Jerzy Bernholc

2020

Chuanxu Ma, Zhongcan Xiao, Alexander A. Puretzky, Hao Wang, Ali Mohsin, Jingsong Huang, Liangbo Liang, Yingdong Luo, Benjamin J. Lawrie, Gong Gu, Wenchang Lu, Kunlun Hong, Jerzy Bernholc, and An-Ping Li (2020): Engineering Edge States of Graphene Nanoribbons for Narrow-Band Photoluminescence, ACS Nano, American Chemical Society, Vol 14, Num 4, pp5090-5098
Yang Liu, Bing Zhang, Wenhan Xu, Aziguli Haibibu, Zhubing Han, Wenchang Lu, J. Bernholc, and Qing Wang (2020): Chirality-induced relaxor properties in ferroelectric polymers, Nature Materials, Springer Nature Limited, Vol 19, Num 11, pp1169-1174
C. T. Kelley, J. Bernholc, E. L. Briggs, Steven Hamilton, Lin Lin, and Chao Yang (2020): Mesh independence of the generalized Davidson algorithm, Journal of Computational Physics, Elsevier B.V., Vol 409, pp109322

2019

Zhongcanm Xiao, Chuanxu Ma, Jingsong Huang, Liangbo Liang, Wenchang Lu, Kunlun Hong, Bobby G. Sumpter, An-Ping Li, and Jerzy Bernholc (2019): Design of Atomically Precise Nanoscale Negative Differential Resistance Devices, Advanced Theory and Simulations, Wiley‐VCH Verlag GmbH & Co., Vol 2, Num 2, pp1800172
Chuanxu Ma, Zhongcan Xiao, Jingsong Huang, Liangbo Liang, Wenchang Lu, Kunlun Hong, Bobby G. Sumpter, J. Bernholc, and An-Ping Li (2019): Direct writing of heterostructures in single atomically precise graphene nanoribbons, Physical Review Materials, American Physical Society, Vol 3, Num 1, pp016001
Zhongcan Xiao, Chuanxu Ma, Wenchang Lu, Jingsong Huang, Liangbo Liang, Kunlun Hong, An-Ping Li, Bobby G. Sumpter, and Jerzy Bernholc (2019): Ab initio investigation of the cyclodehydrogenation process for polyanthrylene transformation to graphene nanoribbons, npj Computational Materials, Springer Nature Limited, Vol 5, Num 1, pp91
Jiayong Zhang, Yongqiang Cheng, Wenchang Lu, Emil Briggs, Anibal J. Ramirez-Cuesta, and J. Bernholc (2019): Large-Scale Phonon Calculations Using the Real-Space Multigrid Method, Journal of Chemical Theory and Computation, American Chemical Society, Vol 15, Num 12, pp6859-6864

2018

Chuanxu Ma, Zhongcan Xiao, Alex A. Puretzky, Arthur P. Baddorf, Wenchang Lu, Kunlun Hong, J. Bernholc, and An-Ping Li (2018): Oxidization Stability of Atomically Precise Graphene Nanoribbons, Physical Review Materials, American Physical Society, Vol 2, Num 1, pp014006
Yang Liu, Haibibu Aziguli, Bing Zhang, Wenhan Xu, Wenchang Lu, J. Bernholc, and Qing Wang (2018): Ferroelectric polymers exhibiting behaviour reminiscent of a morphotropic phase boundary, Nature, Springer Nature Limited, Vol 562, Num 7725, pp96-100

2017

Chuanxu Ma, Zhongcan Xiao, Honghai Zhang, Liangbo Liang, Jingsong Huang, Wenchang Lu, Bobby G. Sumpter, Kunlun Hong, J. Bernholc, and An-Ping Li (2017): Controllable Conversion of Quasi-Freestanding Polymer Chains to Graphene Nanoribbons, Nature Communications, Springer Nature, Vol 8, pp14815
Yash Thakur, Bing Zhang, Rui Dong, Wenchang Lu, C. Iacob, J. Runt, J. Bernholc, and Q.M. Zhang (2017): Generating High Dielectric Constant Blends from Lower Dielectric Constant Dipolar Polymers Using Nanostructure Engineering, Nano Energy, Elsevier BV, Vol 32, pp73--79
Yan Li, Miroslav Hodak, Wenchang Lu, and J. Bernholc (2017): Selective Sensing of Ethylene and Glucose Using Carbon-Nanotube-Based Sensors: An Ab Initio Investigation, Nanoscale, Royal Society of Chemistry, Vol 9, Num 4, pp1687-1698
Natalia V. Dolgova, Corey Yu, John P. Cvitkovic, Miroslav Hodak, Kurt H. Nienaber, Kelly L. Summers, Julien J. H. Cotelesage, Jerzy Bernholc, George A. Kaminski, Ingrid J. Pickering, Graham N. George, and Oleg Y. Dmitriev (2017): Binding of Copper and Cisplatin to Atox1 Is Mediated by Glutathione Through the Formation of Metal-Sulfur Clusters, Biochemistry, American Chemical Society, Vol 56, Num 24, pp3129-3141
Chuanxu Ma, Liangbo Liang, Zhongcan Xiao, Alexander A. Puretzky, Kunlun Hong, Wenchang Lu, Vincent Meunier, J. Bernholc, and An-Ping Li (2017): Seamless Staircase Electrical Contact to Semiconducting Graphene Nanoribbons, Nano Letters, American Chemical Society, Vol 17, Num 10, pp6241-6247

2016

Yan Li, Miroslav Hodak, Wenchang Lu, and J. Bernholc (2016): Mechanisms of NH3 and NO2 Detection in Carbon-Nanotube-Based Sensors: An Ab Initio Investigation, Carbon, Elsevier BV, Vol 101, pp177-183
Rui Dong, V. Ranjan, Marco Buongiorno Nardelli, and J. Bernholc (2016): First-Principles Simulations of PVDF Copolymers with High Dielectric Energy Density: PVDF-HFP and PVDF-BTFE, Physical Review B, American Physical Society, Vol 94, Num 1, pp014210

2015

Bikan Tan, Miroslav Hodak, Wenchang Lu, and J. Bernholc (2015): Charge Transport in DNA Nanowires Connected to Carbon Nanotubes, Physical Review B, American Physical Society, Vol 92, Num 7, pp075429
Rui Dong, V. Ranjan, Marco Buongiorno Nardelli, and J. Bernholc (2015): Atomistic Simulations of Aromatic Polyurea and Polyamide for Capacitive Energy Storage, Physical Review B, American Physical Society, Vol 92, Num 2, pp024203
Yan Li, Miroslav Hodak, and J. Bernholc (2015): Enzymatic Mechanism of Copper-Containing Nitrite Reductase, Biochemistry, American Chemical Society, Vol 54, Num 5, pp1233-1242
Yash Thakur, Rui Dong, Minren Lin, Shan Wu, Zhaoxi Cheng, Ying Hou, J. Bernholc, and Q.M. Zhang (2015): Optimizing Nanostructure to Achieve High Dielectric Response with Low Loss in Strongly Dipolar Polymers, Nano Energy, Elsevier BV, Vol 16, pp227-234

2019

Victor Anisimov, Valery Poltev, Thomas E. Cheatham III, Jerry Bernholc, Rodrigo Galindo–Nurillo (2019): Improving the Agreement of AMBER Simulation of Crystals of Nucleic Acid Bases with Experimental Data, 2019 Blue Waters Annual Report, pp314-315
Jerzy Bernholc, Emil L. Briggs, Miroslav Hodak, Carl T. Kelley, Wenchang Lu, Zhongcan Xiao (2019): Design of Atomically Precise Nanoscale Negative Differential Resistance Devices, 2019 Blue Waters Annual Report, pp128-129

2018

Jerry Bernholc, Emil L. Briggs, Miroslav Hodak, Carl T. Kelley, Wenchang Lu, Zhongcan Xiao (2018): Petascale Simulations of Graphene Nanoribbon Device Structures, 2018 Blue Waters Annual Report, pp168-169

2017

Jerzy Bernholc (2017): Petaflops simulation and design of nanoscale materials and devices, 2017 Blue Waters Annual Report, pp110-111
Jerzy Bernholc (2017): Petaflops simulation and design of nanoscale materials and devices, 2017 Blue Waters Annual Report, pp110-111
Jerzy Bernholc: Petascale Quantum Simulations of Nano Systems and Biomolecules
Blue Waters Symposium 2015, May 12, 2015

Emil Briggs, W. Lu, M. Hodak, Y. Li, C.T. Kelley, and J. Bernholc: Petascale Electronic Structure Code with a New Parallel Eigensolver


APS (American Physical Society) March Meeting 2015; San Antonio, Texas, U.S.A., Mar 3, 2015

Emil Briggs, W. Lu, M. Hodak, and J. Bernholc: Electronic structure calculations on Thousands of CPUs and GPUs


25th annual Workshop on Recent Developments in Electronic Structure Methods; Williamsburg, Virginia, U.S.A., Jun 14, 2013

Research on Blue Waters Points to Cheaper DNA Sequencing with Graphene


Feb 19, 2018

Professor Jerry Bernholc of North Carolina State University is utilizing the National Center for Supercomputing Applications’ Blue Waters supercomputer at the University of Illinois at Urbana-Champaign to explore graphene’s applications, including its use in nanoscale electronics and electrical DNA sequencing.


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Built from the bottom up, nanoribbons pave the way to ‘on–off’ states for graphene


Mar 30, 2017

A new way to grow narrow ribbons of graphene, a lightweight and strong structure of single-atom-thick carbon atoms linked into hexagons, may address a shortcoming that has prevented the material from achieving its full potential in electronic applications. Graphene nanoribbons, mere billionths of a meter wide, exhibit different electronic properties than two-dimensional sheets of the material. “Confinement changes graphene’s behavior,” said An-Ping Li, a physicist at the Department of Energy’s Oak Ridge National Laboratory. Graphene in sheets is an excellent electrical conductor, but narrowing graphene can turn the material into a semiconductor if the ribbons are made with a specific edge shape.


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Researchers Advance Graphene’s Potential as Silicon Alternative


Mar 30, 2017

In the face of a slowing Moore’s law for silicon-based CMOS technology, researchers are on the hunt for a successor to silicon. One of the more promising candidates is graphene, a one-atom thick layer of carbon prized for its strength, flexibilty, lightness and conductivity. Despite graphene’s potential, it is not without challenges. Its biggest shortcoming: it lacks the energy band gap necessary to produce switching devices, like transistors. The big question is how to best imbue graphene with this critical semiconductor functionality. Researchers with the Department of Energy’s Oak Ridge National Laboratory (ORNL) and North Carolina State University have developed a new nanoribbon growing technique that does just this.


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