Theoretical and Computational Chemistry.
Overview
| Works: | 391 works in 173 publications in 173 languages | |
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Titles
High Performance Computing in Science and Engineering '20 = Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2020 /
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Materials Interaction with Femtosecond Lasers = Theory and Ultra-Large-Scale Simulations of Thermal and Nonthermal Pheomena /
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Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology
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High Performance Computing in Science and Engineering '19 = Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2019 /
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Memory Functions, Projection Operators, and the Defect Technique = Some Tools of the Trade for the Condensed Matter Physicist /
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Enhanced Chitosan Material for Water Treatment = Applications of Multi-Functional Chitosan Derivative /
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Protein Instability at Interfaces During Drug Product Development = Fundamental Understanding, Evaluation, and Mitigation /
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Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile = In Honor of William A. Goddard’s Contributions to Science and Engineering /
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Recent Advances of the Fragment Molecular Orbital Method = Enhanced Performance and Applicability /
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Melanin Chemistry Explored by Quantum Mechanics = Investigations for Mechanism Identification and Reaction Design /
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21st Century Challenges in Chemical Crystallography I = History and Technical Developments /
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Global Atmospheric Phenomena Involving Water = Water Circulation, Atmospheric Electricity, and the Greenhouse Effect /
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Novel Coronavirus 2019 = In-silico Vaccine Design and Drug Discovery /
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Theoretical Modeling of Inorganic Nanostructures = Symmetry and ab initio Calculations of Nanolayers, Nanotubes and Nanowires /
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Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme = Investigating Photoexcitations in Large Biomolecular Systems /
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Computer Meets Theoretical Physics = The New Frontier of Molecular Simulation /
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Chemistry in Action: Making Molecular Movies with Ultrafast Electron Diffraction and Data Science
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Mechanochemical Processes in Energetic Materials = A Computational and Experimental Investigation /
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Mathematical Physical Chemistry = Practical and Intuitive Methodology /
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Theoretical Chemistry for Experimental Chemists = Pragmatics and Fundamentals /
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Handbook of Materials Modeling = Applications: Current and Emerging Materials /
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Theoretical Chemistry for Advanced Nanomaterials = Functional Analysis by Computation and Experiment /
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Theory and Simulation in Physics for Materials Applications = Cutting-Edge Techniques in Theoretical and Computational Materials Science /
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Molecular Simulation on Cement-Based Materials = From Theory to Application /
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Lectures in Classical Thermodynamics with an Introduction to Statistical Mechanics
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The Science and Business of Drug Discovery = Demystifying the Jargon /
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Molecular Dynamics Simulations in Statistical Physics: Theory and Applications
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Generalisierte Markov-Modellierung = Modellierung irreversibler β-Amyloid-Peptid-Dynamik unter Mikrowelleneinfluss /
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Application of Project Management Principles to the Management of Pharmaceutical R&D Projects
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Direct Hydroxylation of Methane = Interplay Between Theory and Experiment /
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An Introduction to Cold and Ultracold Chemistry = Atoms, Molecules, Ions and Rydbergs /
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Advances in Quantum Systems in Chemistry, Physics, and Biology = Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018) /
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Time-Resolved Photoionisation Studies of Polyatomic Molecules = Exploring the Concept of Dynamophores /
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Solid-State Electrochemistry = Essential Course Notes and Solved Exercises /
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Conical Intersections in Physics = An Introduction to Synthetic Gauge Theories /
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Hydrogen and Hydrogen-Containing Molecules on Metal Surfaces = Towards the Realization of Sustainable Hydrogen Economy /
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Handbook of Materials Modeling = Applications: Current and Emerging Materials /
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Radiation induced molecular phenomena in nucleic acids = a comprehensive theoretical and experimental analysis /
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High performance computing in science and engineering '14 = transactions of the High Performance Computing Center, Stuttgart (HLRS) 2014 /
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Modeling marvels = computational anticipation of novel molecules /
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Theoretical and experimental sonochemistry involving inorganic systems
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Computational chemistry = introduction to the theory and applications of molecular and quantum mechanics /
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Multiscale and multiphysics computational frameworks for nano- and bio-systems
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Computer Simulations of Liquid Crystals and Polymers = Proceedings of the NATO Advanced Research Workshop on Computational Methods for Polymers and Liquid Crystalline Polymers Erice, Italy 16-22 July 2003 /
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High performance computing in science and engineering '10 = transactions of the High Performance Computing Center, Stuttgart (HLRS) 2010 /
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Entropies of condensed phases and complex systems = a first principles approach /
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Biological functions for information and communication technologies = theory and inspiration /
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Electronic and magnetic properties of chiral molecules and supramolecular architectures
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High Performance Computing in Science and Engineering `07 = Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2007 /
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Linear-scaling techniques in computational chemistry and physics = methods and applications /
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Radioactivity Radionuclides Radiation = Including the Universal Nuclide Chart on CD-ROM /
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Computational chemistry and molecular modeling = principles and applications /
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Principles of evolution = from the Planck Epoch to complex multicellular life /
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Numerical methods for singularly perturbed differential equations = convection-diffusion and flow problems /
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Emulsion-based free-radical retrograde-precipitation polymerization
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Topics in theoretical and computational nanoscience = from controlling light at the nanoscale to calculating quantum effects with classical electrodynamics /
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Electron Scattering = From Atoms, Molecules, Nuclei, and Bulk Matter /
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Modeling Chemical Systems Using Cellular Automata = A textbook and laboratory manual /
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Advances in the theory of atomic and molecular systems = Conceptual and computational advances in quantum chemistry /
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Advances in the theory of atomic and molecular systems = Dynamics, spectroscopy, clusters, and nanostructures /
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Solvation effects on molecules and biomolecules = computational methods and applications /
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Molecular structures and structural dynamics of prion proteins and prions = mechanism underlying the resistance to prion diseases /
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Energy level alignment and electron transport through metal/organic contacts = from interfaces to molecular electronics /
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A structural and vibrational investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds
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A structural and vibrational study of the chromyl chlorosulfate, fluorosulfate, and nitrate compounds
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High performance computing in science and engineering '12 = Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2012 /
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The non-ergodic nature of internal conversion = an experimental and theoretical approach /
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Ionic liquid bulk and interface properties = electronic interaction, molecular orientation and growth characteristics /
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Einstein in matrix form = exact derivation of the theory of special and general relativity without tensors /
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Computational physics = simulation of classical and quantum systems /
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Theoretical femtosecond physics = atoms and molecules in strong laser fields /
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Advances in quantum methods and applications in chemistry, physics, and biology
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Cleaner combustion = developing detailed chemical kinetic models /
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Investigation of reactions involving pentacoordinate intermediates = the mechanism of the Wittig reaction /
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The Jahn-Teller effect = fundamentals and implications for physics and chemistry /
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Complexity in chemistry and beyond: Interplay theory and experiment = new and old aspects of complexity in modern research /
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Quantum systems in chemistry and physics = progress in methods and applications /
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Principles of soft-matter dynamics = basic theories, non-invasive methods, mesoscopic aspects /
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Practical aspects of computational chemistry II = an overview of the last two decades and current trends /
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Self-assembly of flat organic molecules on metal surfaces = a theoretical characterisation /
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Molecular response functions for the polarizable continuum model = Physical basis and quantum mechanical formalism /
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An introduction to kinetic Monte Carlo simulations of surface reactions
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High performance computing in science and engineering '13 = transactions of the High Performance Computing Center, Stuttgart (HLRS) 2013 /
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Vibronic interactions and the Jahn-Teller effect = theory and applications /
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Advances in the theory of quantum systems in chemistry and physics
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Practical aspects of computational chemistry I = an overview of the last two decades and current trends /
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High performance computing in science and engineering '11 = transactions of the High Performance Computing Center, Stuttgart (HLRS) 2011 /
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Steric effects in the chemisorption of vibrationally excited methane on nickel
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High performance computing in science and engineering '08 = transactions of the High Performance Computing Center, Stuttgart (HLRS) 2008 /
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Multi-scale quantum models for biocatalysis = modern techniques and applications /
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Self-organization of molecular systems = from molecules and clusters to nanotubes and proteins /
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Silicon Versus Carbon = fundamental nanoprocesses, nanobiotechnology and risks assessment /
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Computational methods to study the structure and dynamics of biomolecules and biomolecular processes = from bioinformatics to molecular quantum mechanics /
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Marco Antonio Chaer Nascimento = a festschrift from theoretical chemistry accounts /
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8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) = a conference selection from theoretical chemistry accounts /
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Theoretical chemistry in Belgium = a topical collection from theoretical chemistry accounts /
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Modelling the dissociation dynamics and threshold photoelectron spectra of small halogenated molecules
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A new-generation density functional = towards chemical accuracy for chemistry of main group elements /
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Growth mechanisms and novel properties of silicon nanostructures from quantum-mechanical calculations
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Dielectric properties of isolated clusters = beam deflection studies /
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Development of new radical cascades and multi-component reactions = application to the synthesis of nitrogen-containing heterocycles /
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Specific intermolecular interactions of nitrogenated and bioorganic compounds
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Optical spectroscopy and computational methods in biology and medicine
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Introduction to computational mass transfer = with applications to chemical engineering /
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Calculations on nonlinear optical properties for large systems = the elongation method /
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The chemistry of zirconacycles and 2,6-diazasemibullvalenes = synthesis, structures, reactions, and applications in the synthesis of novel N-heterocycles /
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Modelling electroanalytical experiments by the integral equation method
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Single molecular machines and motors = proceedings of the 1st International Symposium on Single Molecular Machines and Motors, Toulouse 19-20 June 2013 /
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Theoretical modeling of inorganic nanostructures = symmetry and ab-initio calculations of nanolayers, nanotubes and nanowires /
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Bonding in electron-rich molecules = qualitative valence-bond approach via increased-valence structures /
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Isaiah shavitt = a memorial festschrift from theoretical chemistry accounts /
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Modification of magnetic properties of iron clusters by doping and adsorption = from a few atoms to nanoclusters /
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On-surface synthesis = proceedings of the International Workshop On-Surface Synthesis, Ecole des Houches, Les Houches 25-30 May 2014 /
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Control and prediction of solid-state of pharmaceuticals = experimental and computational approaches /
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High performance computing in science and engineering'15 = transactions of the high performance computing center, stuttgart (HLRS) 2015 /
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9th Congress on Electronic Structure: Principles and Applications (ESPA 2014) = a conference selection from theoretical chemistry accounts /
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Peter R. Surjan = a festschrift from theoretical chemistry accounts /
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Analysis of samples of clinical and alimentary interest with paper-based devices
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Non-relativistic QED theory of the Van Der Waals dispersion interaction
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Computational chemistry = introduction to the theory and applications of molecular and quantum mechanics /
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Stochasticity in processes = fundamentals and applications to chemistry and biology /
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High performance computing in science and engineering '16 = transactions of the High Performance Computing Center, Stuttgart (HLRS) 2016 /
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Quantum systems in physics, chemistry, and biology = advances in concepts and applications /
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Advances in QSAR modeling = applications in pharmaceutical, chemical, food, agricultural and environmental sciences /
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Multiscale modeling of complex molecular structure and dynamics with MBN explorer
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Computational Advances of Rh-Catalyzed C–H Functionalization = From Elementary Reaction to Mechanism /
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Foundations of Molecular Modeling and Simulation = Select Papers from FOMMS 2018 /
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21st Century Challenges in Chemical Crystallography II = Structural Correlations and Data Interpretation /
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Mechanistic studies on transition metal-catalyzed C-H activation reactions using combined mass spectrometry and theoretical methods
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Computational physics = simulation of classical and quantum systems /
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On-surface synthesis II = proceedings of the International Workshop On-Surface Synthesis, San Sebastian, 27-30 June 2016 /
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Many-body approaches at different scales = a tribute to Norman H. March on the occasion of his 90th birthday /
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Advanced undergraduate quantum mechanics = methods and applications /
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Theoretical femtosecond physics = atoms and molecules in strong laser fields /
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Computational materials science = from Ab Initio to Monte Carlo methods /
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Concepts, methods and applications of quantum systems in chemistry and physics = selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016) /
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Carbohydrate-based interactions at the molecular and the cellular level
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Computer algebra and materials physics = a practical guidebook to group theoretical computations in materials science /
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Unconventional computing = a volume in the Encyclopedia of complexity and systems science, second edition /
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Topological matter = Lectures from the Topological Matter School 2017 /
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An epistemic foundation for scientific realism = defending realism without inference to the best explanation /
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Advances in computational toxicology = methodologies and applications in regulatory science /
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High performance computing in science and engineering '18 = transactions of the High Performance Computing Center, Stuttgart (HLRS) 2018 /
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Nanoscale fluid transport = from molecular signatures to applications /
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Introduction to computational mass transfer = with applications to chemical engineering /
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Interaction-induced electric properties of van der Waals complexes
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Problems in classical and quantum mechanics = extracting the underlying concepts /
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Quantum chemical approach for organic ferromagnetic material design
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New carbon-carbon coupling reactions based on decarboxylation and iron-catalyzed C-H activation
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Catalytic and process study of the selective hydrogenation of acetylene and 1,3-butadiene
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Advanced computing in industrial mathematics = revised selected papers of the 10th Annual Meeting of the Bulgarian Section of SIAM December 21-22, 2015, Sofia, Bulgaria /
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High Performance Computing in Science and Engineering ‘14 = Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2014 /
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Transient Changes in Molecular Geometries and How to Model Them = Simulating Chemical Reactions of Metal Complexes in Solution to Explore Dynamics, Solvation, Coherence, and the Link to Experiment /
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Calculations on nonlinear optical properties for large systems = The elongation method /
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Modelling Electroanalytical Experiments by the Integral Equation Method
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Molecular Structures and Structural Dynamics of Prion Proteins and Prions = Mechanism Underlying the Resistance to Prion Diseases /
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(Language materials, printed)
Theoretical Modeling of Inorganic Nanostructures = Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires /
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(Language materials, printed)
Single Molecular Machines and Motors = Proceedings of the 1st International Symposium on Single Molecular Machines and Motors, Toulouse 19-20 June 2013 /
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Frontiers in Quantum Methods and Applications in Chemistry and Physics = Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013) /
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Hans Hellmann: Einführung in die Quantenchemie = Mit biografischen Notizen von Hans Hellmann jr. /
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Thom H. Dunning, Jr. = A Festschrift from Theoretical Chemistry Accounts /
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Exotic Properties of Carbon Nanomatter = Advances in Physics and Chemistry /
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Gregory S. Ezra = A Festschrift from Theoretical Chemistry Accounts /
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Zweihundert Jahre Entwicklung der Theoretischen Chemie im deutschsprachigen Raum
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The Chemistry of Zirconacycles and 2,6-Diazasemibullvalenes = Synthesis, Structures, Reactions, and Applications in the Synthesis of Novel N-Heterocycles /
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(Language materials, printed)
9th Congress on Electronic Structure: Principles and Applications (ESPA 2014) = A Conference Selection from Theoretical Chemistry Accounts /
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(Language materials, printed)
High Performance Computing in Science and Engineering ´15 = Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2015 /
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(Language materials, printed)
On-Surface Synthesis = Proceedings of the International Workshop On-Surface Synthesis, École des Houches, Les Houches 25-30 May 2014 /
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(Language materials, printed)
High Performance Computing in Science and Engineering ´16 = Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2016 /
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(Language materials, printed)
Stochasticity in Processes = Fundamentals and Applications to Chemistry and Biology /
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(Language materials, printed)
Control and Prediction of Solid-State of Pharmaceuticals = Experimental and Computational Approaches /
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(Language materials, printed)
Isaiah Shavitt = A Memorial Festschrift from Theoretical Chemistry Accounts /
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(Language materials, printed)
Bonding in Electron-Rich Molecules = Qualitative Valence-Bond Approach via Increased-Valence Structures /
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Péter R. Surján = A Festschrift from Theoretical Chemistry Accounts /
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(Language materials, printed)
Analysis of Samples of Clinical and Alimentary Interest with Paper-based Devices
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(Language materials, printed)
Computational Chemistry = Introduction to the Theory and Applications of Molecular and Quantum Mechanics /
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(Language materials, printed)
Non-Relativistic QED Theory of the van der Waals Dispersion Interaction
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(Language materials, printed)
Modification of Magnetic Properties of Iron Clusters by Doping and Adsorption = From a Few Atoms to Nanoclusters /
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(Language materials, printed)
An Epistemic Foundation for Scientific Realism = Defending Realism Without Inference to the Best Explanation /
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(Language materials, printed)
Advanced Undergraduate Quantum Mechanics = Methods and Applications /
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Unconventional Computing = A Volume in the Encyclopedia of Complexity and Systems Science, Second Edition /
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Topological Matter = Lectures from the Topological Matter School 2017 /
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(Language materials, printed)
Computational Materials Science = From Ab Initio to Monte Carlo Methods /
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(Language materials, printed)
Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics = Selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016) /
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(Language materials, printed)
Carbohydrate-Based Interactions at the Molecular and the Cellular Level
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(Language materials, printed)
Mathematical Physical Chemistry = Practical and Intuitive Methodology /
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(Language materials, printed)
On-Surface Synthesis II = Proceedings of the International Workshop On-Surface Synthesis, San Sebastián, 27-30 June 2016 /
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(Language materials, printed)
Computer Algebra and Materials Physics = A Practical Guidebook to Group Theoretical Computations in Materials Science /
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(Language materials, printed)
Liganded silver and gold quantum clusters. Towards a new class of nonlinear optical nanomaterials
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Advanced Computing in Industrial Mathematics = 11th Annual Meeting of the Bulgarian Section of SIAM December 20-22, 2016, Sofia, Bulgaria. Revised Selected Papers /
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Theoretical Femtosecond Physics = Atoms and Molecules in Strong Laser Fields /
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Many-body Approaches at Different Scales = A Tribute to Norman H. March on the Occasion of his 90th Birthday /
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Quantum Computational Chemistry = Modelling and Calculation for Functional Materials /
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Influence of Particle Beam Irradiation on the Structure and Properties of Graphene
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High Performance Computing in Science and Engineering ' 17 = Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2017 /
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Advances in Computational Toxicology = Methodologies and Applications in Regulatory Science /
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High Performance Computing in Science and Engineering ' 18 = Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2018 /
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Molecular Spectroscopy—Experiment and Theory = From Molecules to Functional Materials /
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Photoinduced Molecular Dynamics in Solution = Multiscale Modelling and the Link to Ultrafast Experiments /
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DNA Systems Under Internal and External Forcing = An Exploration Using Coarse-Grained Modelling /
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Flash Computation and EoS Modelling for Compositional Thermal Simulation of Flow in Porous Media
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Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes = From Bioinformatics to Molecular Quantum Mechanics /
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Computerapplikationen in der Mitteldeutschen Chemieregion – ein historischer Abriss
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Transition Metals in Coordination Environments = Computational Chemistry and Catalysis Viewpoints /
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