Theoretical and Computational Chemistry.
Overview
| Works: | 298 works in 239 publications in 239 languages | |
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Titles
Modeling Chemical Systems Using Cellular Automata = A textbook and laboratory manual /
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Radiation induced molecular phenomena in nucleic acids = a comprehensive theoretical and experimental analysis /
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Computational chemistry and molecular modeling = principles and applications /
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Modeling marvels = computational anticipation of novel molecules /
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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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Solvation effects on molecules and biomolecules = computational methods and applications /
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Solving ordinary differential equations II = stiff and differential-algebraic problems /
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Computational physics = simulation of classical and quantum systems /
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Principles of evolution = from the Planck Epoch to complex multicellular life /
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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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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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Electronic and magnetic properties of chiral molecules and supramolecular architectures
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Vibronic interactions and the Jahn-Teller effect = theory and applications /
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Practical aspects of computational chemistry I = an overview of the last two decades and current trends /
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Steric effects in the chemisorption of vibrationally excited methane on nickel
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Practical aspects of computational chemistry II = an overview of the last two decades and current trends /
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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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The Jahn-Teller effect = fundamentals and implications for physics and chemistry /
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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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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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Introduction to computational mass transfer = with applications to chemical engineering /
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Non-linear optical response in atoms, molecules and clusters = an explicit time dependent density functional approach /
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Nonlinear hamiltonian mechanics applied to molecular dynamics = theory and computational methods for understanding molecular spectroscopy and chemical reactions /
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Calculations on nonlinear optical properties for large systems = the elongation 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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Exotic properties of carbon nanomatter = advances in physics and chemistry /
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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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Thom H. Dunning, Jr. = a festschrift from theoretical chemistry accounts /
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Gregory S. Ezra = a festschrift from theoretical chemistry accounts /
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Bonding in electron-rich molecules = qualitative valence-bond approach via increased-valence structures /
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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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9th Congress on Electronic Structure: Principles and Applications (ESPA 2014) = a conference selection from theoretical chemistry accounts /
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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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Introduction to computational mass transfer = with applications to chemical engineering /
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Problems in classical and quantum mechanics = extracting the underlying concepts /
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Catalytic and process study of the selective hydrogenation of acetylene and 1,3-butadiene
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Correlations in condensed matter under extreme conditions = a tribute to Renato Pucci on the occasion of his 70th birthday /
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Quantum systems in physics, chemistry, and biology = advances in concepts and applications /
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Multiscale modeling of complex molecular structure and dynamics with MBN explorer
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Liganded silver and gold quantum clusters = towards a new class of nonlinear optical nanomaterials /
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Computational materials science = from Ab Initio to Monte Carlo methods /
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Advances in design, simulation and manufacturing = proceedings of the International Conference on Design, Simulation, Manufacturing: The Innovation Exchange, DSMIE-2018, June 12-15, 2018, Sumy, Ukraine /
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Flash Ccomputation and EoS modelling for compositional thermal simulation of flow in porous media
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Transition metals in coordination environments = computational chemistry and catalysis viewpoints /
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Advances in computational toxicology = methodologies and applications in regulatory science /
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DNA systems under internal and external forcing = an exploration using coarse-grained modelling /
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Conical intersections in physics = an introduction to synthetic gauge theories /
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Solid-state electrochemistry = essential course notes and solved exercises /
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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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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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Theoretical modeling of inorganic nanostructures = symmetry and ab initio calculations of nanolayers, nanotubes and nanowires /
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Computer meets theoretical physics = the new frontier of molecular simulation /
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Hydrogen and hydrogen-containing molecules on murfaces = towards the realization of sustainable hydrogen economy /
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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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Melanin chemistry explored by quantum mechanics = investigations for mechanism identification and reaction design /
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Enhanced chitosan material for water treatment = applications of multi-functional chitosan derivative /
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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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High performance computing in science and engineering '19 = transactions of the High Performance Computing Center, Stuttgart (HLRS) 2019 /
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Photoinduced molecular dynamics in solution = multiscale modelling and the link to ultrafast experiments /
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Chemistry in action = making molecular movies with ultrafast electron diffraction and data science /
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Advances in methods and applications of quantum systems in chemistry, physics, and biology
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Materials interaction with femtosecond lasers = theory and ultra-large-scale simulations of thermal and nonthermal pheomena /
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Application of project management principles to the management of pharmaceutical R&D projects
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An introduction to cold and ultracold chemistry = atoms, molecules, ions and Rydbergs /
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Mechanochemical processes in energetic materials = a computational and experimental investigation /
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Electron Scattering = From Atoms, Molecules, Nuclei, and Bulk Matter /
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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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Radioactivity Radionuclides Radiation = Including the Universal Nuclide Chart on CD-ROM /
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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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Numerical methods for singularly perturbed differential equations = convection-diffusion and flow problems /
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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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Trends in computational nanomechanics = transcending length and time scales /
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Computer-based modeling of novel carbon systems and their properties = beyond nanotubes /
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High performance computing in science and engineering, Garching/Munich 2009 = transactions of the fourth joint HLRB and KONWIHR Review and Results Workshop, Dec. 8-9, 2009, Leibniz Supercomputing Centre, Garching/Munich, Germany /
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Biological functions for information and communication technologies = theory and inspiration /
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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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Complexity in chemistry and beyond: Interplay theory and experiment = new and old aspects of complexity in modern research /
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Investigation of reactions involving pentacoordinate intermediates = the mechanism of the Wittig reaction /
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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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Simulation studies of recombination kinetics and spin dynamics in radiation chemistry
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Many-electron approaches in physics, chemistry and mathematics = a multidisciplinary view /
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Mathematics for physicists and engineers = fundamentals and interactive study guide /
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Selectivity in the synthesis of cyclic sulfonamides = application in the synthesis of natural products /
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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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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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Molecular structures and structural dynamics of prion proteins and prions = mechanism underlying the resistance to prion diseases /
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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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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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Analysis of samples of clinical and alimentary interest with paper-based devices
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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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New carbon-carbon coupling reactions based on decarboxylation and iron-catalyzed C-H activation
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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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Advances in QSAR modeling = applications in pharmaceutical, chemical, food, agricultural and environmental sciences /
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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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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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High performance computing in science and engineering ' 17 = transactions of the High Performance Computing Center, Stuttgart (HLRS) 2017 /
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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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Theoretical femtosecond physics = atoms and molecules in strong laser fields /
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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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Molecular spectroscopy = experiment and theory : from molecules to functional materials /
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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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High performance computing in science and engineering '18 = transactions of the High Performance Computing Center, Stuttgart (HLRS) 2018 /
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Molecular simulation on cement-based materials = from theory to application /
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Molecular dynamics simulations in statistical physics = theory and applications /
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Handbook of materials modeling = applications : current and emerging materials /
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Time-resolved photoionisation studies of polyatomic molecules = exploring the concept of dynamophores /
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Polarizable embedding for the algebraic-diagrammatic construction scheme = investigating photoexcitations in large biomolecular systems /
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Recent advances of the fragment molecular orbital method = enhanced performance and applicability /
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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.. Volume 2 /
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Protein instability at interfaces during drug product development = fundamental understanding, evaluation, and mitigation /
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Theoretical chemistry for experimental chemists = pragmatics and fundamentals /
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Direct hydroxylation of methane = interplay between theory and experiment /
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Global atmospheric phenomena involving water = water circulation, atmospheric electricity, and the greenhouse effect /
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21st century challenges in chemical crystallography.. I,. History and technical developments
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21st century challenges in chemical crystallography.. II,. Structural correlations and data interpretation
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Lectures in classical thermodynamics with an introduction to statistical mechanics
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