Faculty Publications

Molecular Optomechanics Induced Hybrid Properties in Soft Materials Filled Plasmonic Nanocavities

Bisweswar Patra, Bijesh Kafle, and Terefe G. Habteyes

Cover of Molecular Optomechanics Induced Hybrid Properties in Soft Materials Filled Plasmonic Nanocavities

The optomechanical interaction between nanocavity plasmons and molecular vibrations can result in interfacial phenomena that can be tailored for sensing and photocatalytic applications. Here, we report for the first time that plasmon-vibration inte
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Acceleration of 1,3-Dipolar Cycloadditions by Integration of Strain and Electronic Tuning

Jesús M. Dones, Nile S. Abularrage, Namrata Khanal, Brian Gold, and Ronald T. Raines

Cover of Acceleration of 1,3-Dipolar Cycloadditions by Integration of Strain and Electronic Tuning

The 1,3-dipolar cycloaddition between azides and alkynes provides new means to probe and control biological processes. A major challenge is to achieve high reaction rates with stable reagents. The optimization of alkynyl reagents has relied on two s
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Highly Accurate Chip-Based Resequencing of SARS-CoV-2 Clinical Samples

Kendall Hoff, Xun Ding, Lucas Carter, John Duque, Ju-Yu Lin, Samantha Dung, Priyanka Singh, Jiayi Sun, Filip Crnogorac, Radha Swaminathan, Emily N. Alden, Xuechen Zhu, Ryota Shimada, Marijan Posavi, Noah Hull, Darrell Dinwiddie, Adam M. Halasz, Glenn McGall, Wei Zhou*, and Jeremy S. Edwards*

Cover of Highly Accurate Chip-Based Resequencing of SARS-CoV-2 Clinical Samples

Abstract  SARS-CoV-2 has infected over 128 million people worldwide, and until a vaccine is developed and widely disseminated, vigilant testing and contact tracing are the most effective ways to slow the spread of COVID-19. Typical clinic
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The whale shark genome reveals how genomic and physiological properties scale with body size

Jessica A. Weber, Seung Gu Park, Victor Luria, Sungwon Jeon, Hak-Min Kim, Yeonsu Jeon, Youngjune Bhak, Je Hun Jun, Sang Wha Kim, Won Hee Hong, Semin Lee, Yun Sung Cho, Amir Karger, John W. Cain, Andrea Manica, Soonok Kim, Jae-Hoon Kim, Jeremy S. Edwards, Jong Bhak, and George M. Church

Cover of The whale shark genome reveals how genomic and physiological properties scale with body size

Significance We sequenced and analyzed the genome of the endangered whale shark, the largest fish on Earth, and compared it to the genomes of 84 other species ranging from yeast to humans. We found strong scaling relationships between genomic and p
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Triplet Population Dynamics of Single Conjugated Polymer Molecules and Nanoscale Assemblies

David J. Walwark Jr., Benjamin D. Datko, and John K. Grey

Cover of Triplet Population Dynamics of Single Conjugated Polymer Molecules and Nanoscale Assemblies

Abstract The formation of long-lived triplet excited electronic states has important ramifications for conjugated organic materials used in optoelectronic devices. In the case of polymers, unravelling various structural factors mediating triplet p
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A Global Full-Dimensional Potential Energy Surface for the K 2 Rb 2 Complex and Its Lifetime

Dongzheng Yang, Junxiang Zuo, Jing Huang, Xixi Hu, Richard Dawes, Daiqian Xie, Hua Guo

Cover of A Global Full-Dimensional Potential Energy Surface for the K 2 Rb 2 Complex and Its Lifetime

  Abstract: A full-dimensional global potential energy surface for the KRb + KRb → K2 + Rb2 reaction is developed from 20 759 ab initio points calculated using a coupled cluster singles, doubles, and perturbative
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Metal–Dithiolene Bonding Contributions to Pyranopterin Molybdenum Enzyme Reactivity

Jing Yang , John H. Enemark and Martin L. Kirk

Cover of Metal–Dithiolene Bonding Contributions to Pyranopterin Molybdenum Enzyme Reactivity

  Abstract: Here we highlight past work on metal–dithiolene interactions and how the unique electronic structure of the metal–dithiolene unit contributes to both the oxidative and reductive half reactions in pyranopterin molybdenum
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Spectroscopic Signatures of Resonance Inhibition Reveal Differences in Donor-Bridge and Bridge-Acceptor Couplings

David A. Shultz Martin L. Kirk, Jinyuan Zhang, Daniel Earl Stasiw, Guangbin Wang, Jing Yang, Diana Habel-Rodriguez, Benjamin W. Stein, Roger D. Sommer

Cover of Spectroscopic Signatures of Resonance Inhibition Reveal Differences in Donor-Bridge and Bridge-Acceptor Couplings

  Abstract: The torsional dependence of the ground state magnetic exchange coupling (J), and the corresponding electronic coupling matrix element (HDA) for eight transition metal complexes possessing donor-acceptor (D-A) biradical ligands
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Whole Genome Analysis of the Red-Crowned Crane Provides Insight into Avian Longevity

HyeJin Lee, Jungeun Kim, Jessica A. Weber, Oksung Chung, Yun Sung Cho, Sungwoong Jho, JeHoon Jun, Hak-Min Kim, Jeongheui Lim, Jae-Pil Choi, Sungwon Jeon, Asta Blazyte, Jeremy S. Edwards, Woon Kee Paek, and Jong Bhak1

Cover of Whole Genome Analysis of the Red-Crowned Crane Provides Insight into Avian Longevity

The red-crowned crane (Grus japonensis) is an endangered, large-bodied crane native to East Asia. It is a traditional symbol of longevity and its long lifespan has been confirmed both in captivity and in the wild. Lifespan in birds is known to be po
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Insights into the Mechanism of Nonadiabatic Photodissociation from Product Vibrational Distributions. The Remarkable Case of Phenol

Changjian Xie, Bin Zhao, Christopher L. Malbon, David R. Yarkony, Daiqian Xie, Hua Guo

Cover of Insights into the Mechanism of Nonadiabatic Photodissociation from Product Vibrational Distributions. The Remarkable Case of Phenol

  Abstract: The fate of a photo-excited molecule is often strongly influenced by electronic degeneracies, such as conical intersections, which break the Born-Oppenheimer separation of electronic and nuclear motion. Detailed information con
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Adiabatic and nonadiabatic energy dissipation during scattering of vibrationally excited CO from Au(111)

Meng Huang, Xueyao Zhou, Yaolong Zhang, Linsen Zhou, Maite Alducin, Bin Jiang, and Hua Guo

Cover of Adiabatic and nonadiabatic energy dissipation during scattering of vibrationally excited CO from Au(111)

Abstract: A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulations of the recent
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Extending the Representation of Multistate Coupled Potential Energy Surfaces to Include Properties Operators Using Neural Networks: Application to the 1,21A States of Ammonia

Yafu Guan, Hua Guo, David R. Yarkony

Cover of Extending the Representation of Multistate Coupled Potential Energy Surfaces to Include Properties Operators Using Neural Networks: Application to the 1,21A States of Ammonia

  Abstract: Fitting coupled adiabatic potential energy surfaces using coupled diabatic states enables, for accessible systems, nonadiabatic dynamics to be performed with superior accuracy, when compared with that attainable using on-the-fl
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Temperature dependent absorption and emission enhancement factors in plasmon coupled semiconductor heterostructures

Chih-Feng Wang; Sadhvikas Addamane; Ganesh Balakrishnan; Claudia Rivera Lebron; Sharmin Haq; Bisweswar Patra; Kevin J. Malloy; Terefe G. Habteyes

Cover of Temperature dependent absorption and emission enhancement factors in plasmon coupled semiconductor heterostructures

Abstract Localized surface plasmon resonances can increase the quantum efficiency of photon emitters through both absorption and spontaneous emission enhancement effects. Despite extensive studies, experimental results that clearly distinguish the
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Nature Communications 10(1):1-6

Dongzheng Yang; Jing Huang; Xixi Hu; Daiqian Xie Hua Guo;

Cover of Nature Communications 10(1):1-6

  Abstract: Practical calculations of molecular inelastic collisions are computationally very demanding. Here the authors use full-dimensional quantum scattering to calculate energy transfer probabilities in inelastic collision between hydrogen
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