Physical Chemistry

The Section of Physical Chemistry spans a broad and interdisciplinary field encompassing both theoretical and experimental approaches to uncover fundamental molecular processes and design advanced materials.

Research activities cover molecular electronic structure theory, spectroscopy (IR, THz, Raman, NMR, and time-resolved methods), chemical dynamics, thermodynamics, polymer science, and biophysical chemistry.

Key focus areas include the development of computational and quantum algorithms, the use of vibrational and X-ray spectroscopy to probe molecular interactions, the design of functional polymers for biomedical and technological applications, and thermodynamic modelling - particularly in relation to energy systems such as carbon capture and storage. Furthermore, the section is currently expanding its activities in AI and machine learning for molecular discovery, as well as in advanced NMR method development for the characterization and design of new materials, supported by recent strategic recruitments.

The section integrates deep theoretical competence with advanced experimental methodologies, fostering strong collaboration between theory, computation, and experiments. It hosts ten research groups and maintains active partnerships across DTU, with industry, and with international large-scale facilities. The section is particularly strong in areas that include polymer and interface science, spectroscopy, quantum chemistry, and thermodynamic modelling, with growing activities in AI-accelerated molecular design, NMR, and quantum computing.
Section staff
Section publications

Head of Section

Esben Thormann

Esben Thormann Professor Phone: +45 45252439

Groups and fields of research

Günther Herbert Johannes

Günther Herbert Johannes Peters

Günther Herbert Johannes Peters Professor Department of Chemistry Phone: +45 45252486

Biophysical Chemistry and Biomolecules’ Functionality

Research in my group is dedicated to exploring chemistry at the interface of biology. We aim to understand and manipulate the complex behavior of proteins. Our work has important applications in the pharmaceutical and biotechnology industries, where deep understanding of protein behavior is essential for developing sustainable solutions for protein-based drugs and industrial enzymes.

Given the biological activity, efficiency, and specificity of proteins, maintaining their stability under strict conditions is crucial. Our ongoing projects investigate the intricate relationship between protein structure and function, with a particular focus on protein regulation, protein stability, and the design of inhibitors targeting SARS-CoV-2 protease.

To achieve these goals, our research is multidisciplinary, combining experimental research with advanced in-silico modeling.  The unique combination of state-of-the-art experimental methods and advanced computer simulations allows us to gain a detailed molecular understanding of how protein structure relates to its function and stability.

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Wei Yan

Wei Yan

Wei Yan Professor Department of Chemistry Phone: +45 45252379

Thermodynamics and Phase Behavior

Many important industrial processes, including oil and gas production, underground CO2 sequestration, and various applications of supercritical fluids, happen at elevated pressures. Better design and optimization of these processes require critical experimental data, accurate models and efficient algorithms in phase equilibrium and fluid properties. Our research attempts to cover these three aspects in an integrated manner. A major focus of our research is oil and gas production while our expertise and the general tools developed are applicable to a much wider range where phase equilibrium and thermal physical properties are crucial, such as production of bulk and special chemicals, geological processes, supercritical fluid based technologies, and biotechnological areas

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Erling Halfdan Stenby

Erling Halfdan Stenby

Erling Halfdan Stenby Head of Department, Professor Phone: +45 45252012

Research leader within applied thermodynamics with a number of collaborative projects with Danish and international companies. Since 1996 professor of Applied Thermodynamics working with phase behavior and flow in porous media with links to colloid & interface science, geoscience, and scientific computing. The research has contributed to a range of challenges of great importance for oil, gas, carbon capture and storage (CCS), as well as geothermal energy. Recent work has focused on phase behavior of fluids in confined space at elevated temperature and pressure as well as more generic algorithms for combined chemical and phase equilibrium.

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René Wugt Larsen

René Wugt Larsen

René Wugt Larsen Associate Professor Department of Chemistry Phone: +45 45252027

Intermolecular Interactions and Vibrational Cluster Spectroscopy

The major activities of the group address non-covalent intermolecular forces in the context of molecular recognition mechanisms, hydrogen bond rearrangements dynamics and micro-solvation processes utilizing a combination of novel low-temperature infrared and terahertz cluster spectroscopy and complementary quantum chemical modeling.

Examples from the experimental research program include spectroscopic investigations of weakly bound cluster molecules either embedded in soft “quantum matrices” of neon or 99.9% spin-enriched parahydrogen or isolated in high-throughput pulsed supersonic jet expansions (collaboration partner) together with high-resolution gas phase synchrotron investigations at large-scale synchrotron facilities. 

The group is furthermore engaged in collaborations addressing spectroscopic characterization of novel metal-organic frameworks (molecular materials), organometallic pincer complexes (catalysis and green chemistry) and polymer blends (functional materials).

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Esben Thormann

Esben Thormann

Esben Thormann Professor Department of Chemistry Phone: +45 45252439

Polymers and Functional Interfaces

Our research is centered on the design of functional polymer materials and surface interfaces inspired by nature, with applications in biomedicine and industrial technologies. We combine chemistry, materials science, and biomedical engineering to create smart materials that respond to environmental stimuli and perform under challenging conditions.

Key research areas include bio-inspired adhesives for wet and dry environments, skin adhesives for wearables and wound care, and functional coatings with anti-fouling, anti-icing, and tunable adhesion properties. We also conduct more curiosity-driven research on ion pairing and specific ion effects in hydrated polyelectrolytes, aiming to understand and harness their unique properties in hydrogels and coatings.

By applying a bottom-up, molecular-level design strategy, we aim to push the frontiers of surface and materials chemistry while delivering innovative solutions to real-world challenges.

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Kristoffer Almdal

Kristoffer Almdal

Kristoffer Almdal Professor Department of Chemistry Phone: +45 45258144

Polymer Chemistry, Physics and Self-Organization

The group focuses on identifying and synthesizing (polymer) molecules designed to solve specific tasks. We have particular interest in both self-organization and top down structuring of materials at the micro and nano scale. In self-organization, we study both linear and branched block copolymers primarily to understand the fundamental principles around self-organization. In top down structuring, the focus is on tomographic volumetric printing using photo initiated polymerization by 3D light patterns. These investigations require advanced analytical techniques, which are also applied in related fields such as polymer degradation and biomaterials.

Our research spans polymer synthesis, self-organization phenomena, mesophase structure, rheology, polymer degradation, small angle scattering, size exclusion chromatography, interfaces in polymer composites, polymeric biomaterials, photo initiation, and photo inhibition.

 

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Klaus Braagaard Møller

Klaus Braagaard Møller

Klaus Braagaard Møller Professor Department of Chemistry

Chemical Dynamics and Energy Materials

My research focuses on chemical dynamics, adhering to theoretical and computational physical chemistry as the overall main field of research. Current research involves topics within quantum theory, semi-classical mechanics, reaction dynamics, and ultrafast time-resolved experimental techniques, with applications to photochemistry, (photo) catalysis, and solar and nuclear energy materials. Many projects are conducted in close collaboration with experimentalists. 

Some of our ongoing and recent projects are particularly centered on solvation dynamics, structural dynamics, and electron dynamics.

We employ a range of computational techniques, including electronic-structure calculations, wave-packet quantum dynamics, semi-classical methods, and molecular dynamics simulations. In our work, we use a combination of in-house developed code, open-source tools, and commercial software packages.

 

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Sonia Coriani

Sonia Coriani

Sonia Coriani Professor Department of Chemistry Phone: +45 45252335

Quantum Electronic Structure and Theoretical Spectroscopy

Development of theoretical models and scientific software for molecular property calculations -- both highly correlated electronic structure methods, in particular based on a Coupled Cluster (CC) ansatz, and computationally cheaper approaches, with emphasis on linear-scaling approaches within time-dependent Density-Functional Theory (TDDFT) -- and their applications within a broad range of contexts related to modern spectroscopic experiments.

I have especially made seminal contributions to:

  • Development of new coupled cluster methodologies to compute core-level spectra (core-valence separation, near-edge absorption fine structure, core-ionization potentials and photoelectron spectra), and UV photoionization cross section profiles
  • Development of Damped Response Theory, especially for the coupled cluster wave-function ansatz
  • Development of (gauge-invariant) response-based CC and TDDFT approaches for Magnetic Circular Dichroism, Nuclear Spin Circular Dichroism, Magneto-Chiral Circular Dichroism, Circular Polarized Phoshorescence, Vibrational Circular Dichroism, Raman Scattering, Jones Birefringence

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Niels Engholm Henriksen

Niels Engholm Henriksen

Niels Engholm Henriksen Associate Professor Department of Chemistry Phone: +45 45251595 Mobile: +45 23251595

Femtosecond Quantum Dynamics and Reaction Kinetics

My research concerns the quantum mechanical description of molecules. The goal is to predict and explain experimental observations in chemistry. We are particularly focusing on the femtosecond dynamics of molecules in space and time. Our work involves developing new methods to predict, detect ( film), and control (instruct) the course of chemical reactions at atomic length and time scales. Thus, we explore the microscopic foundation of chemical kinetics, with applications across chemistry.

We use approaches that span analytical and computational methods based on quantum, semiclassical, and statistical mechanics. Using potential energy surfaces obtained from quantum-chemical calculations, we describe the molecular dynamics using the time-dependent Schrödinger equation. Beyond traditional temperature-based control, we study the interaction with ultrashort laser pulses with the aim of controlling chemical reactions. To support this research, we rely extensively on high-performance computing.

The current projects in my group include, “Molecular reaction dynamics” and “Laser control of chemical reactions”.

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Janus Juul Eriksen

Janus Juul Eriksen

Janus Juul Eriksen Associate Professor Department of Chemistry Mobile: +45 42745198

Molecular Electronic-Structure Theory

In our research, we focus on developing novel approaches for decomposing complex electronic-structure theory. In doing so, we continuously seek to explore how spatial locality may be used to further our understanding of molecular phenomena. A variety of computational methods are used to investigate and simulate the inner workings of molecular and solid-state systems where changes to electronic structures can be driven by, e.g., structural distortions, solvent environments, or light-matter interactions.

Our current work spans nearly the full spectrum of electronic-structure theory, ranging from the development of methods capable of simulating moderately sized systems at near-exact accuracy to broadly applicable methods operating at a more limited level of accuracy.

In response to the emergence of new forms of computation, we are interested in addressing the pressing need to calibrate and improve upon today’s leading approximations to formally exact theory. We also explore how alternative views on electronic-structure simulations may challenge the traditional pillars of quantum chemistry. Finally, we study formal decompositions of molecular simulations into contributions associated with either individual atoms or functional moieties. Here, we aim to uncover how such decompositions may allow for the resolution of training data underlying contemporary machine-learning models in chemistry to be improved.

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Jógvan Magnus Haugaard Olsen

Jógvan Magnus Haugaard Olsen

Jógvan Magnus Haugaard Olsen Associate Professor Department of Chemistry Phone: +45 45252002

Theoretical and Computational Biophysical Chemistry

At the theoretical and computational biophysical chemistry (TCBC) group at DTU Chemistry we're developing and applying computational methods to study large and complex molecular systems. The methods are based on multiscale-modeling approaches aimed at ground- and excited-state molecular dynamics simulations and embedding methods for electronic-structure calculations of spectroscopic properties. Our main focus is on simulating spectroscopic processes in biomolecular systems, such as proteins, cell membranes, and nucleic acids, where the analysis and interpretation of experimental spectroscopic studies can be very challenging. We seek to solve this challenge through computational simulations that can provide the link between the measured spectra and the underlying molecular mechanisms.

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Eli Nathan Weinstein

Eli Nathan Weinstein

Eli Nathan Weinstein Assistant Professor Department of Chemistry

Machine Learning for Molecules

Our research bridges fundamental machine learning methodology and its application to molecules. We invent probabilistic methods to obtain a predictive understanding of molecules’ functional properties, and to design new molecules with desired properties. One main line of research focuses on the co-design of experiments and inference algorithms, creating ML techniques to steer chemical synthesis, high-throughput screens and model training. A second line of research focuses on learning from natural experiments that take place outside the laboratory, creating ML techniques to learn from large scale evolutionary and patient data. Overall, we aim to advance fundamental theoretical and practical understanding of machine learning for molecular systems.

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Leo William Gordon

Leo William Gordon

Leo William Gordon Assistant Professor Department of Chemistry

Magnetic Resonance and Electrochemistry

Our research couples magnetic resonance techniques with electrochemical applications to build a holistic understanding of ion transport processes and charge storage mechanisms for battery applications and beyond. Magnetic resonance methods, such as MRI and NMR, are fast and non-destructive, enabling chemically specific characterisation from the atomic to the millimetre length scales.

 

Our main research thrusts involve time-resolved, in-situ measurements of ion transport in membrane materials and battery electrolytes to understand the interplays of thermodynamic and transport phenomena under different operating conditions. We are additionally interested in identifying chemical and electrochemical charge storage mechanisms in battery electrodes. Further, we strive to develop NMR and electrochemical protocols for applications in this research space.

 

Establishing frameworks to understand ionic mass transfer and redox reactions allows for better rational design of materials for bespoke battery and membrane applications.

 

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