Computational Methods in Physics, Chemistry & Materials Science

  • Professor Naomi Halas is a member of the American Society of Arts and Sciences, the National Academy of Sciences, and the National Academy of Engineering. She is the Founding Director of the Halas Nanophotonics Group at Rice University and Director of the Smalley-Curl Institute. Halas is best known for showing that the nanoscale internal and external morphology of noble metal nanoparticles controls their optical properties.  She was the first person to introduce structural control into the colloidal synthesis of coinage metal nanoparticles to control their optical resonances, which are due to their collective electron oscillations, known as plasmons.  Her work has been the force that merged chemical nanofabrication with optics, giving rise to the field of Plasmonics. She pursues fundamental studies of coupled plasmonic systems as well as applications of plasmonics in biomedicine, optoelectronics, chemical sensing, photocatalysis, and solar water treatment. She is co-founder of Nanospectra Biosciences, a company offering ultralocalized photothermal ablation therapies for cancer based on her nanoparticles, currently in a multi-site clinical trial for prostate cancer.  She is also co-founder of Syzygy Plasmonics, developing a light-based chemical reactor for photocatalyst particles originally invented in her laboratory.
  • Professor Pulickel Ajayan leads research of advanced nanomaterials with specific application areas in alternative energy, multifunctional nanocomposites, and electronics/sensor technologies. Ongoing projects focus on the materials science and engineering of several technologies that will impact society in the future. Energy generation and storage, chemical sensors, nanoelectronics, flexible displays, high performance composites, membrane technologies, coatings, and biomedical technologies are some of the areas explored. With several collaborations at Rice and outside the group is involved in a multi-disciplinary team effort with the goal of developing functional nanomaterials for a rich variety of applications. The Ajayan Research Group is committed to changing the world through discoveries and development of new materials.
  • Professor Hua Guo’s research focuses on electron microscopy, quantitative in-situ testing in SEM/TEM, nanothermometry in TEM, relationships between microstructure and properties of new materials, including amorphous alloys, strongly correlated materials, carbon materials and 2D materials.
  • Professor Yimo Han’s Han Laboratory utilizes electron microscopy and related techniques to investigate a wide range of material systems including low-dimensional nanomaterials, biomaterials/molecules, and interfaces. Her lab aims to understand the structure and properties of material systems at an atomic level. The ultimate goal is to provide novel materials/interface design for next-generation electronics, biosensing, clean energy harvesting, etc.
  • Professor Ming Tang is interested in materials phenomena at mesoscale, which bridge between atomistic building blocks and macroscopic properties. The focus of his research is two-fold: 1) advance novel mesoscale modeling techniques such as the phase-field method to enable more faithful and efficient simulation of structural or functional materials over ever increasing length and time scales, and 2) combine simulation (relying heavily on parallel computation), theory and experiment to explain and predict the thermodynamic stability and kinetic evolution of mesoscale-level structures under different stimuli (thermal, electrochemical, radiational, etc.), and apply obtained insights to tailor microstructural features for improved performance.
  • Professor Robert Vajtai’s work is focused on synthesis and applications of nanomaterials. For synthesis processing, he works on characterization of new, advanced material forms and structures, more specifically of nanometals and nanosized oxides, and different forms of nanocarbon - carbon nanotubes, graphene and macroscopic systems designed and built from these building blocks. He also works on application of nanomaterials for building energy storage devices, multifunctional parts of vehicles, sensors and thermal management systems.
  • Professor Haotian Wang is currently focused on developing novel materials and technologies for important energy and environmental applications including energy storage, catalysis, green synthesis and energy devices. One particular focus is on exploring highly efficient catalysts for very important catalytic reactions, including carbon dioxide reduction, H2O2 generation, N2 reduction, water splitting, fuel cell electrocatalysis, and so on. Coupling electrochemical redox reactions for high-energy rechargeable batteries is also explored. Those fundamental reactions play critical roles in practical applications including renewable energy conversion and storage, chemical or fuels production, water treatment, agriculture fertilization.
  • Professor Boris Yakobson's research interests are in theory and modeling of structure, kinetics, and properties of materials derived from macroscopic and fundamental molecular interactions. He has done ground-breaking work on the physical properties of nanotubes, in particular their electro-mechanics, and recently with graphene and graphane. He is also engaged in the searching for new materials, such as materials for electrical and magnetic applications, and materials for energy and environment, with particular focus on materials for Li-ion batteries, super-capacitors and electro and photo-catalysis.
  • Professor Hanyu Zhu and his Emerging Quantum and Ultrafast Activity Laboratory (EQUAL) engineer materials at the atomic level with light. He is interested in the interplay among the lattice structures, electrons and electromagnetic waves to create quantum behavior that typically only exist in extreme conditions with natural compounds. These artificial materials potentially serve in robust information technology and sensitive detectors beyond the classical limit.
  • Professor Rob Griffin’s research interests lie broadly in understanding the chemical behavior of trace gases and aerosol particles in the troposphere. Only if such behavior is understood can the magnitude of the effects of these species on human health, climate, visibility, etc. be understood. The Griffin Lab's work includes field measurements, computational modeling, and laboratory experiments.
  • Professor Sibani Lisa Biswal’s research program focuses on using chemical, biological, and engineering approaches to study soft materials such as colloids, polymers, lipids, and surfactants. One of her main research area has been in developing new materials using colloidal particles. These synthetic materials are chains of patterned magnetic colloids that have rigidity and length specificity, and are able to demonstrate capability for folding, self-assembly, and specific chemical and biorecognition. Another area of interest is the use of microcantilever beams to investigate the lipid-dependent mechanisms responsible for vesicle rupture and bilayer fusion to form supported lipid bilayers and monolayers. A new area of research her group has moved into is use new assembly methods to develop novel materials for batteries and solar technology.
  • Professor Walter Chapman's research into properties and interfacial structure of complex fluids has applications in the energy and high performance materials industries. His research group uses tools such as molecular simulation, computer visualization, statistical mechanics, and NMR to discover how material properties and structure depend on molecular forces. Professor Chapman’s present research program focuses polymer solutions and blends, associating fluids, confined fluids, natural gas hydrates and asphaltenes.
  • Professor Kyriacos Zygourakis’ research interests span several important areas of chemical reaction engineering and tissue engineering. Applied mathematics, computer simulations, digital video microscopy, thermal analysis and chemical reactor design are integral parts of his research methodology. Currently, his research group is focusing on elucidating the fundamental mechanisms controlling the transport and reaction of nitrogen fertilizers in biochar-amended soils, and on developing hybrid multi-scale models that describe the growth of heterogeneous cell populations in the presence of mass transfer limitations. His research group is also working on designing processes for sustainable production of biochar for carbon sequestration and soil amendment, and for thermal remediation of soils contaminated with heavy hydrocarbons.
  • Professor James Tour champions the field of Synthetic Organic Chemistry, among several other fields. His recent works include the development of versatile laser-induced graphene, flash graphene from waste material, light-activated nanodrills that destroy cancer cells and “superbug” bacteria, silicon-oxide memory circuits that have flown on the International Space Station, the development of graphene quantum dots from coal, asphalt-based materials to capture carbon dioxide from gas wells, and the use of nanoparticles to quench damaging superoxides after an injury or stroke.
  • Professor Peter Rossky is a member of the American Academy of Arts and Sciences, and the The National Academy of Sciences. He is a theoretical chemist interested in understanding the molecular-level processes that underlie an important experimental observation whose origin is controversial or puzzling. His work lies almost entirely within amorphous condensed phase materials (liquids, polymers, molecular clusters), with two very long-standing themes – the role of liquids as an environment for chemistry, and understanding the quantum world within the same dense material domain. Most recently, he has emphasized understanding the time evolution of electronic photo-excited states, particularly in candidate photovoltaic organic materials. He is constantly involved in method development to open up access to increasingly complex dynamical features of chemical systems, such as quantized motion of low mass nuclei (especially protons), electronic energy dissipation, and energy or charge transfer.
  • Professor Gustavo Scuseria’s main research field is computational quantum chemistry, an area where he has made seminal contributions to the development of new methodologies and their application to molecules, solids, and nanoscale systems. Scuseria is also well known for his contributions to the Gaussian suite of programs, a popular software package for quantum chemistry calculations used in academia, government, and industry. Research in the Scuseria group straddles between quantum chemistry, condensed matter physics, and materials science, focusing on novel methods for electronic structure theory, particularly strong correlation, and applications to molecules and materials of importance for energy and the environment.
  • Professor David Alexander is the director of Rice Space Institute. His main area of interest is the study of the dynamic solar corona via the analysis and theoretical interpretation of thermal and non-thermal radiation. His primary contributions have been in the area of solar flare and CME physics where he has developed theoretical models for the production of gamma-rays, hard X-rays, and soft X-ray line broadening. He is involved with a number of projects relating to understanding theinitiation and evolution of solar flares and CMEs by exploring particle production in association with, magnetic topology, helicity injection and filament eruptions.  He currently leads the NSF-funded INSPIRE project to study the magnetic interactions between stars and planets and is devising a novel snapshot hyperspectral imager for Earth remote sensins with colleagues in bioengineering.
  • Professor Stephen Bradshaw’s research interests are concerned with theoretical and computational studies of solar and stellar atmospheres, and fundamental plasma physics processes. He has developed computational models to allow the study of non-Maxwellian electron distributions and their importance to the physics of the solar atmosphere, to solve the hydrodynamic equations for multi-species plasma, and to understand the mechanisms of the heating in the solar corona and in the coronae of Sun-like stars.
  • Professor Frank Toffoletto leads the Rice Space Plasma Modeling Group, the primary research area of which is the understanding the Large Scale structure of magnetospheres, specifically focusing on the Earth’s inner magnetosphere and the ring current. One of the recent discoveries is a theory to quantify the motion of the oscillations of solar wind streams that causes turbulence on Earth’s magnetosphere.
  • Professor Mustafa Amin’s research aims to understand the origin of structure and matter in our cosmos. Some questions that investigated include: How did the universe first got populated with particles during the hot big bang (reheating after inflation)? What is the nature of dark matter (with focus on axions)? Dr. Amin’s expertise lies in exploring the nonlinear dynamics of cosmological fields -- both in the context of the early universe and the contemporary universe.
  • Professor Karl Ecklund is a fellow of American Physics Society. He leads research in in high-precision particle-tracking detectors using pixel technology, and in the measurement of top- and bottom-quark properties in both e+e- and hadron collider experiments. Recent projects include a Department of Energy grant he received  together with Professor Paul Padley, to continue Rice University’s ongoing research at the Large Hadron Collider, or LHC, a particle accelerator consisting of a 17-mile ring of superconducting magnets buried beneath Switzerland and France.
  • Professor Frank Geurts leads the Ultrarelativistic Heavy-Ion Physics group, studying the physics properties of heavy-ion collisions. Investigating the details of these collisions in a laboratory setting is a direct study of the properties of the strong nuclear force that governs the behavior of quarks and gluons. This strong force is described by the theory of Quantum Chromo-Dynamics (QCD). Discoveries in this field of research are also important to cosmology, the study of the early universe, and to condensed-matter physics.
  • Professor Wei Li leads the High Energy Nuclear Physics Group. Their research interests, in broad terms, focus on the experimental investigation of the behavior of nuclear matter under extreme conditions of high temperature and/or energy density, with the central themes being to quantify the properties of hot QGP medium and elucidate its mysterious nature of perfect fluidity using the technique of particle correlations.
  • Professor Paul Padley leads research in Experimental Elementary Particle Physics - the science that tries to understand what the most elementary constituents of matter are and to deduce the laws of nature that govern their interactions. Recent projects include a Department of Energy grant he received  together with Professor Karl Ecklund, to continue Rice University's ongoing research at the Large Hadron Collider, or LHC, a particle accelerator consisting of a 17-mile ring of superconducting magnets buried beneath Switzerland and France.
  • Professor Chris Tunnell leads the Data-Intensive Astroparticle Physics group. His primary research interest is building dark matter detectors. He is also in Rice’s Data Science Initiative and also Cosmology efforts. Particularly, he is interested in detecting dark matter contained in our galactic halo using Earth-based detectors, particle physics techniques, and novel data science and machine learning techniques to measure these small signals.
  • Professor Pablo Yepes researches in the area of heavy ion interactions. This includes the study of matter under extremes conditions of temperature and density, which may provide important clues for the understanding of the early universe. In addition these collisions have opened new possibilities in photon-photon collisions at large energies (photons are quanta of light). He has concentrated his efforts in the STAR experiment at the Relativistic Heavy Ion Collider at the Brookhaven National Laboratory. He played a major role in the design and development of fast analysis tools for the experiment. He has also made essential contributions in the analysis of Ultra-Peripheral Collisions. In addition he is part of a collaboration proposing the use of the next Large Hadronic Collider at CERN (European Laboratory for Particle Physics) in Geneva to study ion-ion interactions.
  • Professor Eugene Levy leads the area of Astrophysics of Star and Planet Formation, concentrating on observations and physical modeling of star formation, newborn stars, protoplanetary disks, and exoplanets. His research focuses on theoretical astrophysics and planetary geophysics, solar and space physics, and magnetohydrodynamics and electrodynamics.
  • Professor Edison Liang’s current research interests are divided between computer simulations of relativistic plasmas and astrophysics, and experimental high energy density physics, which has applications to nuclear fusion, gamma-rays and antimatter creation, laboratory astrophysics, and medical physics. He is also interested in problems in computational fluid dynamics. His group is actively engaged in both theoretical and experimental projects.
  • Professor Andriy Nevidomskyy is an expert in theoretical condensed matter physics, working in the field of strong electron correlations in quantum materials. The collective behaviour of electrons in such materials often results in the emergence of new exotic quantum phases, such as the unconventional superconducti­vity. He is working on the heavy fermion materials and a new class of iron-based supercon­duc­tors, and is particularly interested in the novel quantum phases emerging in frustrated magnets.
  • Professor Peter Nordlander’s research background is in theoretical condensed matter physics and nanophysics. His current research is focused on the theoretical and computational modeling of Plasmonics and Nanophotonics phenomena. He has made several pioneering theoretical contributions to the field of plasmonics. His theory of plasmon hybridization has laid the foundation for a rigorous yet intuitive understanding of how plasmons on adjacent nanostructures interact and hybridize to form collective modes.
  • Professor Anatoly Kolomeisky leads his research group in theoretically investigating the fundamental properties of biological and chemical systems using methods of statistical mechanics. It concentrates on uncovering mechanisms and dynamics of various complex phenomena such as cellular transport, motor proteins and molecular motors, cytoskeleton proteins, error corrections processes in biology, biological signaling, protein-DNA interactions, enzymatic catalysis and dynamics of cancer development. Multi-scale theoretical methods, including analytical calculations, fast numerical computations and extensive computer simulations are utilized in order to obtain a comprehensive molecular picture of underlying processes.
  • Professor Jose Onuchic is a member of the American Academy of Arts and Sciences, and the National Academy of Sciences. He has led the biological physics community to devise an integrated picture of a variety of model biochemical and biological systems. His research has expanded across the scales of molecular-level interactions to cellular systems and multi-cellular structures. At Rice he has moved towards medical applications focusing on cancer. In protein folding, he introduced the concept of protein folding funnels. Convergent kinetic pathways, or folding funnels, guide folding to a unique, stable, native conformation. Energy landscape theory and the funnel concept provide the theoretical framework needed to pose and to address the questions of protein folding and function mechanisms. He also works on theory of chemical reactions in condensed matter with emphasis on biological electron transfer. He is also interested in stochastic effects in gene networks with connections to bacteria decision-making and cancer. Currently his group is also focusing on chromatin folding and function.
  • Professor Peter Wolynes is a member of The National Academy of Sciences, the American Academy of Arts & Sciences, and the American Philosophical Society. The research in the Wolynes Research Lab is broadly concerned with many-body phenomena in biology, chemistry and physics. A major theme is understanding systems where a large diversity of long-lived states is involved, necessitating the use of a statistical characterization of an energy or attractor landscape. His team has shown how a new approach based on "random first order transitions" explains many quantitative relations found empirically both in liquids and under cryogenic conditions where quantum effects play a role. The same ideas show promise in the study of systems as different as high temperature superconductors, polymer assemblies, and microemulsions. They are also useful for describing the three-dimensional structure and dynamics of chromosomes and the interior of living cells.
  • Professor Han Pu’s research interest lies in the field of theoretical ultracold atomic physics, which covers different aspects of Bose-Einstein condensates, degenerate Fermi gases, and quantum optics. The study of ultracold atoms sheds new light into the quantum properties of matter, and has intimate connections to many other fields of physics, such as condensed matter physics, quantum information, and quantum field theory.