- Visible Light Sensitization of TiO2 Surfaces with Alq3 Complexes Luis G. C. Rego,*,
- Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O in the A1B1 Band
- 1 Ultrafast Branching of Reaction Pathways -Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution
- Name: Dr. Carmen Herrmann Nationality: German
- Model study of coherent quantum dynamics of hole states in functionalized semiconductor nanostructures
- Matching-pursuit/split-operator-Fourier-transform computations of thermal correlation functions
- 2006 Summer School on Computational Materials Science Lecture Notes: Ab Initio Molecular Dynamics Simulation Methods in Chemistry
- Electronic Supplementary Information for DDQ as an electrocatalyst in Virtual Hydrogen Storage
- Real time path integrals using the HermanKluk propagator John C. Burant and Victor S. Batista
- Some Computational Challenges in Energy Research Victor S. Batista
- 2006 Summer School on Computational Materials Science Lecture Notes: Ab Initio Molecular Dynamics Simulation Methods in Chemistry
- EXAM II ANSWER KEY 3. Heat released = 1.056 g x 26.42 kJ/g = 27.09 kJ = heat gained by water and
- Prof. Victor S. Batista shares the origin of his interest in chemistry and cites determination as key to understanding
- Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)-Terpyridine Complexes
- www.sciencemag.org SCIENCE VOL 326 9 OCTOBER 2009 245 PERSPECTIVES
- Nonadiabatic molecular dynamics simulations of the photofragmentation and geminate recombination dynamics in size-selected I2 Arn cluster
- Single-Molecule Interfacial Electron Transfer in Donor-Bridge-Nanoparticle Acceptor Shengye Jin,
- Nonadiabatic photodissociation dynamics of ICN in the A~ continuum: A semiclassical initial value representation study
- Ivan Rivalta was born in Catanzaro, Italy, in 1979. He received his Master Degree in Chemistry with full marks at the Universit della Calabria in July 2003. After three years as graduate student in "Inorganic Chemistry
- Computational insights into the O2-evolving complex of photosystem II
- Introductory Quantum Chemistry Chem 570a: Lecture Notes
- Matching-pursuit/split-operator Fourier-transform simulations of nonadiabatic quantum dynamics
- QM/MM Models of the O2-Evolving Complex of Photosystem II
- QM/MM computational studies of substrate water binding to the oxygen-evolving centre
- Semiclassical molecular dynamics simulations of ultrafast photodissociation dynamics associated with the Chappuis band of ozone
- Quantum tunneling dynamics in multidimensional systems: A matching-pursuit description
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- A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations
- Matching-pursuit/split-operator-Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine
- Single-Molecule Interfacial Electron Transfer in Donor-Bridge-Nanoparticle Acceptor Shengye Jin,
- STEVEN J. KONEZNY Theoretical Condensed Matter Physicist
- Supporting Online Material for Structural Model of the OEC of PSII Sproviero, E.M. et al. Supporting Online Material for
- EXAM 1 -CHEM 430b/530b Statistical Methods and Thermodynamics
- Page 1 of 5 Chapter 4 Answer Key
- Supporting Information for "Inverse Design and Synthesis of Acac-Coumarin Anchors for Robust TiO2 Sensitization"
- This journal is c The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2011 New J. Chem. Cite this: DOI: 10.1039/c0nj01011a
- The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules
- Supporting Information Reversible Visible-Light Photooxidation of an Oxomanganese
- Julio L. Palma 2841 SW 37th Place APT. 61M Mobile: +1 (352) 514-1970
- r XXXX American Chemical Society A dx.doi.org/10.1021/jp108331x |J. Phys. Chem. B XXXX, XXX, 000000 pubs.acs.org/JPCB
- Previewer http://www.webassign.net/v4cgibatista@yale/assignments/preview.tpl... 1 of 8 11/21/2007 5:07 PM
- Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors
- Monte Carlo Simulations of Dynamical processes Kinetic Monte Carlo method: Consider the Monte Carlo (MC) simulation
- Matching-pursuit for simulations of quantum processes Yinghua Wu and Victor S. Batista
- The state-of-the-art facilities in the Class of 1954 Chemistry Research Building have helped to advance Yale's chemistry program with laboratories incorporating
- Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II
- A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic
- QM/MM Study of Energy Storage and Molecular Rearrangements Due to the Primary Event in Vision
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- Coherent Control of Quantum Dynamics with Sequences of
- Deposition of an oxomanganese water oxidation catalyst on TiO2 nanoparticles: computational modeling, assembly and characterization
- Matching-pursuit split-operator Fourier-transform simulations of excited-state intramolecular proton transfer in 2-,,2 -hydroxyphenyl...-oxazole
- Erratum: ``On nonadiabatic molecular dynamics simulations of the photofragmentation and geminate recombination dynamics in size-selected
- CHAPTER THREE Ligation of the C-terminus of the D1 polypeptide
- OZONE-WATER CLUSTERS: NBO ANALYSIS OF STEREOELECTRONIC INTERACTIONS
- Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II
- Ultrafast Photooxidation of Mn(II)-Terpyridine Complexes Covalently Attached to TiO2 Nanoparticles
- Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles
- CREATED USING THE RSC COMMUNICATION TEMPLATE (VER. 3.1) -SEE WWW.RSC.ORG/ELECTRONICFILES FOR DETAILS ARTICLE TYPE www.rsc.org/xxxxxx | XXXXXXXX
- Nonadiabatic molecular dynamics simulation of photodissociation and geminate recombination of I2 liquid xenon
- Nonadiabatic molecular dynamics simulation of ultrafast pump-probe experiments on I2 in solid rare gases
- Femtosecond photoelectron spectroscopy of the I2 anion: Characterization of the A~ 2
- Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers
- Semiclassical Dynamics in the Coherent Control of Nonadiabatic ICN Photodissociation Victor S. Batista* and Paul Brumer
- A direct approach to one photon interference contributions in the coherent control of photodissociation
- Coherent Control in the Presence of Intrinsic Decoherence: Proton Transfer in Large Molecular Systems
- Quantum Dynamics Simulations of Interfacial Electron Transfer in Sensitized TiO2 Semiconductors
- Model Study of Coherent-Control of the Femtosecond Primary Event of Vision Samuel C. Flores and Victor S. Batista*
- W317F strains were both 16 h. In contrast the W317A strain exhib-ited a doubling time of 62 h while W317Y cells were not photoauto-
- Is the Filinov integral conditioning technique useful in semiclassical initial value representation methods?
- P E R S P E C T I V E www.rsc.org/pps
- Computational Studies of the Primary Phototransduction Event
- Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of
- Coherent control of tunnelling dynamics in functionalized semiconductor nanostructures: a quantum-control scenario
- Journal of Photochemistry and Photobiology A: Chemistry 190 (2007) 274282 The MP/SOFT methodology for simulations of quantum dynamics
- Author's personal copy Available online at www.sciencedirect.com
- Figure 1: Functionalization of TiO2 by anhydrous chemical vapor deposition of trifunctional siloxane adsorbates.
- *Author to whom correspondence should be addressed. E-mail: victor.batista@yale.edu
- Hydroxamate anchors for water-stable attachment to TiO2 nanoparticles William R. McNamara, Robert C. Snoeberger III, Gonghu Li, Christiaan Richter, Laura J. Allen,
- Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)-Polypyridine Elena Jakubikova,
- The Influence of Surface Hydration on the Interfacial Electron Transfer Dynamics from Rhodamine B into SnO2
- This paper is published as part of a Dalton Transactions themed issue on: Solar Energy Conversion
- Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles
- Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the
- Supporting Information for Characterization of proton coupled electron transfer in a biomimetic oxomanganese
- Water-Stable, Hydroxamate Anchors for Functionalization of TiO2 Surfaces with Ultrafast Interfacial Electron Transfer
- pubs.acs.org/Biochemistry Published on Web 07/07/2010 r 2010 American Chemical Society 6302 Biochemistry 2010, 49, 63026304
- Victor S. Batista Professor of Chemistry &
- Mr. Yinghua Wu Matching-Pursuit Representations for Simulations of Quantum Processes
- 1 Covalent Attachment of a Rhenium Bipyridyl CO2 Reduction Catalyst 2 to Rutile TiO2
- Covalent Attachment of a Rhenium CO2-Reduction Catalyst to Rutile TiO2 Chantelle L. Anfuso(1)
- Published: May 09, 2011 r 2011 American Chemical Society 9014 dx.doi.org/10.1021/ja2020313 |J. Am. Chem. Soc. 2011, 133, 90149022
- Statistical Methods and Thermodynamics Chem 530b: Lecture Notes
- Each of the following compounds is incorrectly named. What is wrong with each name, and what is the correct name for each compound?
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- 53. a. TC = (TF -32) =
- PRACTICE EXAM II 1. You have two 500.0 mL aqueous solutions. Solution A is a solution of a metal
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- Page 1 of 6 Chapter 5 Answer Key
- Dr. Sandra Luber Research interests
- Curriculum Vitae Dequan Xiao
- The Method of Lagrange Multipliers S. Sawyer --October 25, 2002
- Carlos Moyses Araujo, PhD Department of Chemistry
- Practice Exam III 1. When the excited electron in a hydrogen atom falls from n = 5 to n = 2, a photon
- Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-,,2 -hydroxyphenyl...oxazole
- Femtosecond photoelectron spectroscopy of the I2 anion: A semiclassical molecular dynamics simulation method
- QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin
- Summer School on Computational Materials Science Lecture Notes: Ab Initio Molecular Dynamics Simulation Methods in Chemistry
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- Advanced Quantum Mechanics Chem 572a: Lecture Notes
- Proton-Transfer Dynamics in the Activation of Cytochrome Victor Guallar,*, Danni L. Harris, Victor S. Batista, and William H. Miller*,
- Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem
- DownloadedBy:[YaleUniversitySterlingMemorialLibrary]At:21:5816January2008 Multiple unitary-pulses for coherent-control
- Study of Redox Species and Oxygen Vacancy Defects at TiO2-Electrolyte Interfaces Robson da Silva,
- Supporting Information 1 Structural Models
- 108. a. A change in temperature of 160C equals a change in temperature of 100A. is our unit conversion for a degree change in temperature.
- Summer School on Computational Materials Science Lecture Notes: Ab Initio Molecular Dynamics Simulation Methods in Chemistry
- Large-scale molecular dynamics simulations of dense plasmas: The Cimarron Q6 Frank R. Graziani a,*, Victor S. Batista c
- Reengineering Rate-Limiting, Millisecond Enzyme Motions by Introduction of an Unnatural Amino Acid
- Kepler Predictor-Corrector Algorithm: Scattering Dynamics with One-Over-R Singular Potentials
- ONLINE SUPPORTING MATERIAL FOR: Structural/Functional Role of Chloride in Photosystem II
- Introductory Quantum Chemistry Chem 570a: Lecture Notes
- Supporting information for `Reengineering rate-limiting, millisecond enzyme motions by introduction of a unnatural amino acid' by Watt, Rivalta, Whittier, Batista, and Loria
- r XXXX American Chemical Society 1931 dx.doi.org/10.1021/jz200853v |J. Phys. Chem. Lett. 2011, 2, 19311936 pubs.acs.org/JPCL
- 1 OH Stretching Mode of a Prototypical Photoacid as a 2 Local Dielectric Probe
- Supplementary Online Material S1-State Model of the O2-Evolving Complex of
- AC Conductivity of Nanoporous Metal-Oxide Photoanodes for Solar Energy Conversion
- Published: June 16, 2011 r 2011 American Chemical Society 6308 dx.doi.org/10.1021/bi200681q |Biochemistry 2011, 50, 63086311
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- Published: June 16, 2011 r 2011 American Chemical Society 6312 dx.doi.org/10.1021/bi200685w |Biochemistry 2011, 50, 63126315
- Supplemental Information to The O-H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe
