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Synonyme wurden verwendet für: Chemoinformatik
Suche ohne Synonyme: keywords:(Chemoinformatik)
Verwendete Synonyme:
- chemieinformatik
- chemiinformatics
- cheminformatics
- cheminformatik
- chemoinformatics
- computational chemistry
- computerchemie
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LLNL Computational Chemistry and Materials Science Summer Institute, 2004
NTIS | 2004|Schlagwörter: LLNL computational Chemistry and Materials Science Summer Institute -
Quantum-Theoretical Methods and Studies Relating to Properties of Materials
NTIS | 1989|Schlagwörter: Computational chemistry -
Connected Triple Excitations in Coupled-Cluster Calculations of Hyperpolarizabilities: Neon
NTIS | 1992|Schlagwörter: Computational chemistry -
Computational Study of Cycloaddition Reactions on the SiC(1 0 0)-c(2 x 2) Surface
NTIS | 2003|Schlagwörter: Computational chemistry -
Challenges and Development of a Multi-Scale Computational Model for Photosystem I Decoupled Energy Conversion
NTIS | 2013|Schlagwörter: Computational chemistry -
Density functional Theory Based Generalized Effective Fragment Potential Method (Postprint)
NTIS | 2014|Schlagwörter: Computational chemistry -
Comparison Between Self-Guided Langevin Dynamics and Molecular Dynamics Simulations for Structure Refinement of Protein Loop Conformations
NTIS | 2011|Schlagwörter: Computational chemistry -
Dielectric Properties of Piezoelectric Polyimides
NTIS | 2004|Schlagwörter: Computational chemistry -
Effects of Molecular Structure on the Electrical Conductivity of Polymers
NTIS | 1992|Schlagwörter: Computational chemistry -
Property Estimates for Hydroxyl Terminated Polybutadiene (HTPB) Type R45M Derived from Atomistic Molecular DynamicsSimulations
NTIS | 2023|Schlagwörter: Computational chemistry -
Development of a Scaled Quantum Mechanical Force Field for Peptides in Aqueous Solution
NTIS | 1996|Schlagwörter: Computational chemistry -
Theoretical Calculation of Jet Fuel Thermochemistry, 1, Tetrahydrodicylopentadiene (JP10) Thermochemistry Using the CBS-QB3 and G3(MP2)//B3LYP Methods
NTIS | 2010|Schlagwörter: Computational chemistry -
Vibrational Spectrum of H2O3: An Ab Initio Investigation
NTIS | 1991|Schlagwörter: Computational chemistry -
Final Report: Effect of Dynamics in the van der Waals Region on the Chemical Kinetics of Nitrogen Containing Molecules
NTIS | 2018|Schlagwörter: Computational chemistry -
Predicting the Impact of Aqueous Ions on Fate and Transport of Munition Compounds in the Environment
NTIS | 2019|Schlagwörter: Computational chemistry -
Influence of Containment on the Growth of Silicon-Germanium: A Materials Science Flight Project
NTIS | 2012|Schlagwörter: Computational chemistry -
Ultrafast Chemical Dynamics on Complex, Excited State Energy Landscapes
NTIS | 2021|Schlagwörter: Computational chemistry methods -
Studies of Peptide-Mineral Interactions and Biosilicification
NTIS | 2010|Schlagwörter: Computational chemistry -
Development of Nanocrystalline Zeolite Materials for the Decontamination of Chemical Warfare Agents
NTIS | 2008|Schlagwörter: Computational chemistry -
Final Report: Automated System for Knowledge-Based Continuous Organic Synthesis (ASKCOS)
NTIS | 2021|Schlagwörter: Computational chemistry -
Computational Investigation of the Stabilities of Some Proposed Molecules and Molecular-Anions
NTIS | 1998|Schlagwörter: Computational chemistry -
Novel Catalytic Mechanisms For The Chemical Reduction Of Carbon Dioxide To Energy-Dense Liquids
NTIS | 2016|Schlagwörter: Computational chemistry -
Initial Chemical Events in CL-20 Under Extreme Conditions: An Ab Initio Molecular Dynamics Study
NTIS | 2006|Schlagwörter: Computational chemistry -
Giant spin Hall effect in two dimensionalmonochalcogenides
NTIS | 2019|Schlagwörter: Computational chemistry methods -
1999 United States-Latin America-Canada-Caribbean Workshop on Molecular and Materials Sciences: Theoretical and Computational Aspects
NTIS | 1999|Schlagwörter: Computational chemistry -
Development of a New Technique for Discovering Systematically Hidden Patterns
NTIS | 1999|Schlagwörter: Computational chemistry -
New Development of Ab initio Molecular Orbital Program Packages Named AMOSS
NTIS | 1991|Schlagwörter: Computational chemistry -
Theoretical Characterization of the Potential Energy Surface for NH + NO
NTIS | 1992|Schlagwörter: Computational chemistry -
Atomistic Simulations of Hyperthermal Collisions Between Closed-Shell Species and Organic and Inorganic Surfaces
NTIS | 2009|Schlagwörter: Computational chemistry -
Overview of Molecular Modelling and Ab initio Molecular Orbital Methods Suitable for Use with Energetic Materials
NTIS | 2000|Schlagwörter: Computational chemistry -
Computational Chemistry Toolkit for Energetic Materials Design
NTIS | 2006|Schlagwörter: Computational chemistry -
Proceedings of the Second Annual Symposium for Nondestructive Evaluation of Bond Strength
NTIS | 1999|Schlagwörter: Computational chemistry -
Characterization of the Minimum Energy Paths and Energetics for the reaction of Vinylidene with Acetylene
NTIS | 1995|Schlagwörter: Computational chemistry -
Computing Cluster For The Development Of Fast And Scalable Algorithms For Large Scale Real-Space Electronic Structure Calculations
NTIS | 2019|Schlagwörter: Computational chemistry -
Single Lithium Ion Conducting Polymer Electrolyte
NTIS | 1998|Schlagwörter: Computational chemistry -
Computational Thermochemistry of Jet Fuels and Rocket Propellants
NTIS | 2002|Schlagwörter: Computational chemistry -
Theoretical Characterization of the Reaction CH3 +OH Yields CH3OH Yeilds Products: The (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO Channels
NTIS | 1993|Schlagwörter: Computational chemistry -
Methods and Applications of Computational Chemistry
NTIS | 2007Schlagwörter: Computational chemistry -
Heats of Explosion, Detonation and Reaction Products: Their Estimation and Relation to the First Law of Thermodynamics
NTIS | 1990|Schlagwörter: Computational chemistry -
LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for Homogeneous Gas-Phase Reactions. Part 3: Illustrative Test Problems
NTIS | 1994|Schlagwörter: Computational chemistry -
Polyatomic Molecular Dirac-Hartree-Fock Calculations with Gaussian Basis Sets
NTIS | 1990|Schlagwörter: Computational chemistry -
Computed Potential Energy Surfaces for Chemical Reactions
NTIS | 1993|Schlagwörter: Computational chemistry -
Real-Time Time-Dependent Density Functional Theory using Higher Order Finite Element Methods
NTIS | 2018|Schlagwörter: Computational chemistry methods -
New Theoretical and Experimental Methods for Predicting Fundamental Mechanisms of Complex Chemical Processes
NTIS | 2020Schlagwörter: Computational chemistry
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