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• Ab initio molecular dynamics simulations

  Tuckerman, M. E., Ungar, P. J., Von Rosenvinge, T. & Klein, M. L., Aug 1 1996, In: Journal of physical chemistry. 100, 31, p. 12878-12887 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Molecular crystals
  • Protons
  • Molecular dynamics
  • molecular dynamics
  • nitromethane

• Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

  Habenicht, B. F., Paddison, S. J. & Tuckerman, M. E., Aug 21 2010, In: Physical Chemistry Chemical Physics. 12, 31, p. 8728-8732 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Proton transfer
  • perfluorosulfonic acid
  • Fluorine
  • Carbon Nanotubes
  • Molecular dynamics

• Ab initio molecular dynamics simulations of molecular crystals

  Tuckerman, M. E., von Rosenvinge, T. & Klein, M. L., 1996, In: Materials Research Society Symposium - Proceedings. 408, p. 477-488 12 p.

  Research output: Contribution to journal › Conference article › peer-review

  • Molecular crystals
  • nitromethane
  • Proton transfer
  • Hydrogen bonds
  • Hydrochloric Acid

• Ab Initio Molecular Dynamics Studies of Conjugated Dienes on Semiconductor Surfaces

  Tuckerman, M. E. & Zhang, Y., Mar 20 2012, Functionalization of Semiconductor Surfaces. John Wiley and Sons, p. 233-276 44 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

• Ab initio molecular dynamics studies of the liquid-vapor interface of an HC1 solution

  Lee, H. S. & Tuckerman, M. E., Mar 12 2009, In: Journal of Physical Chemistry A. 113, 10, p. 2144-2151 8 p.

  Research output: Contribution to journal › Article › peer-review

  • hydronium ion
  • hydronium ions
  • liquid-vapor interfaces
  • Molecular Dynamics Simulation
  • Molecular dynamics

• Ab initio molecular dynamics study of crystal hydrates of HCl including path integral results

  Von Rosenvinge, T., Tuckerman, M. E. & Klein, M. L., 1997, In: Faraday discussions. 106, p. 273-289 17 p.

  Research output: Contribution to journal › Article › peer-review

  • hydrates
  • Molecular dynamics
  • Hydrates
  • Crystals
  • hydrogen chlorides

• Ab initio molecular dynamics study of crystalline nitric acid trihydrate

  Sullivan, D. M., Bagchi, K., Tuckerman, M. E. & Klein, M. L., Oct 28 1999, In: Journal of Physical Chemistry A. 103, 43, p. 8678-8683 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Nitric Acid
  • nitric acid
  • Molecular dynamics
  • Crystalline materials
  • molecular dynamics

• Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes

  Zelovich, T., Long, Z., Hickner, M., Paddison, S. J., Bae, C. & Tuckerman, M. E., Feb 28 2019, In: Journal of Physical Chemistry C. 123, 8, p. 4638-4653 16 p.

  Research output: Contribution to journal › Article › peer-review

  • Negative ions
  • hydroxide ion
  • hydroxides
  • Molecular dynamics
  • Anions

• Ab initio molecular dynamics study of proton mobility in liquid methanol

  Morrone, J. A. & Tuckerman, M. E., Sep 1 2002, In: Journal of Chemical Physics. 117, 9, p. 4403-4413 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Molecular dynamics
  • Methanol
  • Protons
  • methyl alcohol
  • molecular dynamics

• Ab initio molecular dynamics study of solid nitromethane

  Tuckerman, M. E. & Klein, M. L., Feb 6 1998, In: Chemical Physics Letters. 283, 3-4, p. 147-151 5 p.

  Research output: Contribution to journal › Article › peer-review

  • nitromethane
  • Molecular dynamics
  • solid phases
  • vapor phases
  • molecular dynamics

• Ab initio molecular dynamics study of the aqueous HOO^- ion

  Ma, Z., Anick, D. & Tuckerman, M. E., Jul 17 2014, In: Journal of Physical Chemistry B. 118, 28, p. 7937-7945 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Molecular Dynamics Simulation
  • Molecular dynamics
  • solvation
  • Solvation
  • Ions

• Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections.

  Ma, Z., Zhang, Y. & Tuckerman, M. E., Jul 28 2012, In: The Journal of Chemical Physics. 137, 4, 1 p.

  Research output: Contribution to journal › Article › peer-review

  • Molecular Dynamics Simulation
  • Molecular dynamics
  • Density Functional Theory
  • molecular dynamics
  • Water

• Ab initio molecular dynamics with discrete variable representation basis sets: Techniques and application to liquid water

  Lee, H. S. & Tuckerman, M. E., Apr 27 2006, In: Journal of Physical Chemistry A. 110, 16, p. 5549-5560 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Molecular dynamics
  • molecular dynamics
  • Water
  • Liquids
  • water

• Ab initio protein structure prediction: Progress and prospects

  Bonneau, R. & Baker, D., 2001, In: Annual Review of Biophysics and Biomolecular Structure. 30, p. 173-189 17 p.

  Research output: Contribution to journal › Review article › peer-review

  • Proteins
  • Caspase 3
  • Direction compound

• Ab initio protein structure prediction of CASP III targets using ROSETTA

  Simons, K. T., Bonneau, R., Ruczinski, I. & Baker, D., 1999, In: Proteins: Structure, Function and Genetics. 37, SUPPL. 3, p. 171-176 6 p.

  Research output: Contribution to journal › Article › peer-review

  • ribosomal protein L30
  • Simulated annealing
  • Burial
  • Protein Stability
  • Static Electricity

• Ab initio qm/mm and free energy calculations of enzyme reactions

  Zhang, Y., Liu, H. & Yang, W., 2002, Computational methods for macromolecules: Challenges and applications. Schlick, T. & Gan, H. H. (eds.). Springer Verlag, p. 332-354

  Research output: Chapter in Book/Report/Conference proceeding › Chapter (peer-reviewed) › peer-review

• Ab initio QM/MM free energy simulations of peptide bond formation in the ribosome support an eight-membered ring reaction mechanism

  Xu, J., Zhang, J. Z. H. & Xiang, Y., Oct 3 2012, In: Journal of the American Chemical Society. 134, 39, p. 16424-16429 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Peptides
  • Free energy
  • Ribosomes
  • Density Functional Theory
  • Density functional theory

• Ab initio QM/MM free-energy studies of arginine deiminase catalysis: The protonation state of the Cys nucleophile

  Ke, Z., Guo, H., Xie, D., Wang, S. & Zhang, Y., Apr 7 2011, In: Journal of Physical Chemistry B. 115, 13, p. 3725-3733 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Nucleophiles
  • Protonation
  • Arginine
  • nucleophiles
  • arginine deiminase

• Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase

  Cisneros, G. A., Liu, H., Zhang, Y. & Yang, W., Aug 27 2003, In: Journal of the American Chemical Society. 125, 34, p. 10384-10393 10 p.

  Research output: Contribution to journal › Article › peer-review

  • 4-oxalocrotonate tautomerase
  • Hydrogen
  • Carbon
  • Acids
  • Energy barriers

• Ab initio quantum dynamics study of rotationally inelastic scattering of glycine by hydrogen atom

  Zhang, D. W., Wang, M. L. & Zhang, J. Z. H., Feb 8 2003, In: Journal of Chemical Physics. 118, 6, p. 2716-2722 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Inelastic scattering
  • glycine
  • Hydrogen
  • Atoms
  • Glycine

• Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: The case of histone lysine methyltransferase SET7/9

  Wang, S., Hu, P. & Zhang, Y., Apr 12 2007, In: Journal of Physical Chemistry B. 111, 14, p. 3758-3764 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Histone-Lysine N-Methyltransferase
  • lysine
  • Catalysis
  • catalysis
  • Enzymes

• Ab initio quantum mechanical/molecular mechanical studies of histone modifying enzymes

  Zhang, Y., 2009, Multi-scale quantum models for biocatalysis: Modern techniques and applications. York, D. M. & Lee, T-S. (eds.). New York: Springer Verlag, p. 341-350

  Research output: Chapter in Book/Report/Conference proceeding › Chapter (peer-reviewed) › peer-review

• Ab initio Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulation of CO in the Heme Distal Pocket of Myoglobin

  Wang, X. W., Zhang, J. Z. H. & He, X., Dec 27 2017, In: Chinese Journal of Chemical Physics. 30, 6, p. 705-716 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Molecular mechanics
  • Quantum theory
  • myoglobin
  • Myoglobin
  • carbon monoxide

• Abinitio relax: https://www.rosettacommons.org/docs/latest/application_documentation/structure_prediction/abinitio-relax

  Bonneau, R. & al., 2014

  Research output: Other contribution

• Ab initio simulations of water and water ions

  Tuckerman, M. E., Laasonen, K., Sprik, M. & Parrinello, M., 1994, In: Journal of Physics: Condensed Matter. 6, 23A, p. A93-A100 010.

  Research output: Contribution to journal › Article › peer-review

  • Hydrogen bonds
  • Negative ions
  • Ligands
  • Protons
  • hydroxide ion

• Ab initio SOFA quantum dynamics for chemical reaction

  Zhang, D. H., Wang, D. Y., Peng, T. & Zhang, J. Z. H., Jul 9 1999, In: Chemical Physics Letters. 307, 5-6, p. 453-462 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Chemical reactions
  • chemical reactions
  • Potential energy surfaces
  • potential energy
  • Potential energy

• A binocular fiberscope for presenting visual stimuli during fMRI

  Cornelissen, F. W., Pelli, D. G., Farell, B., Huckins, S. C. & Szeverenyi, N. M., 1997, In: Spatial Vision. 11, 1, p. 75-81 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Binoculars
  • Magnetic Resonance Imaging
  • Cathode ray tubes
  • Display devices
  • Image resolution

• A bioecocultural approach to supporting adolescent mothers and their young children in conflict-affected contexts

  Wuermli, A., Yoshikawa, H. & Hastings, P. D., Feb 1 2021, (E-pub ahead of print) In: Development and Psychopathology.

  Research output: Contribution to journal › Review article › peer-review

• A biofeedback interactive boxing system for optimal performance

  Mei, C. J., Thomas, C. M. & Eid, M., 2014, 2014 IEEE International Instrumentation and Measurement Technology Conference: Instrumentation and Measurement for Sustainable Development, I2MTC 2014 - Proceedings. Institute of Electrical and Electronics Engineers Inc., p. 5-9 5 p. 6860511. (Conference Record - IEEE Instrumentation and Measurement Technology Conference).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  • Biofeedback
  • Light emitting diodes
  • Electrocardiography
  • Muscle
  • Recovery

• A biofeedback system for sleep management

  Hamdan, S., Al Osman, H., Eid, M. & El Saddik, A., 2012, 2012 IEEE International Symposium on Robotic and Sensors Environments, ROSE 2012 - Proceedings. p. 133-137 5 p. 6402603. (2012 IEEE International Symposium on Robotic and Sensors Environments, ROSE 2012 - Proceedings).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  • Biofeedback
  • Sleep

• A bioinformational systems perspective on tobacco dependence

  NIAURA, RAYMOND., GOLDSTEIN, MICHAEL. & ABRAMS, DAVID., May 1991, In: British Journal of Addiction. 86, 5, p. 593-597 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Tobacco Use Disorder
  • Pharmacology
  • Nicotine

• A biological window on psychological development

  Gariépy, J. L. & Blair, C., Jan 2008, In: Developmental Psychobiology. 50, 1, p. 1-3 3 p.

  Research output: Contribution to journal › Article › peer-review

  • Psychology
  • Psychological Phenomena
  • Developmental Biology
  • Organizations
  • Joints

• A Biomimetic Synthesis Elucidates the Origin of Preuisolactone A

  Novak, A. J. E., Grigglestone, C. E. & Trauner, D., Oct 2 2019, In: Journal of the American Chemical Society. 141, 39, p. 15515-15518 4 p.

  Research output: Contribution to journal › Article › peer-review

  • purpurogallin
  • Cycloaddition
  • 3-hydroxybutanal
  • Cycloaddition Reaction
  • Polyketides

• A biomonitoring study of lead, cadmium, and mercury in the blood of New York City adults

  McKelvey, W., Gwynn, R. C., Jeffery, N., Kass, D., Thorpe, L. E., Garg, R. K., Palmer, C. D. & Parsons, P. J., Oct 2007, In: Environmental health perspectives. 115, 10, p. 1435-1441 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Environmental Monitoring
  • Cadmium
  • Mercury
  • biomonitoring
  • Blood

• A biophysically based neural model of matching law behavior: Melioration by stochastic synapses

  Soltani, A. & Wang, X. J., Apr 5 2006, In: Journal of Neuroscience. 26, 14, p. 3731-3744 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Reward
  • Synapses
  • Plastics
  • Decision Making
  • Learning

• A biophysical model of cochlear processing: Intensity dependence of pure tone responses

  Shamma, S. A., Chadwick, R. S., Wilbur, W. J., Morrish, K. A. & Rinzel, J., Jul 1986, In: Journal of the Acoustical Society of America. 80, 1, p. 133-145 13 p.

  Research output: Contribution to journal › Article › peer-review

  • hair
  • Cells
  • Nonlinearity
  • Cochlea
  • cochlea

• Abiotic Stress-Responsive Small RNA-Mediated Plant Improvement under a Changing Climate

  Khraiwesh, B. & Qudeimat, E., Nov 8 2013, Climate Change and Plant Abiotic Stress Tolerance. Wiley-Blackwell, p. 481-506 26 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

  • RNA
  • climate
  • gene expression
  • environmental stress
  • plant resource

• A bipedal DNA brownian motor with coordinated legs

  Omabegho, T., Sha, R. & Seeman, N. C., Apr 3 2009, In: Science. 324, 5923, p. 67-71 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Leg
  • Walking
  • DNA
  • Equipment Design
  • Hot Temperature

• A birthday present every eleven wallets? The security of customer-chosen banking PINs

  Bonneau, J., Preibusch, S. & Anderson, R., 2012, Financial Cryptography and Data Security - 16th International Conference, FC 2012, Revised Selected Papers. p. 25-40 16 p. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); vol. 7397 LNCS).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  • Banking
  • Banks
  • Customers
  • Date
  • Automatic teller machines

• A birtokos szerkezet és az egzisztenciális mondatok

  Szabolcsi, A., 1992, Budapest: Akademiai Kiado. 163 p.

  Research output: Book/Report › Book

• A bistable poly[2]catenane forms nanosuperstructures

  Olson, M. A., Braunschweig, A. B., Fang, L., Ikeda, T., Klajn, R., Trabolsi, A., Wesson, P. J., Benítez, D., Mirkin, C. A., Grzybowski, B. A. & Stoddart, J. F., Feb 23 2009, In: Angewandte Chemie - International Edition. 48, 10, p. 1792-1797 6 p.

  Research output: Contribution to journal › Article › peer-review

  • catenane
  • Catenanes
  • Ground state
  • NEMS
  • Thermodynamics

• A bistable pretzelane

  Zhao, Y. L., Trabolsi, A. & Stoddart, J. F., 2009, In: Chemical Communications. 32, p. 4844-4846 3 p.

  Research output: Contribution to journal › Article › peer-review

  • tetrathiafulvalene
  • 1,5-dihydroxynaphthalene
  • Crown ethers
  • Crown Ethers
  • Paraquat

• A bitter pill to swallow? Patterns of critical consciousness and socioemotional and academic well-being in early adolescence

  Godfrey, E. B., Burson, E. L., Yanisch, T. M., Hughes, D. & Way, N., Mar 2019, In: Developmental psychology. 55, 3, p. 525-537 13 p.

  Research output: Contribution to journal › Article › peer-review

  • Deglutition
  • Consciousness
  • consciousness
  • adolescence
  • well-being

• A bivariate shrinkage function for wavelet-based denoising

  Şendur, L. & Selesnick, I. W., 2002, In: ICASSP, IEEE International Conference on Acoustics, Speech and Signal Processing - Proceedings. 2, p. II/1261-II/1264

  Research output: Contribution to journal › Conference article › peer-review

  • Statistics

• A black-box method for parametric model order reduction

  Geuss, M., Lohmann, B., Peherstorfer, B. & Willcox, K., Feb 1 2015, In: IFAC-PapersOnLine. 28, 1, p. 168-169 2 p.

  Research output: Contribution to journal › Conference article › peer-review

  • Interpolation

• A black - clad message on the streets of Beirut

  Bazzi, M., Jan 2011, The National (Abu Dhabi).

  Research output: Contribution to specialist publication › Article

• A black hole X-ray binary at ̃100 Hz: multiwavelength timing of MAXI J1820+070 with HiPERCAM and NICER

  Paice, J. A., Gandhi, P., Shahbaz, T., Uttley, P., Arzoumanian, Z., Charles, P. A., Dhillon, V. S., Gendreau, K. C., Littlefair, S. P., Malzac, J., Markoff, S., Marsh, T. R., Misra, R., Russell, D. M. & Veledina, A., Nov 1 2019, In: Monthly Notices of the Royal Astronomical Society. 490, 1, p. L62-L66

  Research output: Contribution to journal › Article › peer-review

• A black hole X-ray binary at ∼100 Hz: Multiwavelength timing of MAXI J1820+070 with HiPERCAM and NICER

  Paice, J. A., Gandhi, P., Shahbaz, T., Uttley, P., Arzoumanian, Z., Charles, P. A., Dhillon, V. S., Gendreau, K. C., Littlefair, S. P., Malzac, J., Markoff, S., Marsh, T. R., Misra, R., Russell, D. M. & Veledina, A., Nov 1 2019, In: Monthly Notices of the Royal Astronomical Society: Letters. 490, 1, p. L62-L66

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • time lag
  • time measurement
  • x rays
  • wavelength
  • timescale

• Ablation of hepatic production of the acid-labile subunit in Bovine-GH transgenic mice: Effects on organ and skeletal growth

  Liu, Z., Han, T., Fishman, S., Butler, J., Zimmermann, T., Tremblay, F., Harbison, C., Agrawal, N., Kopchick, J. J., Schaffler, M. B. & Yakar, S., Aug 1 2017, In: Endocrinology. 158, 8, p. 2556-2571 16 p.

  Research output: Contribution to journal › Article › peer-review

  • bovine growth hormone
  • Transgenic Mice
  • Intercellular Signaling Peptides and Proteins
  • Acids
  • Growth hormone excess

• Ablation of systemic phosphate-regulating gene fibroblast growth factor 23 (Fgf23) compromises the dentoalveolar complex

  Chu, E. Y., Fong, H., Blethen, F. A., Tompkins, K. A., Foster, B. L., Yeh, K. D., Nagatomo, K. J., Matsa-Dunn, D., Sitara, D., Lanske, B., Rutherford, R. B. & Somerman, M. J., Jul 2010, In: Anatomical Record. 293, 7, p. 1214-1226 13 p.

  Research output: Contribution to journal › Article › peer-review

  • fibroblast growth factor 23
  • fibroblast growth factors
  • ablation
  • Phosphates
  • gene