Quantum and theoretical chemistry

Many physical and engineering systems deal with micro-, meso-, macro-, and multi-scale phenomena.

This book focuses on the development of novel functionalized organoboron compounds and those synthetic methods.

This thesis highlights the study into the structures and dynamics of interfacial water, which is a cutting edge issue in condensed matter physics.

This book focuses on X-ray spectroscopy for chemical state analysis covering X-ray physics, spectroscopic characteristics used for functional and toxic materials, and the author's ideas related to X-ray experiments.

This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM.

This book covers the design and development of glucocorticoid receptor modulators (GRM) from cortisol to antibody-drug conjugate payloads over the last 70 years.

This book describes fundamental theory and recent advances of sum frequency generation (SFG) spectroscopy.

This thesis focuses on the nanomanufacturing of graphene-a newly discovered, two-dimensional material with extraordinary properties-in order to realize its numerous potential applications.

This thesis offers novel methods for catalyst and process design for the selective hydrogenation of acetylene and 1,3-butadiene.

This book highlights important aspects of nonlinear dynamics of biophysical nanosystems, such as DNA, alpha helix, and microtubules.

This book focuses on recent topics of quantum science in both physics and chemistry.

This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels.

This book presents peer-reviewed articles and recent advances on the potential applications of Science and Mathematics for future technologies, from the 7th International Conference on the Applications of Science and Mathematics (SCIEMATHIC 2021), held in Malaysia.

This book focuses on X-ray spectroscopy for chemical state analysis covering X-ray physics, spectroscopic characteristics used for functional and toxic materials, and the author's ideas related to X-ray experiments.

This book covers the design and development of glucocorticoid receptor modulators (GRM) from cortisol to antibody-drug conjugate payloads over the last 70 years.

This book comprehensively explores the fascinating intersection of deep eutectic solvents (DES) and nanocellulose, focusing specifically on their extraction methods and textile applications.

This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations.

This book fills a gap in knowledge between chemistry- and physics-trained researchers about the properties of macroscopic (bulk) material.

This book introduces vibronic coupling density and vibronic coupling constant analyses as a way to understand molecular structure and chemical reactions.

This book reports the establishment of a single-atomic layer metal of In and a novel (In, Mg) ultrathin film on Si(111) surfaces.

 This book offers a comprehensive overview of recent theoretical studies on rhodium-catalyzed C-H functionalization, a topic that has attracted considerable attention over the years.

This book focuses on the development of novel functionalized organoboron compounds and those synthetic methods.

This thesis highlights the study into the structures and dynamics of interfacial water, which is a cutting edge issue in condensed matter physics.

This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT).

This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT).

This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM.

This thesis presents detailed mechanistic studies on a series of important C-H activation reactions using combined computational methods and mass spectrometry experiments.

This book describes the luminescence mechanism of polynuclear lanthanide complexes, focusing on energy transfer processes using a combination of experimental and theoretical approaches.

This thesis presents the latest developments in new catalytic C-C bond formation methods using easily accessible carboxylate salts through catalytic decarboxylation with good atom economy, and employing the sustainable element iron as the catalyst to directly activate C-H bonds with high step efficiency.

This collection - the second of a three-volume study - examines the roots of the artistic, literary and cultural renaissance of Sufism from the 12th to the 15th centuries.

This comprehensive study is unique in its chronological breadth, intellectual diversity and historical scope and which demonstrates the central role played by Sufism in Persianate culture in Iran, Central Asia and India

This book offers an easy-to-understand introduction to the computational mass transfer (CMT) method.

This book presents the latest theoretical studies giving new predictions and interpretations on the quantum correlation in molecular dynamics induced by ultrashort laser pulses.

This book reports the establishment of a single-atomic layer metal of In and a novel (In, Mg) ultrathin film on Si(111) surfaces.

This book focuses on recent topics of quantum science in both physics and chemistry.

This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations.

This book presents the latest theoretical studies giving new predictions and interpretations on the quantum correlation in molecular dynamics induced by ultrashort laser pulses.

This book presents peer-reviewed articles and recent advances on the potential applications of Science and Mathematics for future technologies, from the 7th International Conference on the Applications of Science and Mathematics (SCIEMATHIC 2021), held in Malaysia.

This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels.

This book introduces vibronic coupling density and vibronic coupling constant analyses as a way to understand molecular structure and chemical reactions.

 This book offers a comprehensive overview of recent theoretical studies on rhodium-catalyzed C-H functionalization, a topic that has attracted considerable attention over the years.

This book fills a gap in knowledge between chemistry- and physics-trained researchers about the properties of macroscopic (bulk) material.

This book highlights the genomic findings, observations, and analysis of DNA/RNA sequences and protein structure of the dreadful virus of this decade- COVID-19.

This book is dedicated to recent advancements in theoretical and computational studies on the interactions of hydrogen and hydrogenated molecules with metal surfaces.

This book highlights the genomic findings, observations, and analysis of DNA/RNA sequences and protein structure of the dreadful virus of this decade- COVID-19.

This book describes the luminescence mechanism of polynuclear lanthanide complexes, focusing on energy transfer processes using a combination of experimental and theoretical approaches.

This book describes fundamental theory and recent advances of sum frequency generation (SFG) spectroscopy.

This thesis focuses on the nanomanufacturing of graphene-a newly discovered, two-dimensional material with extraordinary properties-in order to realize its numerous potential applications.

This thesis presents detailed mechanistic studies on a series of important C-H activation reactions using combined computational methods and mass spectrometry experiments.

This thesis presents the latest developments in new catalytic C-C bond formation methods using easily accessible carboxylate salts through catalytic decarboxylation with good atom economy, and employing the sustainable element iron as the catalyst to directly activate C-H bonds with high step efficiency.