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Lasse Jensen

Professor of Chemistry


Professional Appointments and Affiliations

Professor of Chemistry


401F Chemistry Building

University Park, PA 16802


B.S. Chemistry, University of Copenhagen, Denmark, 1998

M.S. Chemistry, University of Copenhagen, Denmark, 2000

Ph.D. Chemistry, Rijksuniversiteit Groningen, The Netherlands, 2004

Honors and Awards

Otto Mønsted-Guest Professorship (2015)

ACS OpenEye Outstanding Junior Faculty Award (2012)

Presidential Early Career Award for Scientists and Engineers, PECASE (2010)

NSF Career Award (2010)

ICCMSE Research Excellence Award (2009)

ICCMSE Young Scientist Prize (2005)

Internationalization Fellowship, Danish Research Agency (2000-2004)

ICCMSE 2009 Research Excellence Award


Our research lies in the field of theoretical chemistry and involves developing new methods for simulations of metal-molecule interactions. We seek to use computer simulations to gain a fundamental understanding of the underlying physics and chemistry. We are particularly interested in understanding the optical properties of molecules at the interface of plasmonic nanomaterials.

Molecular Plasmonics

Molecular plasmonics utilizes metallic nanostructures that support surface plasmons (collective electronic excitations) to control and manipulate light at the nanoscale, and has potential applications in a wide range of areas such as optical imaging, nanoscale optical circuits, solar energy harvesting, and ultra-sensitive chemical and biological sensing in areas such as medical diagnostics, biotechnology, drug screening, environmental protection, and food safety. However, a detailed understanding of how plasmons interact with molecules poses a significant challenge and computational methods aimed at addressing this important area are still in their infancy. A central theme in our research is to understand the specific plasmon-molecule interactions that lead to unique linear and nonlinear optical properties using state-of-the-art theoretical methods as well as develop the next generation of tools for molecular plasmonics.

A major thrust in my research focuses on understanding surface-enhanced spectroscopies and in particular surface-enhanced Raman scattering (SERS). In SERS, the nanostructured metal surfaces act as a small optical antenna that when illuminated with light will amplify the molecular signal. SERS is currently the only method that can simultaneously detect a single molecule and provide its chemical fingerprint. However, we only have a rudimentary understanding of the spectroscopical signatures of the molecules interacting with metal nanostructures.  The prospect of single molecule sensitivity mandates an accurate description of the electronic structures of the molecules and the molecule-plasmon interaction. We are developing new multi-scale models that bridges classical electrodynamics for describing the metal nanoparticles and quantum mechanics for describing the electronic structure of molecules. In contrast to most previous work, this enables us to retain the detailed atomistic structure of the nanoparticle and provides a unique tool for addressing the complicated spectroscopy of molecular interacting with plasmonic metal nanoparticles. Our research continues to provide a deeper understanding of the fundamental chemistry and physics of interfacial interactions between molecules and plasmonic nanostructures. We are continuing to work closely with our experimental collaborators both here at Penn State and elsewhere to improve our theoretical modeling as well as test predictions arising from our simulations.

Selected Publications

J. Lee, N. Tallarida, X. Chen, L. Jensen, V. A. Apkarian, "Microscopy with a Single Molecule Scanning Electrometer" Science Advances, 4, eaat5472, 2018

J. Lee, N. Tallarida, X. Chen, P. Liu, L. Jensen, V. A. Apkarian, "Tip-Enhanced Raman Spectromicroscopy: Toward the Chemists’ Microscope" ACS Nano, 11, 11466–11474, 2017

Penchong Liu, Dhabih V. Chulhai, L. Jensen, "Single-Molecule Imaging Using Atomistic Near-Field Tip-Enhanced Raman Spectroscopy" ACS Nano, 11, pp 5094-5102, 2017

Z. Hu, L. Jensen, "Importance of Double-Resonance Effects in Two- Photon Absorption Properties of 25(SR)18" Chem. Sci., 8, 4595-4601, 2017

H. K. Turley, Z. Hu, L. Jensen, J. P. Camden, "Surface-Enhanced Resonance Hyper-Raman Scattering Elucidates the Molecular Ori- entation of Rhodamine 6G on Silver Colloids" J. Phys. Chem. Lett., 8, 1819-1823, 2017

Z. Hu, D. V. Chulhai, and L. Jensen, "Simulating Surface-Enhanced Hyper-Raman Scattering Using Atomistic Electrodynamics- Quantum Mechanical Models" J. Comp. Theo. Comp., 12, 5968-5978, 2016

D. V. Chulhai, L. Jensen, "External orthogonality in subsystem time-dependent density functional theory"

Phys. Chem. Chem. Phys., 18, 21032-21039, 2016

Z. Hu, J. Autschbach, L. Jensen, "Simulating Third-order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory" J. Chem. Theory Comput., 12, 1294-1304, 2016

P. D. Simmons Jr., H. K. Turley, D. W. Silverstein, L. Jensen, J. P. Camden, "Surface-Enhanced Spectroscopy for Higher-Order Light Scattering: A Combined Exper- imental and Theoretical Study of Second Hyper-Raman Scattering" J. Phys. Chem. Lett., 6, 5067, 2015

X. Chen, J. E. Moore, M. Zekarias, L. Jensen, "Atomistic electrodynamics simulations of bare and ligand-coated nanoparticles in the quantum size regime" Nat. Commun., 6, 8921, 2015

N. Chiang, N. Jiang, D.V. Chulhai, E. Pozzi, M. Hersam, L. Jensen, T. Seideman, R. P. Van Duyne, Molecular-Resolution Interrogation of a Porphyrin Monolayer by Ultrahigh Vacuum Tip-Enhanced Raman and Fluorescence Spectroscopy
, Nano Lett., 15, 4114–4120, 2015

J. L. Payton, S. M. Morton, J. E. Moore, L. Jensen, A Hybrid Atomistic Electrodynamics-Quantum Mechanical Approach for Simulating Surface-Enhanced Raman Scattering
, Acc. Chem. Res., 47, 88–99, 2014

M. D. Sonntag, D. Chulhai, T. Seideman, L. Jensen, and R. P. Van Duyne, The Origin of Relative Intensity Fluctuations in Single-Molecule Tip-Enhanced Raman Spectroscopy, J. Am.Chem. Soc., 135, 17187–17192, 2013

D.V. Chulhai, L. Jensen, Determining Molecular Orientation with Surface-Enhanced Raman Scattering using In- Homogenous Electric Fields, J. Phys. Chem. C, 117, 19622-19631, 2013

C. B. Milojevich, D.W. Silverstein, L. Jensen, J. P. Camden Probing Two-Photon Properties of Molecules: Large Non-Condon Effects Dominate the Resonance Hyper-Raman Scattering of Rhodamine 6G, J. Am. Chem. Soc., 133, 14590-14592, 2011

S. M. Morton, D. W. Silverstein, L. Jensen 
Theoretical Studies of Plasmonics using Electronic Structure Theory, Chem. Rev., 111, 3962-3994, 2011