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Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity.

Research & information: general --- Pyrophosphate --- electronic structure --- mechanical properties --- optical properties --- first-principles calculations --- chemical reactivity theory --- HSAB principle --- information theory --- quantum mechanics --- regional complementarity rule --- virial theorem --- free radical scavengers --- antioxidants --- fluoxetine --- depressive disorder --- major --- oxidative stress --- DFT calculations --- reactive oxygen species --- porphyrins, density functional theory --- DFT --- surfaces --- self-assembly --- scanning tunneling microscopy --- dispersion --- nanostructures --- solid state --- condensed phase --- [NiFeSe] hydrogenase --- quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations --- vibrational frequency analyses --- Fourier transform infrared (FTIR) frequencies --- Quercetin molecule --- conformational mobility --- hydroxyl group --- transition state --- concerted rotation of the hydroxyl groups --- quantum-chemical calculations --- quantum technology --- chemical kinetics --- reaction rate --- RRKM theory --- master equation --- coordination complexes --- donor-acceptor systems --- partial electronic flows --- phase-current relations --- subsystem phases --- Pyrophosphate --- electronic structure --- mechanical properties --- optical properties --- first-principles calculations --- chemical reactivity theory --- HSAB principle --- information theory --- quantum mechanics --- regional complementarity rule --- virial theorem --- free radical scavengers --- antioxidants --- fluoxetine --- depressive disorder --- major --- oxidative stress --- DFT calculations --- reactive oxygen species --- porphyrins, density functional theory --- DFT --- surfaces --- self-assembly --- scanning tunneling microscopy --- dispersion --- nanostructures --- solid state --- condensed phase --- [NiFeSe] hydrogenase --- quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations --- vibrational frequency analyses --- Fourier transform infrared (FTIR) frequencies --- Quercetin molecule --- conformational mobility --- hydroxyl group --- transition state --- concerted rotation of the hydroxyl groups --- quantum-chemical calculations --- quantum technology --- chemical kinetics --- reaction rate --- RRKM theory --- master equation --- coordination complexes --- donor-acceptor systems --- partial electronic flows --- phase-current relations --- subsystem phases

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The book is dedicated to the work and achievements of Howard Flack. It combines articles which describe his own work and the advances he made in the field of crystallography, with original research articles which focus on aspects related to Howard Flack's interests.

pyrazine-benzimidazole --- spin crossover --- iron(II) --- ligand field --- nephelauxetic --- arylsulfonates --- pyridinium salt formation --- single-phase solvent system --- sulfonate synthesis --- sulfonyl chlorides --- X-ray crystallography --- crystallography --- Howard Flack --- 2-bromo-3-methylbutyric acid --- 2-bromo-3-methylbutanoic acid --- 2-bromoisovaleric acid --- halogenated carboxylic acid --- hydrogen bonding --- chirality --- absolute configuration --- racemate --- crystal structure --- Flack parameter --- coordination chemistry --- MOFs --- twinning --- structure analysis --- hydroborate --- anions packing --- lanthanide trichloride complexes --- diphosphine dioxide --- coordination complexes --- X-ray structures --- stereoselectivity --- hydrogen-bonding --- complex ion --- disiloxanes --- intermolecular interactions --- Hirshfeld surface analysis --- molecular models --- silicon --- γ-(+)-decalactone --- in situ cryo-crystallization --- flavoring agent --- lactone --- vibrational circular dichroism --- solid–gas reaction --- chemisorption --- nitrosyl --- Flack test --- Erdmann’s anion --- bath salts --- street drugs --- cocaine --- methamphetamine --- methylone --- π–π interactions --- racemic mimics --- kryptoracemic crystallization --- hydrogen-bond propensity --- hydrogen-bond coordination --- supramolecular synthon --- hydrogen-bond energies --- Cambridge Structural Database --- molecular electrostatic potential --- pyrazoles --- Rifamycin O --- ansamysin --- antibacterial --- semi-synthesis --- Alder-Ene --- conformation --- zwitterionic --- n/a --- solid-gas reaction --- Erdmann's anion --- π-π interactions

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

The book is dedicated to the work and achievements of Howard Flack. It combines articles which describe his own work and the advances he made in the field of crystallography, with original research articles which focus on aspects related to Howard Flack's interests.

Technology: general issues --- pyrazine-benzimidazole --- spin crossover --- iron(II) --- ligand field --- nephelauxetic --- arylsulfonates --- pyridinium salt formation --- single-phase solvent system --- sulfonate synthesis --- sulfonyl chlorides --- X-ray crystallography --- crystallography --- Howard Flack --- 2-bromo-3-methylbutyric acid --- 2-bromo-3-methylbutanoic acid --- 2-bromoisovaleric acid --- halogenated carboxylic acid --- hydrogen bonding --- chirality --- absolute configuration --- racemate --- crystal structure --- Flack parameter --- coordination chemistry --- MOFs --- twinning --- structure analysis --- hydroborate --- anions packing --- lanthanide trichloride complexes --- diphosphine dioxide --- coordination complexes --- X-ray structures --- stereoselectivity --- hydrogen-bonding --- complex ion --- disiloxanes --- intermolecular interactions --- Hirshfeld surface analysis --- molecular models --- silicon --- γ-(+)-decalactone --- in situ cryo-crystallization --- flavoring agent --- lactone --- vibrational circular dichroism --- solid-gas reaction --- chemisorption --- nitrosyl --- Flack test --- Erdmann's anion --- bath salts --- street drugs --- cocaine --- methamphetamine --- methylone --- π-π interactions --- racemic mimics --- kryptoracemic crystallization --- hydrogen-bond propensity --- hydrogen-bond coordination --- supramolecular synthon --- hydrogen-bond energies --- Cambridge Structural Database --- molecular electrostatic potential --- pyrazoles --- Rifamycin O --- ansamysin --- antibacterial --- semi-synthesis --- Alder-Ene --- conformation --- zwitterionic --- pyrazine-benzimidazole --- spin crossover --- iron(II) --- ligand field --- nephelauxetic --- arylsulfonates --- pyridinium salt formation --- single-phase solvent system --- sulfonate synthesis --- sulfonyl chlorides --- X-ray crystallography --- crystallography --- Howard Flack --- 2-bromo-3-methylbutyric acid --- 2-bromo-3-methylbutanoic acid --- 2-bromoisovaleric acid --- halogenated carboxylic acid --- hydrogen bonding --- chirality --- absolute configuration --- racemate --- crystal structure --- Flack parameter --- coordination chemistry --- MOFs --- twinning --- structure analysis --- hydroborate --- anions packing --- lanthanide trichloride complexes --- diphosphine dioxide --- coordination complexes --- X-ray structures --- stereoselectivity --- hydrogen-bonding --- complex ion --- disiloxanes --- intermolecular interactions --- Hirshfeld surface analysis --- molecular models --- silicon --- γ-(+)-decalactone --- in situ cryo-crystallization --- flavoring agent --- lactone --- vibrational circular dichroism --- solid-gas reaction --- chemisorption --- nitrosyl --- Flack test --- Erdmann's anion --- bath salts --- street drugs --- cocaine --- methamphetamine --- methylone --- π-π interactions --- racemic mimics --- kryptoracemic crystallization --- hydrogen-bond propensity --- hydrogen-bond coordination --- supramolecular synthon --- hydrogen-bond energies --- Cambridge Structural Database --- molecular electrostatic potential --- pyrazoles --- Rifamycin O --- ansamysin --- antibacterial --- semi-synthesis --- Alder-Ene --- conformation --- zwitterionic