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Computational chemistry
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71	© 2015 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other users, including reprinting/ republishing this material for advertising or promotional purposes, creating new Add to Reading List Source URL: www.eeh.ee.ethz.ch Language: English - Date: 2015-12-22 08:58:47 Chemistry Computational science Building engineering Nature Control theory Cybernetics Model predictive control Power system simulation HVAC Mathematical optimization Constraint algorithm Heat transfer
72	J. Phys. Chem. A 2009, 113, 14439–Study of KrO- and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and ab Initio Calculations† Add to Reading List Source URL: bromine.cchem.berkeley.edu Language: English - Date: 2009-12-23 22:26:56 Chemistry Atomic physics Spectroscopy Computational chemistry Vibronic spectroscopy HartreeFock method Electron affinity
73	Ab initio path integral molecular dynamics: Basic ideas Dominik Marx and Michele Parrinello Max-Planck-Institut fu¨r Festko¨perforschung, Heisenbergstr. 1, 70569 Stuttgart, Germany ~Received 12 October 1995; accepted 6 Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2001-11-05 09:00:44 Physics Chemistry Theoretical chemistry Computational chemistry Molecular modelling Quantum chemistry CarParrinello molecular dynamics Density functional theory Molecular dynamics BornOppenheimer approximation Path integral formulation Fractional quantum mechanics
74	2nd Student Workshop on Ecology and Optics of Coastal Zones, 2016 Kaliningrad, Russia, 19-23 JulyCLUSTER-BASED APPROACH TO THE SOLUTION OF THE INVERSE Add to Reading List Source URL: www.earsel.org Language: English - Date: 2016-06-28 13:11:01 Chemistry Statistics Applied mathematics Artificial neural networks Computational neuroscience Raman scattering Mathematical psychology Self-organizing map Chemometrics Raman spectroscopy Salt Inverse problem
75	Chemical genetics from public datasources Challenges in building and analysing a phenotypic screening collection Sheffield, 5th July 2016 Outline Add to Reading List Source URL: cisrg.shef.ac.uk Language: English - Date: 2016-07-21 09:19:45 Pharmaceutical sciences Drug discovery Pharmacology Medical research Chemical databases Biological databases Cheminformatics Computational chemistry Phenotypic screening PubChem Evotec ChEMBL
76	Documenta Mathematica Gegr¨ undet 1996 durch die Deutsche Mathematiker-Vereinigung 1 Add to Reading List Source URL: documenta.sagemath.org Language: English - Date: 2002-05-29 09:17:08 Chemistry Computational chemistry HartreeFock method Quantum chemistry Theoretical chemistry
77	THE JOURNAL OF CHEMICAL PHYSICS 122, 144101 共2005兲 Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: A new route via implicit differentiation Nikos L. Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2006-03-03 05:47:41 Chemistry Nature Quantum chemistry Chemical bonding Computational chemistry Theoretical chemistry Atomic orbital Molecular orbital
78	Microsoft Word - Manuscript_CPL.docx Add to Reading List Source URL: www.lps.uci.edu Language: English - Date: 2015-06-26 15:02:22 Chemistry Statistical mechanics Physics Mechanics Computational chemistry Aerodynamics Classical mechanics Dynamical systems NavierStokes equations Langevin dynamics Solvent models Fluid mechanics
79	Simbios OpenMM Visiting Scholar Program Add to Reading List Source URL: simbios.stanford.edu Language: English - Date: 2016-06-03 17:46:29 Chemistry Computational chemistry Molecular modelling Computational science Occupations Systems engineering Molecular dynamics Molecular modeling on GPUs
80	User’s Guide and Developer’s Manual Preview July 27, 2016 Online: https://svn.qmcpack.org/svn/trunk/manual/qmcpack_manual.pdf Contents 1 Introduction Add to Reading List Source URL: svn.qmcpack.org Language: English - Date: 2016-07-27 17:01:04 Chemistry Quantum chemistry Computational chemistry Theoretical chemistry Computational physics Quantum Monte Carlo Variational Monte Carlo Ab initio quantum chemistry methods David Ceperley Monte Carlo method Jellium GAMESS