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Molecular dynamics
Results: 1160

#	Item
531	Combined QM/MM and Path Integral Simulations of Kinetic Isotope Effects in the Proton Transfer Reaction Between Nitroethane and Acetate Ion in Water JIALI GAO,1,2 KIN-YIU WONG,1 DAN T. MAJOR1,3 1 Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Computational chemistry Statistical mechanics Chemical kinetics Kinetic isotope effect Physical organic chemistry Free energy perturbation Molecular dynamics Quantum mechanics Path integral formulation Physics Chemistry Science
532	Spring 2015 Joint Colloquium Friday, May 1st, 2015 4:00 PM, ESB 1001 The Materials Department & Materials Research Laboratory Add to Reading List Source URL: www.materials.ucsb.edu Language: English - Date: 2015-04-01 13:12:54 Computational science Scientific modeling Molecular dynamics Molecular modelling Applied mathematics Operations research Computer simulation Dynamical simulation Discrete time Science Computational physics Computational chemistry
533	PHYSICAL REVIEW E 68, 021905 共2003兲 Dielectric boundary force and its crucial role in gramicidin Boaz Nadler,1,* Uwe Hollerbach,2 and R. S. Eisenberg2 1 Add to Reading List Source URL: www.wisdom.weizmann.ac.il Language: English - Date: 2006-02-15 15:54:27 Radio electronics Molecular dynamics Materials science Computational chemistry Dielectric Electrostatics Method of image charges Electric current Poisson–Boltzmann equation Physics Electromagnetism Electricity
534	THE JOURNAL OF CHEMICAL PHYSICS 128, 234108 共2008兲 The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field Wangshen Xie, Lingchun Song, Donald Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Theoretical chemistry Basis set Hartree–Fock method Tight binding Atomic orbital Molecular orbital Molecular dynamics Conjugated system Force field Chemistry Quantum chemistry Computational chemistry
535	PHYSICAL REVIEW B 75, 195445 共2007兲 Thermally driven large-amplitude fluctuations in carbon-nanotube-based devices: Molecular dynamics simulations Zhiping Xu and Quan-Shui Zheng Department of Engineering Mechanics, Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06 Electronvolt Relaxation Temperature Equipartition theorem Thermal bath Kinetic theory Physics Thermodynamics Carbon nanotube
536	Submitted to The Journal of Physical Chemistry Determination of the Structure Form of the Fourth Ligand of Zinc in Acutolysin A using Combined Quantum Mechanical and Molecular Mechanical Simulation Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:07 Intermolecular forces Metalloproteins Chemical bonding Molecular dynamics Force field QM/MM Hydrogen bond Root-mean-square deviation Zinc Chemistry Computational chemistry Molecular modelling
537	ohio2/yjp-yjp/yjp-yjp/yjp99907/yjp5958d07z xppws 23:ver[removed]:10 Msc: jp-2008-04512f TEID: kbg00 BATID: jp10c111 J. Phys. Chem. B XXXX, xxx, [removed] Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Molecular modelling Austin Model 1 Molecular dynamics Force field Fragment molecular orbital QM/MM Hartree–Fock method Mulliken population analysis NDDO Chemistry Computational chemistry Quantum chemistry
538	Postdoctoral Position: Clay Mineral Surface Geochemistry The Department of Civil and Environmental Engineering at Princeton University seeks outstanding candidates for a postdoctoral or more senior research position inve Add to Reading List Source URL: www.princeton.edu Language: English - Date: 2015-01-30 09:04:41 Molecular modelling Postdoctoral research Education Knowledge Geochemistry Fourier transform infrared spectroscopy Science Computational chemistry Molecular dynamics
539	8 Spectral diffusion and mechanism for autodissociation We study the spectral response of the transition between the first and the second excited state of Add to Reading List Source URL: hankwang.lagom.nl Language: English - Date: 2002-01-04 04:36:34 Infrared spectroscopy Molecular vibration Hydroxide Absorption spectroscopy Molecular dynamics Two-dimensional infrared spectroscopy Chemistry Spectroscopy Science
540	Wit, grit and a supercomputer yield chemical structure of HIV capsid Add to Reading List Source URL: medicalxpress.com Language: English - Date: 2015-04-17 21:25:10 Microbiology Viruses Capsid Tree of life Molecular dynamics HIV Biology Virology HIV/AIDS

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