Professor Emeritus of Chemistry, The Hebrew University of Jerusalem
Professor Emeritus of Chemistry, University of California at Irvine
Academic Training:
B.Sc. in Chemistry (with excellence), Hebrew University of Jerusalem, 1965
D.Phil. University of Oxford, England, 1968. Thesis supervisor: Prof. C.A. Coulson
Senior Mathematics Prize (for thesis research), University of Oxford, 1968
Postdoctoral Research Associate (with Prof. Martin Karplus) HarvardUniversity 1968-69
Academic Experience:
Senior Scientist, Weizmann Institute of Science, Rehovot, Israel 1969-75
Associate Professor of Chemistry, Hebrew University, 1976
Professor of Chemistry, Hebrew University, from 1980
Finland Distinguished Professor, University of Helsinki 2011-2015
Saerree K. and Louis P. Fiedler Chair in Chemistry, Hebrew University, from 1989. Emeritus since 2012.
Professor of Chemistry, University of California, Irvine, from 1990. Emeritus since May 2014.
Research Interests:
General: Theoretical and computational chemistry
1.Mechanisms and dynamics of processes in atmospheric chemistry: Chemical reactions in water clusters and at liquid water and ice surfaces. Thermal and photochemical reactions of organic molecules of atmospheric importance. Photochemical reactions in molecular aggregates and aerosols. Formation of molecular complexes and the growth of peptides in the atmosphere.
2. Vibrational spectroscopy of large molecules. Development of methods for vibrational spectroscopy of large molecular systems. Application of vibrational spectroscopy to development of new force fields for large molecules. Vibrational spectroscopy and the development of force fields for biological molecules. Vibrational states, energy levels and spectroscopy of amino acids, peptides, proteins, nucleic acids and saccharides.
3. Computational prediction of new molecules and solid materials: Prediction of new noble gas compounds, and of noble-gas compounds in molecular environments. Aggregates, crystals and other new materials made of noble-gas compounds. Predictions of new molecular crystals and their dynamical properties.
4. Molecular Dynamics using first-principles and semi-empirical electronic structure methods: New MD algorithms using directly high-level ab initio potentials. Semi-empirical potentials for dynamics simulations of chemical and photochemical reactions. Calculations of electronic properties along trajectories for molecular reactions.
Honors and Awards:
Graham Senior Scholarship, PembrokeCollege, University of Oxford, elected 1966
Senior Mathematical Prize for outstanding research Thesis, University of Oxford, 1968
Fellow of the American Physical Society, elected 1989
Saerree K. and Louis P. Fiedler Chair in Chemistry, HebrewUniversity, from 1989
Michael Milken Prize for long-standing excellence in teaching HebrewUniversity, 1990
Recipient of the Max-Planck Research Award (given by the Alexander von Humboldt Foundation, Federal Republic of Germany), 1991
Recipient of the I.M. Kolthoff Prize in Chemistry (given by the Technion – Israel Institute of Technology) 1992
Recipient of the Medal of the University of Helsinki and Rector’s invited lecturer, University of Helsinki, Finland, 1993
Michael Milken Prize for long standing excellence in teaching, HebrewUniversity, 2003
Israel Chemical Society Prize for Research Excellence 2004
Medal of the Institute of Organic Chemistry and Biochemistry of the CzechAcademy of Sciences, 2006
Foreign Member of the FinnishAcademy of Science and Letters, elected 2007.
Festschrift for R.B. Gerber, a Special Issue of The Journal of Physical Chemistry, J. Phys. Chem. A, Vol. 113, Issue 26 (2009). Guest Editors: A.B. McCoy, A.I. Krylov, V. Buch.
Finland Distinguished Professor, University of Helsinki, 2011-2015.
Fellow of The Royal Society of Chemistry (UK) – elected 2013.
ACS Symposium in honor of R.B. Gerber: “A Little Insight Goes a Long Way: A Transformative Role of Theory in Spectroscopy and Chemical Dynamics”. ACS National Meeting, Dallas, Texas, March 16-20, 2014.
Batsheva de Rothschild Seminar in honor of R.B. Gerber, on: Current Challenges in Chemical Dynamics: From Exotic Novel Species to Macromolecules, Neve Ilan, Israel, Oct 12-15, 2015.
Member of the European Union Academy of Sciences (EUAS), elected 2016.
Foreign Member of the American Academy of Arts and Sciences, elected 2016.
Editorial Boards:
Membership of Advisory Editorial Boards:
Member, Editorial Board, Isr. J. Chem., 1980-85
Member, Editorial Board of Molecular Physics (Europhysics Journal based in England), 1980-88
Member, Editorial Board of Laser Chemistry (International Journal based in France), from 1985-95
Member, Editorial Board of Advances in Physical Chemistry, 1995-1998
Member of Editorial Board of Computational Materials Science (an International Journal published by Elsevier) 1992-2007
Associate Editor “Advanced Series in Physical Chemisry”, Review Series World Scientific Press, 1992-96
Member of the Editorial Board, Berichte der Bunsengesellschaft f. Physikalische Chemie (an International Journal based in Germany) 1994-98
Member of the Editorial Board, Phys. Chem. Comm. (an electronic journal published by the Royal Society of Chemistry, U.K.) 2000-2005
Member of the Editorial Board, The Journal of Chemical Physics, 2001-2004
Member of the Editorial Board, Chemical Physics (an International Journal published by Elsevier) 1996 - 2015
Advisory Editorial Board Member, Chemical Physics Letters, 2010-2012, 2013-2015
Editorial Board – Journal of Modern Physics, 2012-2015
Member of the Editorial Board, Physical Chemistry Chemical Physics (PCCP), (International journal published by the Royal Society of Chemistry, U.K.), 2012-2014; 2015-17
I am interested in photochemical processes occurring in the atmosphere. Many pollutants from anthropogenic and industrial sources are emitted to the atmosphere, affecting the equilibrium of its constituents and damaging our environment. It is therefore of great significance to fully understand the photochemical reactions following irradiation of important components. Our focus in the recent years is mainly on the photochemistry of carbonyl containing groups, such as pentanal, pinonic acid and cyclohexanone. Cluster effects (i.e. a cluster of five pentanal molecules) have been studied as well, to our knowledge for the first time.
The theoretical approach in these studies is applying molecular dynamics simulations using a semiempirical potential for the excited state, enabling long-time simulations as well as the study of large molecules and even clusters. These simulations provide us with the reaction pathways, their yields, mechanisms and timescales after photochemical excitation of the molecule (and clusters) under study.
(a) Structure Prediction of Biomolecules, using DEEPSAM as structure prediction tool (see references, below). This work has been done at Benny Gerber's group. Only recently, I am using DEEPSAM in a research project done at the Jerusalem College of Technology (JCT).
(b) A Parallel Programming Methodology based on what we call Flexible Computation (see references, below). This work has been done at the FlexComp Lab of JCT.
Dr. McCaslin began her research career spring 2011 at Lawrence Berkeley National Laboratory crystalizing proteins relevant to the study of Photosystem II. However, once she dabbled in theoretical research, she was an instant convert. Dr. McCaslin performed research with Prof. Martin Head-Gordon during her final year of her undergraduate degree, studying small sulfate-water clusters. After completing a BS in Chemical Biology in the spring of 2012 she answered the call of Texas and began graduate school at UT Austin in the fall of 2012 with Prof. John Stanton. Dr. McCaslin explored a wide variety of research projects during graduate school, including constructing and benchmarking novel atomic natural orbital-type basis sets for use in spin-free exact two-component relativistic calculations, designing and building a module to analytically transform full quartic force fields and vibrational/rotational parameters between isotopomers, and performing vibrational and rotational calculations in collaboration with experimental chemists to assign spectra and calculate best-fit structures. Dr. McCaslin completed her PhD in the Fall of 2016. Because moving to Texas from California wasn’t enough of a culture shock, Dr. McCaslin accepted a position at the Hebrew University of Jerusalem with Prof. Benny Gerber as a Zuckerman STEM Leadership Postdoctoral Fellow in January 2017.
I am currently performing quantum chemical calculations to have structural information of N2O5+(H2O)n clusters. Furthermore, ab initio molecular dynamics are used in order to study the N2O5 hydrolysis reaction for nano-size clusters. Besides, the reactive uptake of N2O5 on salty water is studied by means of molecular dynamics simulations.
I am interested in vibrational spectroscopy analysis of biological molecules. In my Ph.D. the main study was on the vibrational spectroscopy of C-H stretches in organic molecules, such as hydrocarbons. These stretches are strongly anharmonic, and thus methods including anharmonicity have to be used. [1]
Anharmonic calculations using the Vibrational Self-Consistent Field (VSCF) method were carried out, and compared with IR experiments in liquid phase and with IR experiments in a Ne matrix. [2]
Another study introduced an improved hybrid MP2/MP4 ab initio potential for vibrational spectroscopy calculations which is very accurate, yet without high computational demands. [3]
For my M.Sc. I studied polynitrogen molecules, which are composed entirely out of nitrogen atoms. I find these molecules really interesting because of their unusual bonding. Our main result was the prediction of a new phase of solid nitrogen composed out of N8 molecules. For our publication on N8, click here.
For my Ph.D. I now focus on two main research directions:
1. Using molecular dynamics to study atmospherically-relevant chemical reactions. For our recent publication on the formation of carbonic acid on ice particles, click here.
2. Developing a method to perform quantum molecular dynamics for large molecules using ab initio potentials. For our recent paper in JCTC, click here.
1) The gas phase reaction dynamics of sugars and protons with and without water, using a molecular dynamics approach.
2) Providing computational details for the interpretation of experimental gas phase vibrational spectra of sugars, in various states of ionization and hydration, with complementary usage of the vibrational self-consistent field (VSCF) method and DFT-D molecular dynamics.
This study seeks to identify the critical structural motifs of sugar conformers that determine the yield and selectivity of the hydrolysis of sugars in the gas phase.
I study cooperative effects of ionization in systems of multiple acid and base molecules. We have lately found out that system’s symmetry leads to concerted ionization events in small symmetric clusters of water and HX molecules. Furthermore, I am interested in the computation of chemical processes of atmospheric relevance. This includes mainly proton transfers in atmospheric clusters, using quantum mechanical methods as well as classical methods.
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