Annual Reports on Computational Chemistry

Name: Annual Reports on Computational Chemistry
Brand: Academic Press
Price: 185.0 EUR
Availability: OnlineOnly

David A. Dixon(Herausgeber*in)

Academic Press

Erschienen am 29. November 2023

312 Seiten

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Front Cover
ANNUAL REPORTS IN COMPUTATIONAL
Copyright
Contents
Contributors
Chapter One: Defect mechanisms and transport properties of electrodes and solid-state electrolytes for alkali-ion batteries
1 Introduction
2 Computational approaches for revealing relevant properties of battery materials
2.1 Density functional theory protocol
2.2 Molecular dynamics simulations
2.3 Static simulations
2.3.1 Nudged elastic band
2.3.2 Defects energetics
3 Selected case studies
3.1 Uncovering the impact of oxygen-sulfur exchange on key properties of alkali-metal hexastannates and hexatitanates through density functional theory (DFT) computations
3.2 Integrating lattice static simulations with molecular dynamics (MD) computations to assess Li2SiO3 as an inorganic solid electrolyte
3.3 Lithium and sodium ion migration in Li2Ti6O13, Na2Ti6O13, and Li2Sn6O13 structures through nudged elastic band (NEB) computations
3.4 Untapped potential of strontium stannate as an anode for alkali-ion batteries through DFT and MD simulation computations
3.5 Ion transport in nanocrystalline alkali-halide oxides A3OX (A = Li, Na, X?=?Cl, Br) through MD simulations
3.6 Na6MgCl8 as a potential electrolyte for all-solid-state sodium ion batteries
4 Concluding remarks
Acknowledgments
References
Further reading
Chapter Two: Perspective on understanding and developing catalysts for oxidative coupling of methane
1 Introduction
2 Mechanism of the OCM reaction
2.1 Methane activation
2.2 Active surface oxygen species
2.3 CO2 formation and its implication
2.4 What do we really know about the catalyst structure?
3 Future perspectives for rational catalyst design
3.1 Mechanism and microkinetics of subsurface peroxide species catalyzed OCM reaction
3.2 Interaction and decoupling of different processes in OCM reaction
3.3 Integrated experimental and computational studies for rational catalyst design
4 Conclusions
Acknowledgments
References
Chapter Three: High throughput anharmonic vibrational and rotational spectral computations
1 Introduction
2 Theoretical background
3 Accelerating accurate anharmonic computations
3.1 Composite and hybrid methods
3.2 Automation
3.3 Bespoke methods
4 Conclusion
Acknowledgment
References
Chapter Four: Non-empirical quadratic-integrand double-hybrid (QIDH) functionals
1 Introduction
2 Theoretical framework
2.1 The adiabatic connection model
2.2 Practical implementation and use
2.3 From hybrid to double-hybrid functionals
3 The QIDH double-hybrid functional and its extensions
3.1 Spin-scaled QIDH models
3.2 Orbital-optimized QIDH models
3.3 Range-separated QIDH models
3.4 Treatment of non-covalent interactions
3.5 Application to excited-state properties
4 General performance of QIDH functionals
4.1 Ground-state applications
4.2 Excited-state applications
5 Concluding remarks
Acknowledgments
References
Chapter Five: Harness the power of atomistic modeling and deep learning in biofuel separation
1 Introduction
2 Quantum mechanics
2.1 Electronic structure calculation
2.2 Ab initio molecular dynamics
2.3 Recent advances and limitations of quantum mechanism in biofuel separation
3 Statistical mechanics
3.1 Classical molecular dynamics
3.2 Recent advances and limitations of classical molecular dynamics in biofuel separation
4 Artificial intelligence
4.1 Molecular representation and dataset
4.2 Deep learning
4.3 Recent advances and limitations of deep learning in biofuel separation
5 Outlook
Acknowledgment
Author contribution
References
Back Cover

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