Enhancement of the dielectric response in polymer nanocomposites with low dielectric constant fillers

Nanoscale, 9(31), 10992–10997.

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.

First-principles simulations of PVDF copolymers with high dielectric energy density: PVDF-HFP and PVDF-BTFE

Physical Review B, 94(1).

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

Carbon, 101, 177–183.

Atomistic simulations of aromatic polyurea and polyamide for capacitive energy storage

Physical Review B, 92(2).

Charge transport in DNA nanowires connected to carbon nanotubes

Physical Review B, 92(7).

Enzymatic Mechanism of Copper-Containing Nitrite Reductase

Biochemistry, 54(5), 1233–1242.

Optimizing nanostructure to achieve high dielectric response with low loss in strongly dipolar polymers

Nano Energy, 16, 227–234.

Parallel implementation of electronic structure eigensolver using a partitioned folded spectrum method

[ArXiv preprint]. http://arxiv.org/pdf/1502.07806.pdf

Self-Organized and Cu-Coordinated Surface Linear Polymerization

Scientific Reports, 3(1), 2102.

Electric Field Induced Phase Transitions in Polymers: A Novel Mechanism for High Speed Energy Storage

Physical Review Letters, 108(8).

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.

Mechanism of copper(II)-induced misfolding of Parkinson's disease protein

Scientific Reports, 1(1).

Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study

APPLIED PHYSICS LETTERS, 97(6).

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

PHYSICAL REVIEW B, 81(12).

Insights into prion protein function from atomistic simulations

PRION, 4(1), 13–19.

Negative Differential Resistance in C60-Based Electronic Devices

ACS Nano, 4(12), 7205–7210.

Polarization effects and phase equilibria in high-energy-density polyvinylidene-fluoride-based polymers

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 66, 553–557.

Properties of High-Performance Capacitor Materials and Nanoscale Electronic Devices

In J. Bernholc, V. Ranjan, C. Han, W. Lu, & M. B. Nardelli (Eds.), 2010 DoD High Performance Computing Modernization Program Users Group Conference (pp. 195–200).

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

Physical Review Letters, 105(23).

Electronic Properties of High-Performance Capacitor Materials and Nanoscale Multiterminal Devices

2009 DoD High Performance Computing Modernization Program Users Group Conference. Presented at the 2009 DoD High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC).

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.

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.

Multiscale Simulations of High Performance Capacitors and Nanoelectronic Devices

2008 DoD HPCMP Users Group Conference. Presented at the 2008 DoD HPCMP Users Group Conference.

Recent developments and applications of the real-space multigrid method

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

Theoretical Approach to Polarization Effects in Semiconductors

In Polarization Effects in Semiconductors (pp. 2–25).

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

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

Atomic scale design of nanostructures

MOLECULAR PHYSICS, Vol. 105, pp. 147–156.

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

PHYSICAL REVIEW B, 76(8).

Multiscale Simulations of High Performance Capacitors and Nanoelectronic Devices

2007 DoD High Performance Computing Modernization Program Users Group Conference. Presented at the 2007 DoD High Performance Computing Modernization Program Users Group Conference.

Phase Equilibria in High Energy Density PVDF-Based Polymers

Physical Review Letters, 99(4).

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.

Interfacial Segregation and Electrodiffusion of Dopants inAlN/GaNSuperlattices

Physical Review Letters, 96(18).

Multiscale Simulations of Quantum Structures

2006 HPCMP Users Group Conference (HPCMP-UGC'06). Presented at the 2006 HPCMP Users Group Conference.

Multiscale Simulations of Quantum Structures

2005 Users Group Conference (DOD-UGC'05). Presented at the 2005 Users Group Conference (DOD-UGC'05).

Properties of wurtzite w-MnN and of w-MnN inclusions in (Ga,Mn)N

APPLIED PHYSICS LETTERS, 88(9).

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.

Collective polarization effects in beta-polyvinylidene fluoride and its copolymers with tri- and tetrafluoroethylene

Physical Review. B, Condensed Matter and Materials Physics, 72(11).

Electron transport in molecular systems

Journal of Physics: Conference Series, 16, 283–286.

Hydrogenation effect on the structural transition of C-60

CHEMICAL PHYSICS LETTERS, 403(4-6), 359–362.

Nonequilibrium Quantum Transport Properties of Organic Molecules on Silicon

Physical Review Letters, 95(20).

Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding

Physical Review Letters, 94(3).

Theory of Electronic Structure and Magnetic Interactions in (Ga,Mn)N and (Ga,Mn)As

AIP Conference Proceedings, 772, 1331.

Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers

Physical Review Letters, 92(11), 115504.

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.