Faculty Publications

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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Molecules and Cells

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 Molecules and Cells

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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Possible Link between Biological and Industrial Nitrogen Fixation

Martin Kirk

Cover of Possible Link between Biological and Industrial Nitrogen Fixation

Nitrogen is an essential nutrient that is abundantly available in Earth's atmosphere in the form of the dinitrogen (N2) molecule, which cannot be assimilated by plants and animals. Instead, living things must obtain their nitrogen through "nitrogen
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Journal of the American Chemical Society 09/2018; 140(44)

Benjamin W. SteinJing YangRegina MteiNicholas J. WiebelhausDominic K. KersiJesse LePluartDennis L. LichtenbergerJohn H. Enemark*Martin L. Kirk*

Cover of Journal of the American Chemical Society 09/2018; 140(44)

Abstract: A multitechnique spectroscopic and theoretical study of the Cp2M(benzenedithiolato) (M = Ti, V, Mo; Cp = η5-C5H5) series provides deep insight into dithiolene electronic structure contributions to electron transfer reactivity and
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