A5088316107- Advanced Chemical Physics Studies
- Topological Materials and Phenomena
- Parasite Biology and Host Interactions
- Insect and Arachnid Ecology and Behavior
- Insect-Plant Interactions and Control
- Insect behavior and control techniques
- Plant and animal studies
- Various Chemistry Research Topics
- Insects and Parasite Interactions
- History and Developments in Astronomy
- Hemiptera Insect Studies
- Graphene research and applications
- Entomological Studies and Ecology
- Lepidoptera: Biology and Taxonomy
- Quantum and electron transport phenomena
- Orthoptera Research and Taxonomy
- Advanced NMR Techniques and Applications
- Molecular Junctions and Nanostructures
- Molecular spectroscopy and chirality
- Coleoptera Taxonomy and Distribution
- History and advancements in chemistry
- Magnetism in coordination complexes
- Spectroscopy and Quantum Chemical Studies
- Insect and Pesticide Research
- Fossil Insects in Amber
Max Planck Institute for the Structure and Dynamics of Matter
2016-2025
Columbia University
2008-2025
Center for Free-Electron Laser Science
2021-2023
Universität Hamburg
2021-2023
Brown University
2021
Massachusetts Institute of Technology
2010-2014
Harvard University
1974-2012
National Institute of Standards and Technology
2009-2011
Harvard University Press
2011
Pacific Northwest Research Station
2006-2008
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTStructure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital methodJames W. McIver Jr. Andrew KomornickiCite this: J. Am. Chem. Soc. 1972, 94, 8, 2625–2633Publication Date (Print):April 1, 1972Publication History Published online1 May 2002Published inissue 1 April...
This paper examines a number of aspects evaluating the reaction path Hamiltonian (RPH) Miller, Handy, and Adams. The is represented as Taylor series expansion mass weighted Cartesian coordinates function arc length. second (path tangent) third curvature) coefficients in are important RPH. General analytical formulas for all explicit functions energy derivatives derived. If expanded about saddle point, special limiting required. These obtained using L′Hospital’s rule. In local quadratic...
A general method is proposed for quantum-mechanical study of physical properties molecules involving polarization or distortion the electronic structure. This consists calculation self-consistent molecular orbital wavefunctions (single determinants) in presence small but finite perturbations. The theory such methods presented together with a preliminary discussion numerical error.
A strain of Shigella dysenteriae 1, freshly isolated from a patient with dysentery in Guatemala August 1969, was found to elaborate an enterotoxin into the liquid broth cultures. Partial purification by ultrafiltration on graded polymeric membranes and Sephadex gel filtration (Pharmacia Fine Chemicals, Inc., Piscataway, N. J.) suggested approximate molecular weight 55,000-60,000. The partially purified toxin heat-labile, pronase sensitive, activated alkaline pH, it elicited fluid production...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTStructure of transition states. Are they symmetricJames W. McIver, Jr.Cite this: Acc. Chem. Res. 1974, 7, 3, 72–77Publication Date (Print):March 1, 1974Publication History Published online1 May 2002Published inissue 1 March 1974https://pubs.acs.org/doi/10.1021/ar50075a002https://doi.org/10.1021/ar50075a002research-articleACS PublicationsRequest reuse permissionsArticle Views396Altmetric-Citations280LEARN ABOUT THESE METRICSArticle Views are the...
We employ a quantum Liouville equation with relaxation to model the recently observed anomalous Hall effect in graphene irradiated by an ultrafast pulse of circularly polarized light. In weak-field regime, we demonstrate that originates from asymmetric population photocarriers Dirac bands. By contrast, strong-field system is driven into non-equilibrium steady state well-described topologically non-trivial Floquet-Bloch Here, current combination imbalance these dressed bands together smaller...
The finite pertubation method developed in the first paper of this series is applied to isotropic nuclear-spin coupling constants, assuming that only a Fermi contact mechanism couples electron and nuclear spins. Results for some simple systems are calculated using self-consistent molecular orbital methods involving neglect differential overlap, on basis these results, certain points regarding mechanisms spin discussed. A detailed discussion sources magnitudes errors also presented.
New methods of determining the steepest descent reaction path in dynamical calculations based on Hamiltonian are investigated. These use first and second energy derivatives correct to third order Taylor series expansion arc length. The H+H2O→H2+OH using small basis set three electron-three active orbital CASSCF wave functions with analytically calculated is used as a test platform. Reaction paths number different step sizes computed their accuracy determined by evaluating deviations...
A new and very efficient method for the calculation of infrared Raman spectral intensities polyatomic molecules using ab initio Hartree–Fock theory is described. The utility exemplified by an evaluation dipole polarizability derivatives ethylene molecule employing a Gaussian basis set double zeta quality, augmented two sets polarization functions. predicted values vibrational depolarization ratios are nearly within experimental uncertainty which indicates that capable correctly describing...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTApproximate self-consistent molecular orbital theory of nuclear spin coupling. I. Directly bonded carbon-hydrogen coupling constantsG. E. Maciel, J. W. McIver Jr., N. S. Ostlund, and A. PopleCite this: Am. Chem. Soc. 1970, 92, 1, 1–11Publication Date (Print):January 1970Publication History Published online1 May 2002Published inissue 1 January 1970https://pubs.acs.org/doi/10.1021/ja00704a001https://doi.org/10.1021/ja00704a001research-articleACS...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTGroup theoretical selection rules for the transition states of chemical reactionsRichard E. Stanton and James W. McIver Jr.Cite this: J. Am. Chem. Soc. 1975, 97, 13, 3632–3646Publication Date (Print):June 1, 1975Publication History Published online1 May 2002Published inissue 1 June 1975https://pubs.acs.org/doi/10.1021/ja00846a012https://doi.org/10.1021/ja00846a012research-articleACS PublicationsRequest reuse permissionsArticle...
Topological insulators possess completely different spin-orbit coupled bulk and surface electronic spectra that are each predicted to exhibit exotic responses light. Here we report time-resolved fundamental second harmonic optical pump-probe measurements on the topological insulator Bi2Se3 independently measure its photo-induced charge spin dynamics with selectivity. Our results show a transient net density can be optically induced in both surface, which may drive transport insulators. By...
We use ultrafast laser pulses to experimentally demonstrate that the second-order optical response of bulk single crystals topological insulator ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$ is sensitive its surface electrons. By performing doping dependence measurements as a function photon polarization and sample orientation we show second harmonic generation can simultaneously probe both crystalline structure charge ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$. Furthermore, find using circularly polarized...
We investigate the topological properties of Floquet-engineered twisted bilayer graphene above magic angle driven by circularly polarized laser pulses. Employing a full Moir\'e-unit-cell tight-binding Hamiltonian based on first-principles electronic structure we show that band topology in bilayer, at twisting angles 1.05$^\circ$, essentially corresponds to one single-layer graphene. However, ability open topologically trivial gaps this system bias voltage between layers enables phase diagram...
Relative to conventional immune globulins (IG, 13 lots), IGs prepared from donors with high activity by microneutralization assay respiratory syncytial virus (RSVIG, 8 lots) had significantly higher neutralizing antibodies 6 RSV strains (mean enrichment, 5.2-fold; range, 2.6- 10.0-fold). In contrast, IgG antibody concentrations whole RSV, fusion protein, or glycoproteins of A and B were similar in RSVIG IG. Treatment cotton rats at 0.5 g/kg 24 h before challenge reduced 99% the lungs (P <...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTApproximate self-consistent molecular orbital theory of nuclear spin coupling. II. Fermi contact contributions to coupling between carbon and directly bonded atomsG. E. Maciel, J. W. McIver Jr., N. S. Ostlund, A. PopleCite this: Am. Chem. Soc. 1970, 92, 1, 11–18Publication Date (Print):January 1970Publication History Published online1 May 2002Published inissue 1 January...
We develop a theoretical model that describes the second harmonic generation of light from surface topological insulator Bi${}_{2}$Se${}_{3}$ and experimentally demonstrate technique is sensitive to electrons. By performing crystal symmetry analysis Bi${}_{2}$Se${}_{3}$(111) we determine nonlinear electric susceptibility tensor elements give rise generation. Using these results, present phenomenological shows relative magnitudes can be determined by measuring polarization intensity radiated...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTApproximate self-consistent molecular orbital theory of nuclear spin coupling. III. Geminal proton-proton coupling constantsGary E. Maciel, J. W. McIver Jr., N. S. Ostlund, and A. PopleCite this: Am. Chem. Soc. 1970, 92, 14, 4151–4157Publication Date (Print):July 1, 1970Publication History Published online1 May 2002Published inissue 1 July 1970https://pubs.acs.org/doi/10.1021/ja00717a001https://doi.org/10.1021/ja00717a001research-articleACS...