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Molecular dynamics
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521	CHAPTER 102 Toward Integrated Nanosystems: Fundamental Issues in Design and Modeling K. Eric Drexler Add to Reading List Source URL: e-drexler.com Language: English - Date: 2009-10-01 22:54:57 Technology Molecular dynamics Productive nanosystems Protein design Molecular engineering Molecular nanotechnology Foresight Institute Feynman Prize in Nanotechnology Nanotechnology Science Chemistry
522	CYBERBIOGENESIS AND THE EVOGRID Add to Reading List Source URL: www.damer.com Language: English - Date: 2011-12-15 10:26:10 Artificial life In silico Scientific modelling Computer simulation Simulation Molecular dynamics Abiogenesis Miller–Urey experiment Simulated reality Science Scientific modeling Knowledge
523	CHAPTER 5 Kinetic Isotope Eﬀects from Hybrid Classical and Quantum Path Integral Computations JIALI GAO, KIN-YIU WONG, DAN T. MAJOR, Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Statistical mechanics Computational chemistry Lagrangian mechanics Free energy perturbation Hagen Kleinert Path integral formulation Action Hydrogen atom Molecular dynamics Physics Quantum mechanics Quantum field theory
524	Published on Web[removed]Molecular Dynamics Simulations of the Catalytic Pathway of a Cysteine Protease: A Combined QM/MM Study of Human Cathepsin K Shuhua Ma, Lakshmi S. Devi-Kesavan, and Jiali Gao* Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Enzymes Proteins Protein families Cathepsin Papain Osteoclast Enzyme kinetics Peptide bond Protease Biology Chemistry Peptidase
525	J. Phys. Chem. C 2008, 112, 16655–[removed]Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Theoretical chemistry Dye-sensitized solar cells Ultraviolet radiation Crystal Time-dependent density functional theory Molecular orbital Titanium dioxide Chemistry Computational chemistry Quantum chemistry
526	Chemical Physics[removed]–77 Contents lists available at ScienceDirect Chemical Physics journal homepage: www.elsevier.com/locate/chemphys Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 05:48:56 Theoretical chemistry Quantum chemistry Time-dependent density functional theory Density functional theory Molecular Hamiltonian Electronic band structure Basis set Ab initio quantum chemistry methods Molecular dynamics Chemistry Physics Computational chemistry
527	Microsoft Word - 2-Damer-Bruce-Phd-thesis-appendices-FINAL.doc Add to Reading List Source URL: www.damer.com Language: English - Date: 2011-07-17 20:06:21 Computational science Scientific modeling Computational chemistry Molecular modelling Simulation software Simulation Computer simulation Scientific modelling Molecular dynamics Science Software Chemistry
528	Interactive molecular dynamics Daniel V. Schroedera) Physics Department, Weber State University, Ogden, Utah[removed]Received 6 August 2014; accepted 27 October[removed]Physics students now have access to interactive m Add to Reading List Source URL: physics.weber.edu Language: English - Date: 2015-02-28 19:02:35 Thermodynamics Physical quantities Computational chemistry Statistical mechanics Condensed matter physics Molecular dynamics Gas Heat capacity Thermodynamic equilibrium Chemistry Physics Science
529	Contents 1 Introduction 1.1 The infrared absorption of water . . . . . . . . . . . . . 1.2 Vibrational pump–probe spectroscopy . . . . . . . . . . 1.2.1 Absolute magnitude of the pump–probe signals Add to Reading List Source URL: hankwang.lagom.nl Language: English - Date: 2002-01-04 04:36:10 Spectroscopy Molecular diffusion Dynamics Physics Observational astronomy Scattering
530	THE JOURNAL OF CHEMICAL PHYSICS 135, [removed]Time-dependent density functional theory based Ehrenfest dynamics Fan Wang,1,2 Chi Yung Yam,2 LiHong Hu,2,3 and GuanHua Chen2,a) 1 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-11-17 00:30:44 Theoretical chemistry Computational chemistry Computational physics Atomic physics Time-dependent density functional theory Hartree–Fock method Density functional theory Molecular dynamics Matrix Chemistry Physics Quantum chemistry

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