86. 1356 81. 07602 116. 15982 118. 13264 134. 19824 128. 17052 129. 15858 Mol name Benzene Bromobenzene Furan Thi ophene Cycl opent ane Cycl opropane Cycl obut ane Spi ropent ane I sopyrrol e Pyrazol e
1, 2, 3- Tri azol e 1, 2- Pyran Cycl ohexane Pyri di ne Pyri dazi ne Pyri midi ne Pyrazi ne Pi perazi ne s- Tri azi ne I ndene Benzof uran Thi anapt hene Napht hal ene Qui nol i ne Boi l i ng poi nt 375. 4 435. 6 351. 2
NMR , Gaussian03 -Enhanced ONIOM Meth od QM() QM/MM I II III QM
MM MM() QM/MM QM MM ONIOM ONIOM:our own n-layer integrated molecular orbital and molecular mechanics Level of Theory High 2 4 EONIOM2=E3-E1+E2 Low
1 Model 3 Real Journal of Molecular Structure(TheoChem) 461-462(1999) 1-21
Application of ONIOM to cluster modeling of the metal su rface Hai-Rong Tang, Kang-Nian Fan Investigation of the S0->S1 excitation in bacteriorhodopsin with the ON IOM(MO:MM) hybrid method, T. Vreven and K. Morokuma, Theor. Chem. Acc. (2003). Gaussian 03 -PBC (Periodic Boundary Conditions) polymers H N
H N H N surfaces n crystals NaCl PCM
(Polarizable Continuum Model) IR Roman NMR Molecular Properties - g - - Raman (ECD) (GIAO)
IRC BOMD ADMP Displaying Surfaces Surface1 Surface2 The NMR shielding densities for the methine proton (surface 1) and the phenyl proton (surface 2) in in- 3(4,10) 7 metacyclophane Viewing Spectra 855.9 cm-1 1857 cm-1
IR Vibration for Ammonia Viewing Spectra VCD spectra for two conformations of spiropentyl acetate , a chiral derivative of spiropentane Visualizing and Manipulating Molecular Orbitals Animating Optimizations and Reaction Paths Steps from a geometry optimization of benzene This sequence displays a series structures from an Intrinsic Reaction Path (IRC) calculation of the 1,2 hydrogen shift reaction in which formaldehyde transforms into trans hydroxycarbene
Fujistu Cache 6.01 Computer-aided Chemistry Modeling Software on Windows QSAR , , Gaussian CAChe Gaussian
2 3 MDL SD , . , , . Needleman-Wunsch
4 AM1 Windows Fujistu BioMedCache 6.0 Protein-to-Drug Discover Modeling Software on Windows Needleman-Wunsch
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4 MM2 MM3 10 UV DNA 270nm DNA 270nm Cache ZINDO 270nm HOMO) LUMO)
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Materials Explorer 2.0 Multi-purpose Molecular Dynamics Package for Windows Materials Explorer Crystal Builder
Adsorption of methane on zeolite Phase) Layer-Cell Modeler easily creates simulation of water-benzene interface
Parrinello-Rahman-Nose NEV NTV, NPH and NTP SHAKE MATRIX (Physical VapoPhysical Vapo r Deposition PVD)
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Monitoring Module 2D 3D Atomic Configuration Module MSD Module MSD MS D 2D PCF Module 2D ASCII Aqueous LiBr subject to external electric field Pressure-induced phase transition in AlPO4
MD Parrinello-Rahman Nose Shake Materials Explorer SPP UNIX ACD Lab s
clarity, efficiency, accuracy, and seamless communication Products Spectral Laboratory Chemical Name Laboratory Physico-Chemical Laboratory Chromatography Laboratory Drawing and Databasing Enterprise-Wide Solutions Spectral Laboratory Work with Experimental Spectra Process and create databases of NMR, mass, IR, UV-vis and Raman experimental spectra. Predict NMR Spectra Predict 1H, 13C, 15N, 19F, 31P and 2D NMR spectra and purchase o r create your own databases.
Predict Mass Spectral Fragmentation Predict likely fragments and rearrangements as well as fragmentation branches and pathways. Solve Complex Spectroscopy Tasks Group process, analyze, and quantitate auto-sampled data. Verify a proposed structure. Determine the structure from the experimental spectra. ACD/SpecManager 1D NMR 2D NMR MS UV-vis, IR & Raman Chrom Data Other Analytical Data Predicting NMR Spectra
ACD/HNMR Accurately perform a 1H NMR prediction. ACD/CNMR Accurately perform a 13C NMR prediction. ACD/FNMR Predict the 19F NMR chemical shifts and coupling constants with the click of a mouse. ACD/NNMR Predict the 15N chemical shifts and coupling constants with the click of a mouse. ACD/PNMR Predict the 31P NMR chemical shifts and coupling constants with the click of a mouse. ACD/2D NMR Predictor The powerful 1H and 13C prediction algorithms are combined to give you full 2D NMR Prediction capability.
ACD/MS Fragmenter Smart Graph Fragmentation Tree MS Fragmenter Window for the Electron Ionization (EI) Fragmentation of Benzoyl Chloride Physico-Chemical Laboratory pKa Look up or predict the acid-base dissociation constant. LogP Look up or predict the octanol-water partition coefficient for neutral compounds. LogD Predict the octanol-water distribution coefficient for ionizable compounds for pH 0 - 14. Solubility Determine the aqueous solubility for pH 0 -14.
Boiling Point & Vapor Pressure Predict the boiling point, vapor pressure, and flash point. Hammett Electronic Constants Determine the Hammett-type constant for organic substituents. Chromatography Laboratory Work with Experimental Chromatograms Simulate High Performance Liquid Chromatography Simulate Gas Chromatography ACD/Method Development Suite ACD/ChromGenius ACD/Waters Advanced Structures Package Drawing and Databasing ACD/ChemSketch ACD/Dictionary ACD/ChemFolder
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Network Hypervisor (software): FlowVisor. A network hypervisor developed by Stanford. A software proxy between the forwarding and control planes of network devices. Allow resources to be sliced (shared) according to defined policies.
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