Nics simulation

Motooka, T. (1997) Molecular Dj nics Simulations for Amorphous/Crystalline Si Interface Amorphization and Crystallization Induced by Simple Defects, Nuclear Instruments and Methods in Physics Research B, Vol. 127/128, pp.244-247. 

A formally antiaromatic 1,4-dihydropyrazinothiadiazole has been prepared and characterized by single crystal X-ray spectroscopy. The antiaromatic character of which has been supported computationally using NICS measurements <20070L1073>. CHIH-DFT computational studies on acenaphtho[l,2-f]-l,2,5-thiadiazole 1,1-dioxide led to simulations of its infrared (IR) and ultraviolate (LJV) spectra, the dipole moment and polarizability <2007JMT373>. 4,6-Dinitrobenzothiadiazole was determined to have an electrophilic reactivity of —8.40 which corresponds to a pK z° of 7.86 for Meisenheimer complexation with water and is close to the demarcation boundary (E = —8.5) between super-and normal-electrophiles and between reactive dienophiles and inert partners in Diels-Alder adduct formation <20070BC1744>. 

Polymers to Proteins, NIC Symposium Series, Jiilich, Germany, 2004, pp. 83—140. Monte Carlo Simulation of Polymers Coarse-Grained Models. 

Doltsinis NL (2002) In Grotendorst J, Marx D, Muramatsu A (eds) Quantum Simulations of Complex Many-Body Systems From Theory to Algorithms, NIC, FZ Jtilich, www.fz-juelich.de/ nic-series/volume 10/doltsinis.pdf. 

To search for stable, water-soluble dihydroartemisinin derivatives with higher efficacy and longer plasma half-life than artesunate and artelinic acid, deoxoarteli-nic acid 134 was prepared (Scheme 5-18) and tested in vitro and in vivo. It was reported that 134 showed superior antimalarial activity and was more stable in simulated stomach acid than arteether. In 1992, Haynes et al. already reported on the synthesis of 5-carba-4-deoxoartesunic acid (135) from artemisinic acid (20) in a similar way, but they did not mention its activity at that time. ... 

P. Kratzer, Monte Carlo and kinetic Monte Carlo methods—a tutorial, in Multiscale Simulation Methods in Molecular Sciences—Lecture Notes, NIC Series, ed. by J. Grotendorst, N. Attig, S. Bliigel and D. Marx, Forschungszentrum Jiilich, Jiilich, 2009. 

A number of modelling methods are available for simulation into the finite element method. On impact and explosion work, methods such as the edochro-nic, Ottoson and Blunt crack have been widely used. They are covered in this section. The bulk modulus model of Table 3.9 is reviewed to include cracking with and without aggregate interlocking. On the basis of the endochronic concept, which is widely reported the following equations apply ... 

Allen, M.P. (2004) Introduction to molecular dynamics simulation, in N. Attig, K. Binder, H. Grubmliller and K. Kremer eds. Computational Soft Matter From Synthetic Polymers to Proteins, Jiilich John von Neumann Institute for Computing, NIC-Directors NIC Series, Vol. 23, pp. 61-68. 

The agreement for the values of k and k i from the two studies was not as good as for the case of the paraffins. Reported values by Gross et al. (1976) of the overall cracking constants for the heavy and light naphthenic lumps were at least twice as large as the values found in the Riser Simulator. Reasons le agreement can be seen for kNhN, k j c and i Nic for the two sets of data. It is important to mention that the Mobil experiments were performed at catalyst residence times between 1.25 and 5.0 minutes whereas residence times in this work were 10 seconds and less which is more representative of advanced risers. This difference is a probable contributor to the difference in kinetic values between the two studies. 

Eds.), Quantum simulations of complex many-body systems From theory to algorithms. Jiilich NIC. http //www2.fz-juelich.de/nic-series/ volumelO/sutmann.pdf. Accessed 02 July 2011. 

AMI AMBER A Program for Simulation of Biological and Organic Molecules CHARMM The Energy Function and Its Parameterization Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Divide and Conquer for Semiempirical MO Methods Electrostatic Catalysis Force Fields A General Discussion Force Fields CFF GROMOS Force Field Hybrid Methods Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods Mixed Quantum-Classical Methods MNDO MNDO/d Molecular Dynamics Techniques and Applications to Proteins OPLS Force Fields Parameterization of Semiempirical MO Methods PM3 Protein Force Fields Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials Quantum Mecha-nics/Molecular Mechanics (QM/MM) SINDOI Parameterization and Application. 

Grotendorst, J., Attig, N., Blugel, S., and Marx, D. (eds) (2009) Multiscale Simulation Methods in Molecular Sciences, Lecture Notes, NIC Series, vol 42, Forschungszentrum Julich. 

Attig N, Binder K, Grubmiiller H, Kremer K (eds) (2004) Computational soft matter from synthetic polymers to proteins. John von Neumann Institute for Computing (NIC), Juelich Ferrario M, Ciccotti G, Binder K (eds) (2006) Computer simulations in condensed matter from materials to chemical biology, vols 1, 2. Springer, Berlin Karayiannis N, Mavrantzas V, Theodorou D (2002) Phys Rev Lett 88 105503 Karayiannis N, Gianousaki A, Mavrantzas V, Theodorou D (2002) J Chem Phys 117 5465 Banaszak BJ, de Pablo JJ (2003) J Chem Phys 119 2456... 

M. P. Allen, in Computational Soft Matthew From Synthetic Polymers to Proteins, N. Attig, K. Binder, H. Grubmiiller, and K. Kremer (Eds.), John von Neumann fur Computing, NIC Series Volume, 2004, pp. 1—28, Introduction to Molecular Dynamics Simulation. 

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