Lasse Jensen

Professional Appointments and Affiliations

Professor of Chemistry

Associate Editor of The Journal of Chemical Physics

Office

401F Chemistry Building
University Park, PA 16802

Education

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

ACS Early-Career Award in Theoretical Chemistry (2017)


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)

Research

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

G. Hu, L. Jensen, "Efficient Simulation of Surface-Enhanced Raman Scattering"  J. Comp. Theo. Comp., 21, 2546-2557, 2025

G. Hu, P. Liu, L. Jensen, "Calculating Molecular Polarizabilities Using Exact Frozen Density Embedding with External Orthogonality"   J. Comp. Theo. Comp., 20,7244-7244, 2024

I. Chaudhry, G. Hu, H. Ye, L. Jensen, "Toward modeling the complexity of the chemical mechanism in SERS"  ACS Nano, 18, 20835-20850, 2024

H. Ye, J. C. Becca, L. Jensen, "Modeling the near-field effect on molecular excited states using the discrete interaction model/quantum mechanical method"  J. Chem. Phys., 160, 014707, 2024

R. L. Thimes, A. V. B. Santos, R. Chen, G. Kaur, L. Jensen, D. M. Jenkins, J. P. Camden, "Using Surface-Enhanced Raman Spectroscopy to Unravel the Wingtip-Dependent Orientation of N-Heterocyclic Carbenes on Gold Nanoparticles", J. Phys. Chem. Lett., 14, 4219-4224, 2023

A. K. Harshan, M. J. Bronson Jr., L. Jensen, "Local-Field Effects in Linear Response Properties within a Polarizable Frozen Density Embedding"  J. Comp. Theo. Comp., 18, 380-393, 2022

J. C. Becca, X. Chen. L. Jensen, "A discrete interaction model/quantum mechanical method for simulating surface-enhanced Raman spectroscopy in solution" J. Chem. Phys. 154, 224705, 2021

R. Chen., L. Jensen, "Interpreting the chemical mechanism in SERS using a Raman bond model" J. Chem. Phys. 152, 0924126, 2020

X. Chen,P. Liu, Z. Hu, L. Jensen, "High-resolution tip-enhanced Raman scattering probes sub-molecular density changes" Nat. Commun., 10, 2567, 2019

P. 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

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

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

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

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

S. M. Morton, L. Jensen, "Understanding the molecule-surface chemical coupling in SERS", J. Am. Chem. Soc., 131, 4090-4098, 2009