DOCSLIB.ORG

Cavity Molecular Dynamics Simulations of Liquid Water Under Vibrational Ultrastrong Coupling

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
Cavity Molecular Dynamics Simulations of Liquid Water Under Vibrational Ultrastrong Coupling Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling Tao E. Lia , Joseph E. Subotnika, and Abraham Nitzana,b,1 aDepartment of Chemistry, University of Pennsylvania, Philadelphia, PA 19104; and bSchool of Chemistry, Tel Aviv University, Tel Aviv 69978, Israel Contributed by Abraham Nitzan, June 11, 2020 (sent for review May 11, 2020; reviewed by Angel Rubio and George C. Schatz) We simulate vibrational strong coupling (VSC) and vibrational The first step toward proving the above hypothesis is to ascer- ultrastrong coupling (V-USC) for liquid water with classical molec- tain whether or not any dynamical property of molecules is ular dynamics simulations. When the cavity modes are resonantly actually changed for a realistic experiment, a goal that forms coupled to the O−H stretch mode of liquid water, the infrared the central objective of this manuscript. In order to investi- spectrum shows asymmetric Rabi splitting. The lower polari- gate whether such modification occurs, below we will model ton (LP) may be suppressed or enhanced relative to the upper VSC and V-USC using cavity molecular dynamics (MD) sim- polariton (UP) depending on the frequency of the cavity mode. ulation, where the nuclei are evolved under a realistic elec- Moreover, although the static properties and the translational dif- tronic ground-state potential surface. Such an approach is an fusion of water are not changed under VSC or V-USC, we do find extension of the usual simplified 1D models where the mat- the modification of the orientational autocorrelation function of ter side is evolved as two-level systems (24–26) or coupled H2O molecules especially under V-USC, which could play a role in harmonic oscillators (16, 17, 27, 28). Although such simplified ground-state chemistry. models are adequate enough for studying Rabi splitting qualita- tively by fitting experimental parameters, these models usually vibrational strong coupling j ultrastrong coupling j molecular dynamics j ignore translation, rotation, and collision, as well as the intri- liquid water cate structure of molecular motion, all of which are crucial for determining the dynamic properties of molecules. There- fore, explicit cavity MD simulations become a more appropriate trong light-matter interactions between a vibrational mode of approach for studying all dynamic properties. Moreover, even Smolecules and a cavity mode have attracted great attention of though one can find a Rabi splitting from 1D models, perform- late (1). The signature of strong interactions is the formation of ing cavity MD simulations is also very helpful for providing lower polariton (LP) and upper polariton (UP), which are mani- more details about the IR spectrum, and this approach can be fested in the Rabi splitting of a vibrational peak in the molecular used to benchmark the validity of 1D models under various infrared (IR) spectrum. According to the normalized ratio (η) conditions. between the Rabi splitting frequency (ΩN ) and the original There have been a few flavors of cavity MD schemes for vibrational frequency (!0), or η = ΩN =2!0, one often classifies electronic strong coupling (29–31). For example, Luk et al. 0 < η < 0:1 as vibrational strong coupling (VSC) and η > 0:1 as (30) applied multiscale quantum mechanics/molecular mechan- vibrational ultrastrong coupling (V-USC) (2). The investigation ics simulation for studying the dynamics of electronic polaritons of VSC or V-USC in liquid phase was initially suggested by for Rhodamine molecules. By contrast, MD simulations for Ebbesen and coworkers (3–5), and it was later found experimen- VSC and V-USC, to our best knowledge, have not been exten- tally that VSC or V-USC can modify the ground-state chemical sively studied before. Therefore, below we will first establish a reaction rates of molecules even without external pumping (6). framework for cavity MD simulation including implementation This exotic catalytic effect provides a brand new way to con- trol chemical reactions remotely. As such, there has been a recent push to understand the origins and implications of VSC Significance and V-USC. While the experimental side has focused on the search for Strong coupling between a vibrational molecular peak and large catalytic effects (7–10) as well as understanding polari- a cavity mode is known to lead to interesting spectroscopic ton relaxation dynamics through two-dimensional (2D)-IR spec- features and even the modification of ground-state chem- troscopy (11, 12), on the theoretical side, the nature of VSC and istry from small molecules to enzyme. Here, we develop a V-USC remains obscured. On the one hand, Rabi splitting can simulation tool for modeling such vibrational strong (and be easily modeled by, for example, diagonalizing a model Hamil- ultrastrong) coupling at the interface between optics, chem- tonian in the singly excited manifold (13–15) or solving equations istry, and biology. With liquid water as an example, our of motion classically for a set of one-dimensional (1D) harmonic simulation not only reveals an asymmetric Rabi splitting in the oscillators (16, 17). On the other hand, a robust explanation infrared spectrum, but also captures cavity modification of the of the catalytic effect of VSC or V-USC remains elusive (18– dynamic properties of water. 21). For example, as recently shown by us and others (21–23), the classical potential of mean force along a reaction pathway Author contributions: T.E.L., J.E.S., and A.N. designed research, performed research, is not changed by usual VSC or V-USC setups for standard analyzed data, and wrote the paper.y experiments of interest. Moreover, as demonstrated below, any Reviewers: A.R., Max Planck Institute for the Structure and Dynamics of Matter; and static equilibrium property of a molecule is not changed under G.C.S., Northwestern University. y VSC or V-USC when nuclei and photons are treated classi- The authors declare no competing interest.y cally. Unfortunately, these findings show that one cannot explain Published under the PNAS license.y the observed effect under VSC or V-USC from a static and Data deposition: The code and simulation data are available on GitHub (https://github. classical point of view. From such a conclusion, one possible com/TaoELi/cavity-md-ipi).y hypothesis of the manifestations of VSC or V-USC effect on 1 To whom correspondence may be addressed. Email: [email protected] chemical rates should arise from the modification of nonequi- This article contains supporting information online at https://www.pnas.org/lookup/suppl/ librium, or dynamical, properties of molecules under VSC doi:10.1073/pnas.2009272117/-/DCSupplemental.y or V-USC. First published July 17, 2020. 18324–18331 j PNAS j August 4, 2020 j vol. 117 j no. 31 www.pnas.org/cgi/doi/10.1073/pnas.2009272117 Downloaded by guest on September 28, 2021 ^ G details, and second, we will investigate the Rabi splitting and the Here, the ground-state molecular Hamiltonian HM = dynamical properties of liquid water. D ^ E ΨGjHMjΨG depends on the nuclear degrees of freedom only The motivation for studying liquid water is twofold. 1) Among common liquids, water shows strong Rabi splitting and strong and can be expressed as catalytic effects under VSC or V-USC (8, 10, 32). More inter- N ^2 ! N esting, when the cavity mode is resonantly coupled to the O−H ^ G X X Pnj ^ (n) ^ X X ^ (nl) HM = + Vg (fRnj g) + Vinter , [2b] stretch mode, experiments (10) have observed that the intensity 2Mnj n=1 j 2n n=1 l>n of the vibrational LP peak is much smaller than the UP peak in the IR spectrum, an observation that cannot be accounted for where the capital letters P^nj , R^ nj , and Mnj denote the momen- by standard strong coupling models. 2) MD simulations of water tum operator, position operation, and mass, respectively, for outside the cavity have been extensively studied, and good agree- j n V^ (n) ment with experiments can be achieved (33–35). Extending such the th nucleus in molecule ; g denotes the intramolecular ^ (nl) simulations to include coupling to cavity modes is expected to potential for molecule n; and Vinter denotes the intermolec- show the cavity-induced spectral changes and provides numbers ular interactions between molecule n and l. The field-related that are directly comparable with experimental results. Hamiltonian becomes (21) 2 General Theory of V-USC N ! G X 1 2 2 1 X 1 H^ = ! q^ + p^k,λ − p d^ng,λ The full-quantum Hamiltonian for light-matter interactions F 2 k,λ k,λ 2 Ω k,λ n=1 0 reads (21, 36) [2c] H^ = H^ + H^ : [1a] N QED M F X X 1 D ^2 E + ng jδdng,λj ng , ^ 2Ω0 Here, QED denotes quantum electrodynamics, HM denotes k,λ n=1 the conventional (kinetic + potential) Hamiltonian for the ^ ^ molecular system where we define d ng,λ ≡ h ng jµ^ n j ng · ξλi and δd ng,λ ≡ µ^ n · ^ 2 ξλ − d ng,λ. Note that, since Coulombic interactions are mod- ^ X p^i ^ ified by proximity to dielectric boundaries in the cavity, the HM = + VCoul (f^ri g), [1b] 2mi ^ (nl) i intermolecular interactions Vinter in Eq. 2b may differ from the free-space form (40, 41). However, as we have argued before PHYSICS where mi , p^i , ^ri denote the mass, momentum operator, and (21), for standard VSC setups with a cavity length on the order position operator for the ith particle (nucleus or electron), of micrometers, V^ (nl) should be nearly identical to those in ^ inter respectively, and VCoul (f^ri g)denotes the Coulombic interaction free space. (See ref. 21 for a brief discussion of the inconsis- operator between all nuclei and electrons.
Load more

Recommended publications
  • 1944, TEL AVIV, ISRAEL ZAHAL (Israeli) Military Service: 1966‐1969 Marital Status (No
    ABRAHAM NITZAN, Ph.D. University of Pennsylvania February 2018 CURRICULUM VITAE Born: 1944, TEL AVIV, ISRAEL ZAHAL (Israeli) Military Service: 1966‐1969 Marital Status (No. of children): Married, 2 children EDUCATION 1961‐1964 Hebrew University, Jerusalem Chemistry B.Sc. Summa cum laude 1964‐1966 Hebrew University, Jerusalem Chemistry M.Sc. Summa cum laude 1970‐1972 Tel‐Aviv University Chemistry Ph.D. Summa cum laude Master's Thesis: On the Radiation Chemistry of Water Supervisor: Professor G. Czapski Doctoral Dissertation: Radiationless Transitions in Molecular Systems Supervisor: Professor J. Jortner ACADEMIC AND PROFESSIONAL EXPERIENCE Period Institute Department Function 2015‐ University of Chemistry Professor Pennsylvania 2014‐2015 Free University Berlin Physics Visiting Professor 2013‐ Tel Aviv University Chemistry Prof. Emeritus 1981‐2013 Tel Aviv University Chemistry Professor 2006‐2012 Northwestern Univ Chemistry Adjunct Professor 2003‐2015 Tel Aviv University Sackler Institute of Director Advanced Studies 1995‐1998 Tel Aviv University Sackler Faculty of Dean Exact Sciences 1990‐1991 Weizmann Institute Chemistry Professor 1984‐1987 Tel Aviv University Chemistry Chairman 1975‐1981 Tel Aviv University Chemistry Assoc. Prof. 1974‐1975 Northwestern Univ Chemistry Assistant Prof 1974‐1975 Univ. of Chicago Chemistry Research Assoc. 1972‐1974 M.I.T. Chemistry Research Assoc. 1 ABRAHAM NITZAN, Ph.D. University of Pennsylvania RESEARCH INTERESTS Theoretical studies of activation, relaxation and energy transfer processes in molecular systems. Theory of transport phenomena in condensed phases and on surfaces. Theory of chemical reaction rates in condensed phases. Theory of ionic diffusion and conductivity in solid ionic conductors, in polymers and in confined systems. Electromagnetic and electronic interactions in small particles and clusters Theoretical investigations of charge transfer and charge separation phenomena in condensed phases, at interfaces and in nano‐junctions.
    [Show full text]
  • R. Stephen Berry 1931–2020
    R. Stephen Berry 1931–2020 A Biographical Memoir by Stuart A. Rice and Joshua Jortner ©2021 National Academy of Sciences. Any opinions expressed in this memoir are those of the authors and do not necessarily reflect the views of the National Academy of Sciences. RICHARD STEPHEN BERRY April 9, 1931–July 26, 2020 Elected to the NAS, 1980 We have prepared this memoir to bear witness to the life of R. Stephen (Steve) Berry, with emphasis on the view that a memorial is about reminding ourselves and others of more than his many and varied contributions to science; it is also to remind us of his personal warmth and freely offered friendship, of his generous support for all of us in a variety of situations, and of his loyalty to his friends and the institutions he served. The record of an individ- ual’s accomplishment is commonly taken to define his/ her legacy. Using that protocol, creative scientists are fortunate in that their contributions are visible, and those contributions endure, or not, on their own merits. Steve Berry was one of the most broadly ranging and influen- tial scientists in the world. His seminal experimental and By Stuart A. Rice theoretical contributions are distinguished by a keen eye and Joshua Jortner for new concepts and innovative and practical analyses. These contributions, which are remarkable in both scope and significance, have helped to shape our scientific perception. They have had, and continue to have, great influence on the development of chemistry, biophysics materials science, the science and technology related to the use, production, and conservation of energy, the societal applications of science and technology, and national and international science policy.
    [Show full text]
  • Curriculum Vitae
    Michael Galperin, Ph.D. University of California San Diego CURRICULUM VITAE January 2021 Name: Michael Galperin Born: May 1969, Ekaterinburg, Russia Marital status: Married (+1) Citizenship: USA, Israel, Russia Office Address: Dept. of Chemistry & Biochemistry Urey Hall, Room 3218 UCSD Mail Code 0340 La Jolla, CA 92093-0340 phone: (858) 246-0511 E-mail: [email protected] URL: http://galperingroup.ucsd.edu/ 1 Michael Galperin, Ph.D. University of California San Diego Research Interests • Electron transport in condensed phases • Dissipation and relaxation processes • Open quantum systems out of equilibrium • Molecular electronics Experience since 07/2020 Professor University of California San Diego, La Jolla, CA, USA 07/2014–06/2020 Associate Professor University of California San Diego, La Jolla, CA, USA 07/2008–06/2014 Assistant Professor University of California San Diego, La Jolla, CA, USA 08/2007–06/2008 Director’s Postdoctoral Fellow Los Alamos National Laboratory, Los Alamos, NM, USA 08/2007–07/2008 Visiting Scholar Northwestern University, Evanston, IL, USA 09/2003–08/2007 Senior Research Associate Northwestern University, Evanston, IL, USA 09/2002–08/2003 Postdoctoral Fellow Duke University, Durham, NC, USA 1991–1995 Junior Scientific Researcher Institute of Metal Physics, Russian Academy of Sciences, Ekaterinburg, Russia 2 Michael Galperin, Ph.D. University of California San Diego Education 03/1996–01/2003 Ph.D. (Chemical Physics) Tel Aviv University, (with distinction) Tel Aviv, Israel 09/1986–06/1991 M.Sc. (Theoretical Physics) Ural State University, (with distinction) Ekaterinburg, Russia Ph.D. Thesis: “Electron tunneling through molecular layers” Supervisor: Prof. Abraham Nitzan Completion: January 2003 M.Sc. Thesis: “Calculation of the spectrum of self-ordering alloy” Supervisor: Prof.
    [Show full text]
  • Equilibrium Consideration
    On the origin of ground-state vacuum-field catalysis: Equilibrium consideration Cite as: J. Chem. Phys. 152, 234107 (2020); https://doi.org/10.1063/5.0006472 Submitted: 02 March 2020 . Accepted: 27 May 2020 . Published Online: 15 June 2020 Tao E. Li , Abraham Nitzan , and Joseph E. Subotnik COLLECTIONS Paper published as part of the special topic on Photocatalysis and Photoelectrochemistry Note: This paper is part of the JCP Special Topic on Photocatalysis and Photoelectrochemistry. ARTICLES YOU MAY BE INTERESTED IN State-pairwise decoherence times for nonadiabatic dynamics on more than two electronic states The Journal of Chemical Physics 152, 234105 (2020); https://doi.org/10.1063/5.0010081 Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects The Journal of Chemical Physics 152, 234108 (2020); https://doi.org/10.1063/5.0010412 Polaritonic normal modes in transition state theory The Journal of Chemical Physics 152, 161101 (2020); https://doi.org/10.1063/5.0007547 J. Chem. Phys. 152, 234107 (2020); https://doi.org/10.1063/5.0006472 152, 234107 © 2020 Author(s). The Journal ARTICLE of Chemical Physics scitation.org/journal/jcp On the origin of ground-state vacuum-field catalysis: Equilibrium consideration Cite as: J. Chem. Phys. 152, 234107 (2020); doi: 10.1063/5.0006472 Submitted: 2 March 2020 • Accepted: 27 May 2020 • Published Online: 15 June 2020 Tao E. Li,1,a) Abraham Nitzan,1,2,b) and Joseph E. Subotnik1,c) AFFILIATIONS 1 Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA 2School of Chemistry, Tel Aviv University, Tel Aviv 69978, Israel Note: This paper is part of the JCP Special Topic on Photocatalysis and Photoelectrochemistry.
    [Show full text]
  • The Grand Challenges in the Chemical Sciences
    The Israel Academy of Sciences and Humanities Celebrating the 70 th birthday of the State of Israel conference on THE GRAND CHALLENGES IN THE CHEMICAL SCIENCES Jerusalem, June 3-7 2018 Biographies and Abstracts The Israel Academy of Sciences and Humanities Celebrating the 70 th birthday of the State of Israel conference on THE GRAND CHALLENGES IN THE CHEMICAL SCIENCES Participants: Jacob Klein Dan Shechtman Dorit Aharonov Roger Kornberg Yaron Silberberg Takuzo Aida Ferenc Krausz Gabor A. Somorjai Yitzhak Apeloig Leeor Kronik Amiel Sternberg Frances Arnold Richard A. Lerner Sir Fraser Stoddart Ruth Arnon Raphael D. Levine Albert Stolow Avinoam Ben-Shaul Rudolph A. Marcus Zehev Tadmor Paul Brumer Todd Martínez Reshef Tenne Wah Chiu Raphael Mechoulam Mark H. Thiemens Nili Cohen David Milstein Naftali Tishby Nir Davidson Shaul Mukamel Knut Wolf Urban Ronnie Ellenblum Edvardas Narevicius Arieh Warshel Greg Engel Nathan Nelson Ira A. Weinstock Makoto Fujita Hagai Netzer Paul Weiss Oleg Gang Abraham Nitzan Shimon Weiss Leticia González Geraldine L. Richmond George M. Whitesides Hardy Gross William Schopf Itamar Willner David Harel Helmut Schwarz Xiaoliang Sunney Xie Jim Heath Mordechai (Moti) Segev Omar M. Yaghi Joshua Jortner Michael Sela Ada Yonath Biographies and Abstracts (Arranged in alphabetic order) The Grand Challenges in the Chemical Sciences Dorit Aharonov The Hebrew University of Jerusalem Quantum Physics through the Computational Lens While the jury is still out as to when and where the impressive experimental progress on quantum gates and qubits will indeed lead one day to a full scale quantum computing machine, a new and not-less exciting development had been taking place over the past decade.
    [Show full text]
  • Energy, Work, Entropy, and Heat Balance in Marcus Molecular Junctions Published As Part of the Journal of Physical Chemistry Virtual Special Issue “Peter J
    pubs.acs.org/JPCB Article Energy, Work, Entropy, and Heat Balance in Marcus Molecular Junctions Published as part of The Journal of Physical Chemistry virtual special issue “Peter J. Rossky Festschrift”. Natalya A. Zimbovskaya and Abraham Nitzan* Cite This: J. Phys. Chem. B 2020, 124, 2632−2642 Read Online ACCESS Metrics & More Article Recommendations ABSTRACT: We present a consistent theory of energy balance and conversion in a single-molecule junction with strong interactions between electrons on the molecular linker (dot) and phonons in the nuclear environment where the Marcus-type electron hopping processes predominate in the electron transport. It is shown that the environmental reorganization and relaxation that accompany electron hopping energy exchange between the electrodes and the nuclear (molecular and solvent) environment may bring a moderate local cooling of the latter in biased systems. The effect of a periodically driven dot level on the heat transport and power generated in the system is analyzed, and energy conservation is demonstrated both within and beyond the quasistatic regime. Finally, a simple model of atomic scale engine based on a Marcus single-molecule junction with a driven electron level is suggested and discussed. I. INTRODUCTION the bridge sites and/or among the bridge sites subjected to local thermalization. This dynamics is usually described by In the past two decades molecular electronics became a well- − − 3,23 27 established and quickly developing field.1 5 Presently, it successive Marcus-type electron transfer processes. Indeed, Marcus theory has been repeatedly and successfully provides a general platform which can be used to consider 28−35 diverse nanoscale electronic and energy conversion devices.
    [Show full text]
  • Arxiv:2103.06749V1 [Physics.Chem-Ph] 11 Mar 2021
    Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations Tao E. Li,1, ∗ Abraham Nitzan,1, 2, y and Joseph E. Subotnik1, z 1Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA 2School of Chemistry, Tel Aviv University, Tel Aviv 69978, Israel For a small fraction of hot CO2 molecules immersed in a liquid-phase CO2 thermal bath, classical cavity molecular dynamics simulations show that forming collective vibrational strong coupling (VSC) between the C O asymmetric stretch of CO2 molecules and a cavity mode accelerates hot- molecule relaxation. The physical mechanism underlying this acceleration is the fact that polaritons, especially the lower polariton, can be transiently excited during the nonequilibrium process, which facilitates intermolecular vibrational energy transfer. The VSC effects on these rates (i) resonantly depend on the cavity mode detuning, (ii) cooperatively depend on molecular concentration or Rabi splitting, and (iii) collectively scale with the number of hot molecules, which is similar to Dicke’s superradiance. For larger cavity volumes, due to a balance between this superradiant-like behavior and a smaller light-matter coupling, the total VSC effect on relaxation rates can scale slower than 1=N, and the average VSC effect per molecule can remain meaningful for up to N ∼ 104 molecules forming VSC. Moreover, we find that the transiently excited lower polariton prefers to relax by transferring its energy to the tail of the molecular energy distribution rather than equally distributing it to all thermal molecules. Finally, we highlight the similarities of parameter dependence between the current finding with VSC catalysis observed in Fabry–Pérot microcavities.
    [Show full text]
  • Raman Scattering from Nonequilibrium Molecular Conduction Junctions Michael Galperin, Mark A
    Subscriber access provided by TEL AVIV UNIV (AO) Letter Raman Scattering from Nonequilibrium Molecular Conduction Junctions Michael Galperin, Mark A. Ratner, and Abraham Nitzan Nano Lett., 2009, 9 (2), 758-762• DOI: 10.1021/nl803313f • Publication Date (Web): 21 January 2009 Downloaded from http://pubs.acs.org on February 18, 2009 More About This Article Additional resources and features associated with this article are available within the HTML version: • Supporting Information • Access to high resolution figures • Links to articles and content related to this article • Copyright permission to reproduce figures and/or text from this article Nano Letters is published by the American Chemical Society. 1155 Sixteenth Street N.W., Washington, DC 20036 NANO LETTERS 2009 Raman Scattering from Nonequilibrium Vol. 9, No. 2 Molecular Conduction Junctions 758-762 Michael Galperin,*,† Mark A. Ratner,‡ and Abraham Nitzan§ Department of Chemistry & Biochemistry, UniVersity of California at San Diego, La Jolla, California 92093, Department of Chemistry, Northwestern UniVersity, EVanston Illinois 60208, and School of Chemistry, The Sackler Faculty of Science, Tel AViV UniVersity, Tel AViV 69978, Israel Received November 3, 2008; Revised Manuscript Received December 26, 2008 ABSTRACT Raman scattering is a potentially important probe of structure, dynamics, and thermal properties of single-molecule conduction junctions. We combine a nonequilibrium Green’s function description of the junction with a generalized scattering theory of the Raman process, which provides the first theoretical description of Raman scattering from such systems. The voltage dependence of the Raman flux shows a characteristic behavior at the conductance threshold resulting from (a) partial populations in the ground and excited molecular levels that give rise to two scattering pathways as well as interference between them and (b) junction heating that affects the Raman intensities.
    [Show full text]
  • Abraham Nitzan
    Abraham Nitzan, University of Pennsylvania Title: Transport and optical response in illuminated molecular junctions Abstract: The interaction of light with molecular conduction junction is attracting growing interest as a challenging experimental and theoretical problem on one hand, and because of its potential application as a characterization and control tool on the other. From both its scientific aspect and technological potential it stands at the interface of two important fields: molecular electronics and molecular plasmonics. I shall review the present state of the art of this field and our work on optical response, switching, Raman scattering, temperature measurements, light generation and photovoltaics in such systems. Bio Abraham Nitzan was born in Israel in 1944, received B.Sc. and M.Sc. degrees from the Hebrew University, and Ph.D degree from Tel Aviv University (TAU) in 1972. Following post doctoral studies at MIT and the University of Chicago he has returned to Tel Aviv University in 1975 where he is a professor of Chemistry since 1982 (Emeritus since 2014). Since 2015 he is a professor of Chemistry at the University of Pennsylvania, USA. At TAU he has served as Chairman of the School of Chemistry in 1984-7, Dean of the Faculty of Sciences in 1995-8 and director of the Institute of Advanced Studies 2003-15. His research focuses on the interaction of light with molecular systems, chemical reactions in condensed phases and interfaces and charge transfer processes in such environments. He has published over 350 papers, a comprehensive text ("Chemical Dynamics in Condensed Phases", Oxford U. Press, 2006), was assigned one patent and has given invited talks in over 150 scientific meetings.
    [Show full text]
  • Biography of Mark A. Ratner BIOGRAPHY
    Biography of Mark A. Ratner BIOGRAPHY ark Ratner describes him- theory is a relatively simple mathemati- self as a theoretical materi- cal model of a disordered system that als chemist. Arguably the relates concentration of conductor sites M youngest of the chemical within a theoretical lattice structure to sciences, materials chemistry is con- the flow (or percolation) of charge, par- cerned with how chemical interactions ticularly ionic diffusion. Below a thresh- control and determine the properties of old concentration, or the percolation materials. Throughout his career, Rat- threshold, the substance is an insulator, ner has aimed to develop models to de- and above that concentration it is a con- fine a theoretical language for how the ductor. Over the past 10 years, Ratner molecular structures of a material are and Nitzan have examined the proper- manifested in its physical properties. His ties both of electron transfer within work has focused on several areas in- molecules and electron transport in mo- cluding charge transport (1, 2), ion lecular wire junctions (11, 12). In such transfer (3), nonlinear optical behavior junctions, single molecules or small (4), and quantum dynamics (5, 6). Elec- groups of molecules conduct electrical tron-transfer reactions, so fundamental current between two electrodes. Because to life, underlie biological processes such of the very small size of the structures, as photosynthesis, cytochrome p450 re- both the molecular electronic structure actions, and cellular respiration as well and the connection between the mole- as materials processes such as electro- chemistry and corrosion. ‘‘It’s one of the cule and the electrodes strongly influ- most important reactions in chemistry, Mark A.
    [Show full text]
  • Curriculum Vitae
    Date of Revision: May 6, 2021 CURRICULUM VITAE A. BIOGRAPHICAL INFORMATION 1. PERSONAL Name: Dvira Segal University Address: Department of Chemistry, University of Toronto, 80 St. George Street, Toronto, Ontario, M5S 3H6 Office Phone: 416 946 0559 Email address: [email protected] 2. DEGREES 2004 Ph.D. (direct program) in Chemistry, Tel Aviv University Title of Graduate thesis: Electron transfer in molecular conductors Supervisor: Professor Abraham Nitzan 1998 B.Sc. in Chemistry Major-Computer Science Minor, CUM LAUDE, Tel Aviv University 3. EMPLOYMENT July 2017- Professor, Department of Chemistry, University of Toronto July 2012-2017 Associate Professor, Department of Chemistry, University of Toronto July 2007-2012 Assistant Professor, Department of Chemistry, University of Toronto 2006-2007 Postdoctoral Fellow Department of Chemistry, Columbia University, New York 2003-2005 Concurrent Postdoc position in: Chemical Physics Department, Weizmann Institute of Science, Rehovot, Israel Department of Chemistry University of British Columbia, Vancouver, Canada 4. HONOURS 2014-2023 Canada Research Chair (Tier II) in Theoretical Chemistry 2010-2012 Alfred P. Sloan Research Fellow 2010-2015 Early Research Award 2000-2003 The Clore scholarship for Ph.D. students 1995, 1996 The Dean's list for academic achievements in the Faculty of Exact Sciences, Tel-Aviv University 5. PROFESSIONAL AFFILIATIONS AND ACTIVITIES Chemical Institute of Canada (CIC): Member Quantum Transport and Thermodynamics Society (QTTS) 1 B. ACADEMIC HISTORY 6A. RESEARCH ENDEAVOURS Field: Theoretical Chemical Physics (a) Quantum transport and dissipation. Our research is focused on the development of analytical and computational methods for describing charge and energy transport processes in condensed phases. This includes: (i) Formulation of methodologies for following the dynamics of many-body quantum sys- tems driven out-of-equilibrium by a potential bias or/and a temperature gradient.
    [Show full text]
  • HSING-TA (THETA)CHEN Department of Chemistry University of Pennsylvania 908-489-4996 231 S
    HSING-TA (THETA)CHEN Department of Chemistry University of Pennsylvania 908-489-4996 231 S. 34 Street, 263 Cret [email protected] Philadelphia, PA 19104 [email protected] CURRENT POSITION Postdoctoral Researcher, University of Pennsylvania, PA 1/2017 – Present - Developed mixed quantum-classical electrodynamics theory and simulation - Analyzed semiclassical simulation of resonance energy transfer and molecular spectroscopy - Explored strong coupling quantum optics using semiclassical and numerically exact approaches EDUCATION Columbia University, NY 10/2016 Ph.D. in Chemical Physics (Advisor: Prof. David Reichman) Thesis: Delving Into Dissipative Quantum Dynamics: From Approximate to Numerically Exact Approaches. Thesis committee: Prof. Bruce Berne, Prof. Andrew Millis, Prof. Richard Friesner, Prof. Seogjoo Jang National Taiwan University, Taiwan 6/2010 M.Sc. in Physics (Advisor: Prof. Shih-I Chu) Thesis: Generalized Floquet approach for time-dependent electron transport: memory effect on the photon-assisted tunneling via a single quantum dot. National Taiwan University, Taiwan 6/2006 B.Sc. in Physics B.Sc. in Mathematics RESEARCH EXPERIENCE Visiting Scholar, IAMS, Academia Sinica, Taiwan 7/2019 – 8/2019 Visiting Postdoctoral Researcher, SLAC/Stanford University, CA 1/2017 – 7/2017 Sackler Postdoctoral Fellow, Tel Aviv University, Israel 6/2016 – 8/2016 Ph.D. Thesis Research, Columbia University, NY 6/2012 – 6/2016 Research Assistant, Center for Quantum Science and Engineering, Taiwan 7/2010 – 7/2011 PUBLICATIONS [17] Tao E. Li, Hsing-Ta Chen, Abraham Nitzan, Joseph E. Subotnik, Quasiclassical Modeling of Cavity Quantum Electrodynamics. arXiv:1910.02299 (2019) [16] Zeyu Zhou, Hsing-Ta Chen, Abraham Nitzan, Joseph E. Subotnik, Non-adiabatic Dynamics in a Laser Field with Floquet Fewest Switches Surface Hopping: The Need for An Accurate Treatment of Coherence and De- coherence Remains.
    [Show full text]