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Publisher: Elsevier   (Total: 3181 journals)

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Showing 1 - 200 of 3181 Journals sorted alphabetically
Academic Pediatrics     Hybrid Journal   (Followers: 39, SJR: 1.655, CiteScore: 2)
Academic Radiology     Hybrid Journal   (Followers: 26, SJR: 1.015, CiteScore: 2)
Accident Analysis & Prevention     Partially Free   (Followers: 105, SJR: 1.462, CiteScore: 3)
Accounting Forum     Hybrid Journal   (Followers: 28, SJR: 0.932, CiteScore: 2)
Accounting, Organizations and Society     Hybrid Journal   (Followers: 42, SJR: 1.771, CiteScore: 3)
Achievements in the Life Sciences     Open Access   (Followers: 7)
Acta Anaesthesiologica Taiwanica     Open Access   (Followers: 6)
Acta Astronautica     Hybrid Journal   (Followers: 443, SJR: 0.758, CiteScore: 2)
Acta Automatica Sinica     Full-text available via subscription   (Followers: 2)
Acta Biomaterialia     Hybrid Journal   (Followers: 29, SJR: 1.967, CiteScore: 7)
Acta Colombiana de Cuidado Intensivo     Full-text available via subscription   (Followers: 3)
Acta de Investigación Psicológica     Open Access   (Followers: 3)
Acta Ecologica Sinica     Open Access   (Followers: 11, SJR: 0.18, CiteScore: 1)
Acta Histochemica     Hybrid Journal   (Followers: 5, SJR: 0.661, CiteScore: 2)
Acta Materialia     Hybrid Journal   (Followers: 319, SJR: 3.263, CiteScore: 6)
Acta Mathematica Scientia     Full-text available via subscription   (Followers: 5, SJR: 0.504, CiteScore: 1)
Acta Mechanica Solida Sinica     Full-text available via subscription   (Followers: 9, SJR: 0.542, CiteScore: 1)
Acta Oecologica     Hybrid Journal   (Followers: 12, SJR: 0.834, CiteScore: 2)
Acta Otorrinolaringologica (English Edition)     Full-text available via subscription  
Acta Otorrinolaringológica Española     Full-text available via subscription   (Followers: 2, SJR: 0.307, CiteScore: 0)
Acta Pharmaceutica Sinica B     Open Access   (Followers: 2, SJR: 1.793, CiteScore: 6)
Acta Poética     Open Access   (Followers: 4, SJR: 0.101, CiteScore: 0)
Acta Psychologica     Hybrid Journal   (Followers: 26, SJR: 1.331, CiteScore: 2)
Acta Sociológica     Open Access   (Followers: 1)
Acta Tropica     Hybrid Journal   (Followers: 6, SJR: 1.052, CiteScore: 2)
Acta Urológica Portuguesa     Open Access  
Actas Dermo-Sifiliograficas     Full-text available via subscription   (Followers: 3, SJR: 0.374, CiteScore: 1)
Actas Dermo-Sifiliográficas (English Edition)     Full-text available via subscription   (Followers: 2)
Actas Urológicas Españolas     Full-text available via subscription   (Followers: 3, SJR: 0.344, CiteScore: 1)
Actas Urológicas Españolas (English Edition)     Full-text available via subscription   (Followers: 1)
Actualites Pharmaceutiques     Full-text available via subscription   (Followers: 7, SJR: 0.19, CiteScore: 0)
Actualites Pharmaceutiques Hospitalieres     Full-text available via subscription   (Followers: 3)
Acupuncture and Related Therapies     Hybrid Journal   (Followers: 8)
Acute Pain     Full-text available via subscription   (Followers: 15, SJR: 2.671, CiteScore: 5)
Ad Hoc Networks     Hybrid Journal   (Followers: 11, SJR: 0.53, CiteScore: 4)
Addictive Behaviors     Hybrid Journal   (Followers: 18, SJR: 1.29, CiteScore: 3)
Addictive Behaviors Reports     Open Access   (Followers: 9, SJR: 0.755, CiteScore: 2)
Additive Manufacturing     Hybrid Journal   (Followers: 11, SJR: 2.611, CiteScore: 8)
Additives for Polymers     Full-text available via subscription   (Followers: 23)
Advanced Drug Delivery Reviews     Hybrid Journal   (Followers: 187, SJR: 4.09, CiteScore: 13)
Advanced Engineering Informatics     Hybrid Journal   (Followers: 12, SJR: 1.167, CiteScore: 4)
Advanced Powder Technology     Hybrid Journal   (Followers: 17, SJR: 0.694, CiteScore: 3)
Advances in Accounting     Hybrid Journal   (Followers: 9, SJR: 0.277, CiteScore: 1)
Advances in Agronomy     Full-text available via subscription   (Followers: 17, SJR: 2.384, CiteScore: 5)
Advances in Anesthesia     Full-text available via subscription   (Followers: 30, SJR: 0.126, CiteScore: 0)
Advances in Antiviral Drug Design     Full-text available via subscription   (Followers: 2)
Advances in Applied Mathematics     Full-text available via subscription   (Followers: 12, SJR: 0.992, CiteScore: 1)
Advances in Applied Mechanics     Full-text available via subscription   (Followers: 12, SJR: 1.551, CiteScore: 4)
Advances in Applied Microbiology     Full-text available via subscription   (Followers: 24, SJR: 2.089, CiteScore: 5)
Advances In Atomic, Molecular, and Optical Physics     Full-text available via subscription   (Followers: 15, SJR: 0.572, CiteScore: 2)
Advances in Biological Regulation     Hybrid Journal   (Followers: 4, SJR: 2.61, CiteScore: 7)
Advances in Botanical Research     Full-text available via subscription   (Followers: 2, SJR: 0.686, CiteScore: 2)
Advances in Cancer Research     Full-text available via subscription   (Followers: 34, SJR: 3.043, CiteScore: 6)
Advances in Carbohydrate Chemistry and Biochemistry     Full-text available via subscription   (Followers: 9, SJR: 1.453, CiteScore: 2)
Advances in Catalysis     Full-text available via subscription   (Followers: 5, SJR: 1.992, CiteScore: 5)
Advances in Cell Aging and Gerontology     Full-text available via subscription   (Followers: 5)
Advances in Cellular and Molecular Biology of Membranes and Organelles     Full-text available via subscription   (Followers: 14)
Advances in Chemical Engineering     Full-text available via subscription   (Followers: 29, SJR: 0.156, CiteScore: 1)
Advances in Child Development and Behavior     Full-text available via subscription   (Followers: 11, SJR: 0.713, CiteScore: 1)
Advances in Chronic Kidney Disease     Full-text available via subscription   (Followers: 10, SJR: 1.316, CiteScore: 2)
Advances in Clinical Chemistry     Full-text available via subscription   (Followers: 26, SJR: 1.562, CiteScore: 3)
Advances in Colloid and Interface Science     Full-text available via subscription   (Followers: 20, SJR: 1.977, CiteScore: 8)
Advances in Computers     Full-text available via subscription   (Followers: 14, SJR: 0.205, CiteScore: 1)
Advances in Dermatology     Full-text available via subscription   (Followers: 15)
Advances in Developmental Biology     Full-text available via subscription   (Followers: 13)
Advances in Digestive Medicine     Open Access   (Followers: 12)
Advances in DNA Sequence-Specific Agents     Full-text available via subscription   (Followers: 7)
Advances in Drug Research     Full-text available via subscription   (Followers: 26)
Advances in Ecological Research     Full-text available via subscription   (Followers: 44, SJR: 2.524, CiteScore: 4)
Advances in Engineering Software     Hybrid Journal   (Followers: 29, SJR: 1.159, CiteScore: 4)
Advances in Experimental Biology     Full-text available via subscription   (Followers: 8)
Advances in Experimental Social Psychology     Full-text available via subscription   (Followers: 52, SJR: 5.39, CiteScore: 8)
Advances in Exploration Geophysics     Full-text available via subscription   (Followers: 1)
Advances in Fluorine Science     Full-text available via subscription   (Followers: 9)
Advances in Food and Nutrition Research     Full-text available via subscription   (Followers: 67, SJR: 0.591, CiteScore: 2)
Advances in Fuel Cells     Full-text available via subscription   (Followers: 17)
Advances in Genetics     Full-text available via subscription   (Followers: 21, SJR: 1.354, CiteScore: 4)
Advances in Genome Biology     Full-text available via subscription   (Followers: 11, SJR: 12.74, CiteScore: 13)
Advances in Geophysics     Full-text available via subscription   (Followers: 7, SJR: 1.193, CiteScore: 3)
Advances in Heat Transfer     Full-text available via subscription   (Followers: 26, SJR: 0.368, CiteScore: 1)
Advances in Heterocyclic Chemistry     Full-text available via subscription   (Followers: 11, SJR: 0.749, CiteScore: 3)
Advances in Human Factors/Ergonomics     Full-text available via subscription   (Followers: 26)
Advances in Imaging and Electron Physics     Full-text available via subscription   (Followers: 3, SJR: 0.193, CiteScore: 0)
Advances in Immunology     Full-text available via subscription   (Followers: 37, SJR: 4.433, CiteScore: 6)
Advances in Inorganic Chemistry     Full-text available via subscription   (Followers: 10, SJR: 1.163, CiteScore: 2)
Advances in Insect Physiology     Full-text available via subscription   (Followers: 2, SJR: 1.938, CiteScore: 3)
Advances in Integrative Medicine     Hybrid Journal   (Followers: 6, SJR: 0.176, CiteScore: 0)
Advances in Intl. Accounting     Full-text available via subscription   (Followers: 3)
Advances in Life Course Research     Hybrid Journal   (Followers: 9, SJR: 0.682, CiteScore: 2)
Advances in Lipobiology     Full-text available via subscription   (Followers: 1)
Advances in Magnetic and Optical Resonance     Full-text available via subscription   (Followers: 8)
Advances in Marine Biology     Full-text available via subscription   (Followers: 21, SJR: 0.88, CiteScore: 2)
Advances in Mathematics     Full-text available via subscription   (Followers: 15, SJR: 3.027, CiteScore: 2)
Advances in Medical Sciences     Hybrid Journal   (Followers: 8, SJR: 0.694, CiteScore: 2)
Advances in Medicinal Chemistry     Full-text available via subscription   (Followers: 6)
Advances in Microbial Physiology     Full-text available via subscription   (Followers: 5, SJR: 1.158, CiteScore: 3)
Advances in Molecular and Cell Biology     Full-text available via subscription   (Followers: 25)
Advances in Molecular and Cellular Endocrinology     Full-text available via subscription   (Followers: 8)
Advances in Molecular Toxicology     Full-text available via subscription   (Followers: 7, SJR: 0.182, CiteScore: 0)
Advances in Nanoporous Materials     Full-text available via subscription   (Followers: 5)
Advances in Oncobiology     Full-text available via subscription   (Followers: 2)
Advances in Organ Biology     Full-text available via subscription   (Followers: 2)
Advances in Organometallic Chemistry     Full-text available via subscription   (Followers: 18, SJR: 1.875, CiteScore: 4)
Advances in Parallel Computing     Full-text available via subscription   (Followers: 7, SJR: 0.174, CiteScore: 0)
Advances in Parasitology     Full-text available via subscription   (Followers: 5, SJR: 1.579, CiteScore: 4)
Advances in Pediatrics     Full-text available via subscription   (Followers: 27, SJR: 0.461, CiteScore: 1)
Advances in Pharmaceutical Sciences     Full-text available via subscription   (Followers: 19)
Advances in Pharmacology     Full-text available via subscription   (Followers: 17, SJR: 1.536, CiteScore: 3)
Advances in Physical Organic Chemistry     Full-text available via subscription   (Followers: 9, SJR: 0.574, CiteScore: 1)
Advances in Phytomedicine     Full-text available via subscription  
Advances in Planar Lipid Bilayers and Liposomes     Full-text available via subscription   (Followers: 3, SJR: 0.109, CiteScore: 1)
Advances in Plant Biochemistry and Molecular Biology     Full-text available via subscription   (Followers: 10)
Advances in Plant Pathology     Full-text available via subscription   (Followers: 6)
Advances in Porous Media     Full-text available via subscription   (Followers: 5)
Advances in Protein Chemistry     Full-text available via subscription   (Followers: 19)
Advances in Protein Chemistry and Structural Biology     Full-text available via subscription   (Followers: 20, SJR: 0.791, CiteScore: 2)
Advances in Psychology     Full-text available via subscription   (Followers: 68)
Advances in Quantum Chemistry     Full-text available via subscription   (Followers: 6, SJR: 0.371, CiteScore: 1)
Advances in Radiation Oncology     Open Access   (Followers: 2, SJR: 0.263, CiteScore: 1)
Advances in Small Animal Medicine and Surgery     Hybrid Journal   (Followers: 3, SJR: 0.101, CiteScore: 0)
Advances in Space Biology and Medicine     Full-text available via subscription   (Followers: 6)
Advances in Space Research     Full-text available via subscription   (Followers: 423, SJR: 0.569, CiteScore: 2)
Advances in Structural Biology     Full-text available via subscription   (Followers: 5)
Advances in Surgery     Full-text available via subscription   (Followers: 13, SJR: 0.555, CiteScore: 2)
Advances in the Study of Behavior     Full-text available via subscription   (Followers: 38, SJR: 2.208, CiteScore: 4)
Advances in Veterinary Medicine     Full-text available via subscription   (Followers: 20)
Advances in Veterinary Science and Comparative Medicine     Full-text available via subscription   (Followers: 15)
Advances in Virus Research     Full-text available via subscription   (Followers: 6, SJR: 2.262, CiteScore: 5)
Advances in Water Resources     Hybrid Journal   (Followers: 54, SJR: 1.551, CiteScore: 3)
Aeolian Research     Hybrid Journal   (Followers: 6, SJR: 1.117, CiteScore: 3)
Aerospace Science and Technology     Hybrid Journal   (Followers: 383, SJR: 0.796, CiteScore: 3)
AEU - Intl. J. of Electronics and Communications     Hybrid Journal   (Followers: 8, SJR: 0.42, CiteScore: 2)
African J. of Emergency Medicine     Open Access   (Followers: 6, SJR: 0.296, CiteScore: 0)
Ageing Research Reviews     Hybrid Journal   (Followers: 12, SJR: 3.671, CiteScore: 9)
Aggression and Violent Behavior     Hybrid Journal   (Followers: 482, SJR: 1.238, CiteScore: 3)
Agri Gene     Hybrid Journal   (Followers: 1, SJR: 0.13, CiteScore: 0)
Agricultural and Forest Meteorology     Hybrid Journal   (Followers: 18, SJR: 1.818, CiteScore: 5)
Agricultural Systems     Hybrid Journal   (Followers: 31, SJR: 1.156, CiteScore: 4)
Agricultural Water Management     Hybrid Journal   (Followers: 44, SJR: 1.272, CiteScore: 3)
Agriculture and Agricultural Science Procedia     Open Access   (Followers: 4)
Agriculture and Natural Resources     Open Access   (Followers: 3)
Agriculture, Ecosystems & Environment     Hybrid Journal   (Followers: 58, SJR: 1.747, CiteScore: 4)
Ain Shams Engineering J.     Open Access   (Followers: 5, SJR: 0.589, CiteScore: 3)
Air Medical J.     Hybrid Journal   (Followers: 8, SJR: 0.26, CiteScore: 0)
AKCE Intl. J. of Graphs and Combinatorics     Open Access   (SJR: 0.19, CiteScore: 0)
Alcohol     Hybrid Journal   (Followers: 12, SJR: 1.153, CiteScore: 3)
Alcoholism and Drug Addiction     Open Access   (Followers: 12)
Alergologia Polska : Polish J. of Allergology     Full-text available via subscription   (Followers: 1)
Alexandria Engineering J.     Open Access   (Followers: 2, SJR: 0.604, CiteScore: 3)
Alexandria J. of Medicine     Open Access   (Followers: 1, SJR: 0.191, CiteScore: 1)
Algal Research     Partially Free   (Followers: 11, SJR: 1.142, CiteScore: 4)
Alkaloids: Chemical and Biological Perspectives     Full-text available via subscription   (Followers: 2)
Allergologia et Immunopathologia     Full-text available via subscription   (Followers: 1, SJR: 0.504, CiteScore: 1)
Allergology Intl.     Open Access   (Followers: 5, SJR: 1.148, CiteScore: 2)
Alpha Omegan     Full-text available via subscription   (SJR: 3.521, CiteScore: 6)
ALTER - European J. of Disability Research / Revue Européenne de Recherche sur le Handicap     Full-text available via subscription   (Followers: 11, SJR: 0.201, CiteScore: 1)
Alzheimer's & Dementia     Hybrid Journal   (Followers: 53, SJR: 4.66, CiteScore: 10)
Alzheimer's & Dementia: Diagnosis, Assessment & Disease Monitoring     Open Access   (Followers: 6, SJR: 1.796, CiteScore: 4)
Alzheimer's & Dementia: Translational Research & Clinical Interventions     Open Access   (Followers: 6, SJR: 1.108, CiteScore: 3)
Ambulatory Pediatrics     Hybrid Journal   (Followers: 5)
American Heart J.     Hybrid Journal   (Followers: 58, SJR: 3.267, CiteScore: 4)
American J. of Cardiology     Hybrid Journal   (Followers: 66, SJR: 1.93, CiteScore: 3)
American J. of Emergency Medicine     Hybrid Journal   (Followers: 47, SJR: 0.604, CiteScore: 1)
American J. of Geriatric Pharmacotherapy     Full-text available via subscription   (Followers: 13)
American J. of Geriatric Psychiatry     Hybrid Journal   (Followers: 14, SJR: 1.524, CiteScore: 3)
American J. of Human Genetics     Hybrid Journal   (Followers: 37, SJR: 7.45, CiteScore: 8)
American J. of Infection Control     Hybrid Journal   (Followers: 29, SJR: 1.062, CiteScore: 2)
American J. of Kidney Diseases     Hybrid Journal   (Followers: 36, SJR: 2.973, CiteScore: 4)
American J. of Medicine     Hybrid Journal   (Followers: 50)
American J. of Medicine Supplements     Full-text available via subscription   (Followers: 3, SJR: 1.967, CiteScore: 2)
American J. of Obstetrics and Gynecology     Hybrid Journal   (Followers: 266, SJR: 2.7, CiteScore: 4)
American J. of Ophthalmology     Hybrid Journal   (Followers: 66, SJR: 3.184, CiteScore: 4)
American J. of Ophthalmology Case Reports     Open Access   (Followers: 5, SJR: 0.265, CiteScore: 0)
American J. of Orthodontics and Dentofacial Orthopedics     Full-text available via subscription   (Followers: 6, SJR: 1.289, CiteScore: 1)
American J. of Otolaryngology     Hybrid Journal   (Followers: 25, SJR: 0.59, CiteScore: 1)
American J. of Pathology     Hybrid Journal   (Followers: 32, SJR: 2.139, CiteScore: 4)
American J. of Preventive Medicine     Hybrid Journal   (Followers: 28, SJR: 2.164, CiteScore: 4)
American J. of Surgery     Hybrid Journal   (Followers: 39, SJR: 1.141, CiteScore: 2)
American J. of the Medical Sciences     Hybrid Journal   (Followers: 12, SJR: 0.767, CiteScore: 1)
Ampersand : An Intl. J. of General and Applied Linguistics     Open Access   (Followers: 7)
Anaerobe     Hybrid Journal   (Followers: 4, SJR: 1.144, CiteScore: 3)
Anaesthesia & Intensive Care Medicine     Full-text available via subscription   (Followers: 67, SJR: 0.138, CiteScore: 0)
Anaesthesia Critical Care & Pain Medicine     Full-text available via subscription   (Followers: 25, SJR: 0.411, CiteScore: 1)
Anales de Cirugia Vascular     Full-text available via subscription   (Followers: 1)
Anales de Pediatría     Full-text available via subscription   (Followers: 3, SJR: 0.277, CiteScore: 0)
Anales de Pediatría (English Edition)     Full-text available via subscription  
Anales de Pediatría Continuada     Full-text available via subscription  
Analytic Methods in Accident Research     Hybrid Journal   (Followers: 5, SJR: 4.849, CiteScore: 10)
Analytica Chimica Acta     Hybrid Journal   (Followers: 44, SJR: 1.512, CiteScore: 5)
Analytica Chimica Acta : X     Open Access  
Analytical Biochemistry     Hybrid Journal   (Followers: 210, SJR: 0.633, CiteScore: 2)
Analytical Chemistry Research     Open Access   (Followers: 13, SJR: 0.411, CiteScore: 2)
Analytical Spectroscopy Library     Full-text available via subscription   (Followers: 14)
Anesthésie & Réanimation     Full-text available via subscription   (Followers: 2)
Anesthesiology Clinics     Full-text available via subscription   (Followers: 25, SJR: 0.683, CiteScore: 2)
Angiología     Full-text available via subscription   (SJR: 0.121, CiteScore: 0)
Angiologia e Cirurgia Vascular     Open Access   (Followers: 1, SJR: 0.111, CiteScore: 0)
Animal Behaviour     Hybrid Journal   (Followers: 226, SJR: 1.58, CiteScore: 3)
Animal Feed Science and Technology     Hybrid Journal   (Followers: 7, SJR: 0.937, CiteScore: 2)
Animal Reproduction Science     Hybrid Journal   (Followers: 7, SJR: 0.704, CiteScore: 2)

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Similar Journals
Journal Cover
Advances in Inorganic Chemistry
Journal Prestige (SJR): 1.163
Citation Impact (citeScore): 2
Number of Followers: 10  
 
  Full-text available via subscription Subscription journal
ISSN (Print) 0898-8838
Published by Elsevier Homepage  [3181 journals]
  • Metal N-heterocyclic carbene complexes in medicinal chemistry
    • Abstract: Publication date: Available online 15 November 2019Source: Advances in Inorganic ChemistryAuthor(s): Ingo Ott Based on their strong σ-donor properties N-heterocyclic carbene (NHC) ligands can form stable complexes with many transition metals. Numerous applications of metal NHC complexes have been developed in the field of chemical catalysis. The option to generate very stable complexes as well as the convenient access to a high number of structurally diverse NHC ligands have made them also attractive target compounds in inorganic medicinal chemistry. A fast increasing number of reports demonstrates that metal NHC complexes provide an excellent scaffold for metallodrug design and many examples have been studied pharmacologically in great detail. This chapter focuses on metal NHC complexes containing the selected metals ruthenium, rhodium, silver, iridium and gold.
       
  • Interaction of metal complexes with G-quadruplex DNA
    • Abstract: Publication date: Available online 15 November 2019Source: Advances in Inorganic ChemistryAuthor(s): Ramon Vilar Besides its canonical double helix, DNA can fold into a range of different topologies one of which is the guanine-quadruplexes (G4). Over the past 20 years, there has been increasing experimental evidence linking the cellular formation of G4 DNA structures with several biological functions. Therefore, there has been great interest in developing small molecules that can bind selectively to G4s stabilizing them, and in doing so trigger a number of biological effects. Hence, these DNA binders can be useful probes to help unveil the biology of G4s as well as new potential drug candidates. This chapter reviews our group's work over the past few years aimed at developing metal complexes as G4 binders.
       
  • Pharmacophore conjugation strategy for multi-targeting metal-based
           anticancer complexes
    • Abstract: Publication date: Available online 15 November 2019Source: Advances in Inorganic ChemistryAuthor(s): Yao Zhao, Yan Kang, Fengmin Xu, Wei Zheng, Qun Luo, Yanyan Zhang, Feifei Jia, Fuyi Wang Metal-based anticancer drugs play a very important role in clinical therapy. Classical platinum anticancer drugs bind to DNA, causing various kind of DNA damage so as to induce the cancer apoptosis. However, severe side effects and inherited or acquired resistance limit their application. As cancers are multiple factor induced diseases, drugs that act at multiple targets may exert higher efficacy and lower resistance. In recent years, multi-targeting anticancer drugs attract broad attention in drug development. Pharmacophore conjugation strategy is one of the most important way to design and obtain multi-targeting drugs. Its application in developing novel metal-based multi-targeting anticancer agents will be discussed in detail.
       
  • Organelle-targeting metal anticancer agents
    • Abstract: Publication date: Available online 15 November 2019Source: Advances in Inorganic ChemistryAuthor(s): Lina Xie, Ruilin Guan, Thomas W. Rees, Hui Chao Organelles, including the nucleus, mitochondria, lysosomes, the endoplasmic reticulum (ER), and the Golgi apparatus are essential for the function of a cell. Organelle-targeting cancer treatment can aid our insight into the mechanism of action of therapeutic agents and prevent potential off-target side effects toward normal tissue. The excellent optical properties of luminescent metal complexes such as long-lived phosphorescence, high photostability and large Stokes shifts, also allows their use as theranostic agents and the exploration of how organelles function in cancerous cells. This review focuses on the general design strategy of organelle-targeting metal complexes and their application in organelle-targeting cancer treatment.
       
  • Design and applications of catalytic metallodrugs containing the ATCUN
           motif
    • Abstract: Publication date: Available online 8 November 2019Source: Advances in Inorganic ChemistryAuthor(s): Zhen Yu, James A. Cowan The aim of this chapter is to provide a brief account of the discovery and application of catalytic metallodrugs, and specifically those cases that include a catalytic metal-ATCUN motif. The concepts and design strategies for catalytic metallodrugs are illustrated through recent examples that target G-quadruplex telomeric DNA, H2-antigen, Flavivirus NS2B/NS3 proteases, and lipid bilayers of bacteria. The distinct advantages of the tripeptide ATCUN metal chelate are described and well illustrated through these examples, and longstanding challenges in metallodrug design and use are discussed, including the potential for metal toxicity, applications as “prodrugs,” and metal lability.
       
  • Series Page
    • Abstract: Publication date: 2019Source: Advances in Inorganic Chemistry, Volume 74Author(s):
       
  • Mechanisms of water oxidation using ruthenium, cobalt, copper, and iron
           molecular catalysts
    • Abstract: Publication date: Available online 14 June 2019Source: Advances in Inorganic ChemistryAuthor(s): Alexander Rene Parent, Takashi Nakazono, Yuta Tsubonouchi, Natsuki Taira, Ken Sakai This review focuses on the studies of molecular water oxidation catalysts based on ruthenium, cobalt, copper, and iron, with emphasis given to the works undertaken thus far by the authors' group in the last decade. A particular emphasis is given on our mechanistic studies of water oxidation, and the involvement of the chemical oxidants employed in the catalytic mechanism.
       
  • Artificial photosynthesis systems for catalytic water oxidation
    • Abstract: Publication date: Available online 29 May 2019Source: Advances in Inorganic ChemistryAuthor(s): Sheng Ye, Chunmei Ding, Can Li The consumption of fossil fuel energy and the resulting environmental pollution have incentivized scientists to attempt to develop renewable, reliable and continuously available energy sources. Solar water splitting to produce hydrogen is one of the effective ways to solve the energy and environmental problems. Water oxidation (2H2O → 4H+ + 4e− + O2), as one half of the water-splitting reaction, is the primary reaction of both natural and artificial photosynthesis, thus the development of highly active and robust water oxidation catalysts (WOCs) is extremely important for constructing a sustainable artificial photosynthesis system for solar energy conversion. Molecular catalysts and inorganic nanoparticles, as representatives of homogeneous and heterogeneous catalysts, have their respective advantages and have been widely studied. Moreover, hybrid systems combining the molecular catalysts and inorganic nanoparticles, exhibit unique advantages for water oxidation and bridge the gap between homogeneous catalysis and heterogeneous catalysis. Despite significant efforts made so far, a practically viable catalytic system with sufficient efficiency, stability and low cost is yet to be demonstrated. The present topic mainly focuses on the recent advances on different types of WOCs that are generally screened out by several evaluating approaches, such as chemical water oxidation, electrocatalytic water oxidation and photo(electro)catalytic water oxidation. Furthermore, understanding the water oxidation mechanism, including elucidation of the role of active intermediates during the water oxidation process, is helpful to develop more efficient WOCs.
       
  • Insights into artificial water oxidation—A computational perspective
    • Abstract: Publication date: Available online 11 May 2019Source: Advances in Inorganic ChemistryAuthor(s): Mauro Schilling, Sandra Luber Numerous researchers around the globe are focusing their efforts toward the development of renewable energy sources. Among them are devices that harvest sun light and use it to split water into molecular hydrogen and oxygen. Thereby water oxidation is believed to be one of the bottlenecks that needs to be overcome through the development of appropriate catalysts. An in-depth understanding of the fundamental properties of those catalysts is crucial in order to improve them further or to design novel catalysts with high catalytic activity and stability. Theoretical studies offer a great opportunity, to elucidate the structure and dynamics of the catalyst, the catalytic mechanism, and the properties of potential intermediates. In this chapter, we describe our recent efforts for advanced modeling of catalysis and how the combined effort of experimental and computational work can lead to a better understanding of the catalysts at hand and development of new catalysts. Thereby we focus on two families of catalysts studied by our group. First we introduce tetranuclear Co(II)-based water oxidation catalysts featuring a cubane core as found in the oxygen evolving complex of nature's photosystem II. Afterward, we discuss selected mononuclear Ru(II)-based water oxidation catalysts.
       
  • Water oxidation by manganese oxides
    • Abstract: Publication date: Available online 10 May 2019Source: Advances in Inorganic ChemistryAuthor(s): Mina Tavakolian, Payam Salimi, Zahra Zand, Mohammad Mahdi Najafpour Sustainable energies are usually intermittent and if solar energy is to become an energy source in future, energy-storage systems are necessary. A reasonable solution to store solar energy is artificial photosynthesis with energy stored in chemical bonds such as molecular hydrogen. Among different strategies, water splitting toward hydrogen and oxygen is very promising. This article provides a short review of the current status of manganese compounds as water-oxidizing catalysts in artificial photosynthesis. Generalization and inductive reasoning have been criticized, but at least many manganese complexes and salts convert to Mn oxide during water oxidation. Thus, we focused on Mn oxides and discuss the sophisticated design strategies for manganese oxides as water-oxidizing catalysts. Since an Mn oxide-cluster acts as the biological site for water oxidation, Mn oxides are counted as structural and functional models for the water-oxidizing cluster in photosystem II.
       
  • Plausible roles of carbonate in catalytic water oxidation
    • Abstract: Publication date: Available online 28 April 2019Source: Advances in Inorganic ChemistryAuthor(s): Amir Mizrahi, Dan Meyerstein Bicarbonate/carbonate are efficient co-catalysts in a variety of water oxidation processes. Their role in these processes is due to one or more of the following: the redox potential of the couple CO3⋅−/CO32– is considerably lower than that of OH/H2O or that of OH/OH−. The CO3⋅− thus formed is transformed into HCO4−/H2O2. The latter are easily oxidized to form O2. Furthermore CO32– as a ligand stabilizes transition metal complexes at high-oxidation states that are essential intermediates in the catalytic processes. Finally, the carbonate facilitates proton transfer near the anode that is often an essential step.
       
  • Recent advances in electrodes modified with ruthenium complexes for
           electrochemical and photoelectrochemical water oxidation
    • Abstract: Publication date: Available online 25 April 2019Source: Advances in Inorganic ChemistryAuthor(s): Tong Yang, Hong Yin, Li-Hui Gao, Ke-Zhi Wang, Dongpeng Yan There still remain several challenges regarding successful water spitting in artificial photosynthesis. The approach of using catalysts/photosensitizers immobilized on electrode surfaces toward water oxidation into dioxygen has attracted considerable interest recently. This can be attributed partly to their significantly improved durability and convenience for practical applications, as compared to homogeneous molecular systems. Notable progress in this context has been achieved using ruthenium complexes. This review highlights recent progress regarding electrodes modified with such complexes as the catalysts/photochromophores toward electrochemical and photoelectrochemical (PEC) water oxidation. Representative examples of these ruthenium complexes are described; and the various properties delineated according to their film-forming methods of covalent self-assembly, electrografting or/and click chemistry, electropolymerization, π-π stacking/hydrophobic interactions, electrostatic self-assembly, solvothermal growth/post-synthetic exchange and drop casting. Suggestions for future opportunities and challenges for heterogeneous PEC catalytic oxidation of water into dioxygen are presented.
       
  • Electrocatalytic materials design for oxygen evolution reaction
    • Abstract: Publication date: Available online 25 April 2019Source: Advances in Inorganic ChemistryAuthor(s): Josué M. Gonçalves, Tiago A. Matias, Kalil C.F. Toledo, Koiti Araki Production of clean energy in a sustainable way is of utmost importance in modern society, but reactions such as the oxygen evolution reaction, well-known for its sluggishness and energy requirements, play a key role in fuel cells technology and conversion of solar energy into fuels. Thus, efficient water oxidation catalysts (WOCs) based on abundant elements are attracting lots of scientific and technological interest, where active site engineering and a conductivity optimization approach are being used in the quest for the “ideal catalyst.” The recent advancements in the design of molecular and oxide/hydroxide WOCs, as well as hybrid derivatives and composite materials are the scope of this chapter. The choices and tuning of relevant structural and electronic parameters are fundamental for molecular and hybrid materials, and the isomorphic substitution in, and doping of bimetallic and trimetallic oxide/hydroxides, are paving the way to high performance WOCs.
       
  • Water oxidation catalysis with well-defined molecular iron complexes
    • Abstract: Publication date: Available online 23 April 2019Source: Advances in Inorganic ChemistryAuthor(s): Carla Casadevall, Alberto Bucci, Miquel Costas, Julio Lloret-Fillol Iron is an exceptional chemical element due to its low cost, abundance and biocompatibility, but also in terms of the accessible redox states. As a natural evolution to the rich oxidative chemistry that can mediate water oxidation catalysts, during the last decade, iron coordination complexes have emerged as a promising platform for investigation. In this chapter the main progress on the design of well-defined water oxidation (WO) catalysts based on iron is covered, as well as evidence for the WO proposed mechanisms. Ligand design is critical for the rationalization of the catalytic activity and therefore the different architectures are used as the crucial pillar structure of the chapter. Over the different sections, we present detailed characterization of reaction intermediates and provide insights into our understanding of the O–O bond formation event. In this regard, the most illustrative studies are those based on chemical oxidants. Electrocatalysis and electrode functionalization studies, although still very preliminary, indicate that possibilities toward applications could materialize. The few studies of the challenging light-driven water oxidation are also covered. Finally, multinuclear iron complexes are of particular interest, since they provide a clear route for the development of electrocatalysts. In addition, a discussion of metal organic frameworks (MOFs) and polyoxometalates (POMs) is also included in this chapter.
       
  • Series Page
    • Abstract: Publication date: 2019Source: Advances in Inorganic Chemistry, Volume 73Author(s):
       
  • Metal-metal interactions in binuclear cyclopentadienylmetal carbonyls:
           Extending insight from experimental work through computational studies
    • Abstract: Publication date: Available online 11 February 2019Source: Advances in Inorganic ChemistryAuthor(s): R. Bruce King Binuclear cyclopentadienylmetal carbonyls of the type Cp2M2(CO)n (Cp = η5-C5H5) provide examples of stable compounds containing formal metal-metal double and triple bonds. In order to probe the extent of this rich area of organometallic chemistry, systematic theoretical studies on such binuclear derivatives of all of the first row transition metals, selected second and third row transition metals (Nb, Mo, Re, Os), lanthanides (La, Lu), and actinides (Th, U) have been undertaken in recent years using well-established density functional methods. In order to focus on the trends in the preferred Cp2M2(CO)n structures, the lowest energy such structures found in these studies are examined in this review. In most cases, except for titanium and the f-block metals, the favored structures have 18-electron configurations for both metal atoms. Structures having metal-metal triple bonds are favored over structures having metal-metal double bonds and metal-metal quadruple bonds. In many cases the doubly bonded structures are energetically disfavored with respect to disproportionation into singly and triply bonded structures as exemplified by the experimentally observed disproportionation of Cp2Cr2(CO)5 into Cp2Cr2(CO)6 + Cp2Cr2(CO)4. Quadruply bonded singlet Cp2M2(CO)n structures having 18-electron metal configurations lie at higher energies than isomeric triply bonded structures having 17-electron metal configurations for the first row transition metals ranging from vanadium to iron. This can relate to the weakness of the orbital overlap in the δ component of the quadruple bond. Four-electron donor bridging η2-μ-CO groups bonded to a central M2 unit through both their carbon and oxygen atoms are found in low-energy Cp2M2(CO)n structures of the oxophilic early transition metals titanium, vanadium, and niobium. Such bridging η2-μ-CO groups dominate in the predicted low-energy structures for the experimentally still unknown Cp2M2(CO)n (n = 4, 3, 2) derivatives of the f-block metals. However, for the lanthanides, as exemplified by lanthanum and lutetium, such η2-μ-CO groups couple through CC bond formation in the lowest energy structures to form bridging C2O2 and C3O3 units. This can be related to the reductive coupling of carbon monoxide to CnOn2 − (n = 2, 3, 4) dianions in cyclopentadienyl-cyclooctatetraene uranium(III) systems observed experimentally by Cloke and coworkers.
       
  • The beryllium bond
    • Abstract: Publication date: Available online 5 February 2019Source: Advances in Inorganic ChemistryAuthor(s): M. Merced Montero-Campillo, Otilia Mó, Manuel Yáñez, Ibon Alkorta, José Elguero This chapter describes the strong and weak interactions of beryllium to form covalent bonds and beryllium bonds. We start from the challenging description of bonding in the beryllium dimer, trimer and larger clusters, followed by a brief review of other beryllium-beryllium bonds and organoberyllium compounds. Thereafter, the beryllium bond is defined and characterized in binary complexes, and it's very strong effects on the acid/base properties of the attached molecules reported. The last sections discuss the effect of the beryllium bond on reactivity and cooperative effects of compounds containing several beryllium bonds.
       
  • Schrock vs Fischer carbenes: A quantum chemical perspective
    • Abstract: Publication date: Available online 4 February 2019Source: Advances in Inorganic ChemistryAuthor(s): Joonghee Won, Hoimin Jung, Manoj V. Mane, Joon Heo, Seongyeon Kwon, Mu-Hyun Baik Early and late transition metal-carbon multiple bonds that have been widely used for many catalytic processes, organic transformations, and olefin metathesis reactions are described. Especially, the development of Schrock and Fischer type olefin metathesis catalysts aided by computational studies is discussed, focusing on work that aims at improving the reactivity, stability, and regioselectivity. The intriguing electronic feature and reactivity of a titanium alkylidyne, which leads to many unique transformations of organic molecules, are summarized. The development of Fischer type olefin metathesis catalysts to control the regioselectivity in cyclopolymerization of diynes with RuII-alkylidene catalysts employing quantum chemical studies is summarized.
       
  • Stacking interaction potential energy surfaces of square-planar metal
           complexes containing chelate rings
    • Abstract: Publication date: Available online 29 January 2019Source: Advances in Inorganic ChemistryAuthor(s): Jelena P. Blagojević Filipović, Michael B. Hall, Snežana D. Zarić Stacking interactions of metal chelate rings, chelate-aryl and chelate-chelate stacking, have been recognized by analyzing crystal structures in the Cambridge Structural Database, while the energies of the interactions have been obtained by high level quantum chemical calculations, including the CCSD(T)/CBS level, that is considered to be the gold standard in quantum chemistry. In this review we present data on calculated potential energy surfaces of metal chelate ring stacking interactions for nickel, copper, zinc, palladium, and platinum, and two chelate ligands, acac-type and dithiolene. The data show that both, the nature of the metal atom and the nature of the coordinated chelate ligand, have significant influence on the geometries, as well as on the energies of the interactions. The most stable geometries of the chelate-aryl and chelate-chelate stacking geometries are various parallel-displaced geometries, in both cases. The calculated aryl-chelate stacking interaction energies of minima on potential curves are quite strong, from − 5.36 (for Pt-acac type chelate) to − 7.52 kcal/mol (for Zn-acac type chelate). These interactions are significantly stronger than stacking interaction between two benzene molecules (− 2.73 kcal/mol). The chelate-chelate stacking interactions are even stronger, from − 9.21 (for Pd-acac type chelate) to − 10.34 kcal/mol (for Ni-dithiolene chelate). The data on metal chelate stacking interactions indicate that the strength of the stacking interactions can be varied by varying metals and ligands, which is important for crystal engineering, material science and other supramolecular structures, including biological systems.
       
  • Novel aspects of element-element bonds in main group chemistry
    • Abstract: Publication date: Available online 29 January 2019Source: Advances in Inorganic ChemistryAuthor(s): Christina Poggel, Gernot Frenking In this chapter, the latest work on unusual main group compounds is described. We highlight the computational studies on beryllium compounds possessing extremely short Be-Be distances but showing no bonding interaction between the group 2 elements. The second part of this chapter focuses on the tremendous progress that has been made in the field of low-coordinated group 14 and 15 compounds containing element-element bonds. All in all, we demonstrate that the use of a dative bonding model helps to describe and predict a broad spectrum of main group complexes.
       
  • Quantitative descriptors of electronic structure in the framework of
           molecular orbital theory
    • Abstract: Publication date: Available online 28 January 2019Source: Advances in Inorganic ChemistryAuthor(s): Serge I. Gorelsky Molecular orbital theory and its fragment orbital approach allow computational chemists to analyze complicated wavefunctions using familiar and highly intuitive concepts of chemical bonding. In this chapter, we discuss electronic structure descriptors such as atomic charges, molecular orbital compositions, 2- and multi-center bond orders as tools for the analysis of chemical bonding in organic and inorganic compounds. Further, we demonstrate the usage of an approach of building wavefunctions of multi-component systems from fragment wavefunctions in different problems of the molecular orbital analysis. This approach can be applied to answer questions ranging from evaluation of contributions to the total electronic interaction energy from individual pairs of orbital interactions to the valence description in redox noninnocent complexes. Calculation of these electronic structure descriptors is done using wavefunctions obtained from common quantum mechanical software packages, thus, greatly simplifying this analysis.
       
  • Cation affinities throughout the periodic table
    • Abstract: Publication date: Available online 25 January 2019Source: Advances in Inorganic ChemistryAuthor(s): Zakaria Boughlala, Célia Fonseca Guerra, F. Matthias Bickelhaupt We discuss the concept of cation affinities (CA) and provide an overview of topical trends throughout the periodic table, inferred from state-of-the-art relativistic quantum-chemical computations. The CA of a base B(−) for a cation Y+ is the energy or enthalpy required to dissociate the complex BY(+) into molecular fragments B(−) and Y+. Probably the best-known CA is the proton affinity (PA) of Lewis bases. We extend this concept here to include methyl cation (MCA) and other alkyl cation affinities (ACA) as well as alkali metal cation affinities (AMCA). The Lewis bases covered herein are the anionic and neutral element hydrides B− = XHn−1− and B = XHn, respectively, as well as methyl-substituted variants thereof. The element “X” in our model Lewis bases covers the maingroup elements of groups 14–18 in rows 1–6 of the periodic table. Emerging trends are analyzed and explained in terms of quantitative molecular orbital (MO) theory as contained in Kohn–Sham density functional theory (KS-DFT). Making the often implicitly used idea of a CA explicit serves a more rational design of compounds with a particular affinity for, or reactivity toward, other species throughout the molecular sciences, from inorganic via organic to biological chemistry.
       
  • Molecular modeling of transition metal and rare earth coordination
           compounds
    • Abstract: Publication date: Available online 14 January 2019Source: Advances in Inorganic ChemistryAuthor(s): Peter Comba, Bodo Martin Various approaches of computational chemistry for the modeling of structures, electronic properties and reactivities of transition metal and rare earth metal complexes are discussed, including molecular mechanics (MM), ligand field theory (LFT), density functional theory (DFT) and ab initio quantum chemical methods. The discussion is based on three examples, i.e., the structure determination of an isomeric pair of hexamine cobalt(III) cage complexes with strikingly different electronic and electrochemical properties and similar stabilities. It is shown that in this example, a simple and fast MM calculation in combination with ligand field theory (angular overlap model calculations, AOM) leads to an accurate result. The second example shows that for a thorough interpretation of the electronic and magnetic properties of a dysprosium(III) complex and its optimization as a single molecule magnet (SMM), ab initio quantum mechanics in combination with ligand field theory is the preferred approach. It is also shown how these results are validated with a ligand field theory based analysis of spectroscopic data. In the third example, the reactivity of high-valent iron oxidants is analyzed with DFT calculations, and it is shown that this type of analysis is more problematic than generally appreciated.
       
  • Structure and bonding in endohedral transition metal clusters
    • Abstract: Publication date: Available online 14 January 2019Source: Advances in Inorganic ChemistryAuthor(s): Xiao Jin, John E. McGrady Endohedral clusters of the tetrel elements, M@En, provide a diverse platform for exploring chemical bonding, simply because the cluster does not necessarily depend on strong M–E bonding for its integrity. The interaction between the metal and the cluster can therefore range from strongly covalent all the way to cases where the metal is simply trapped inside the cage by virtue of the strong E-E bonds, with little or no direct bonding. This spectrum of bond types leads to unusual structural, spectroscopic and magnetic properties that we seek to rationalize in this review. The clusters of interest are drawn from the field of Zintl-ion chemistry, typically containing the heavier tetrels, and also from the gas-phase spectroscopy of metal-silicon clusters. By highlighting the close relationships between the molecules studied in these two rather different disciplines, we establish a continuum framework that places all of the available experimental data in context.
       
  • Prediction of ion selectivity by quantum chemical calculations X: A recent
           (personal) review
    • Abstract: Publication date: Available online 3 January 2019Source: Advances in Inorganic ChemistryAuthor(s): Ralph Puchta, Svetlana Begel, Rudi van Eldik In this review we present a simple and robust method to investigate the ion selectivity of cryptands based on quantum chemical methods. Based on easily understandable model equations and fundamental structural consideration one can rationalize or predict the observed selectivity and the underlying structural conditions. Additionally, we can learn unhampered from neighboring effects the changes in the cryptand to host the ions most effectively. The performance of this concept is demonstrated on several well known cryptands from different supramolecular groups like Lehn and others.
       
  • Bifunctional aliphatic PNP pincer catalysts for hydrogenation: Mechanisms
           and scope
    • Abstract: Publication date: Available online 21 December 2018Source: Advances in Inorganic ChemistryAuthor(s): Zhihong Wei, Haijun Jiao Hydrogenation is one of the important transformation methodologies in academia and applied research; and homogeneous hydrogenation by using defined transition metal complexes provides the opportunity to fine-tuning the catalytic activity via either metal substitution or ligand modification. Recent studies in the synthesis, characterization and evaluation of transition metal based aliphatic HN(CH2CH2R2) chelating ligand complexes show excellent catalytic performances in the reactions of hydrogenation, transfer hydrogenation and isomerization of carbonyl compounds, as well as aqueous methanol dehydrogenation which includes formic acid dehydrogenation in the last step. It is found that B3PW91 computed gas phase kinetic and thermodynamic data have the closest and best agreement with the experiments, while those including solvation effects and/or dispersion corrections differ strongly from the experiments. Current solvation models and dispersion corrections applied in these hydrogenation reactions are not sufficient enough for quantitative comparison. In this review, the results from earth-abundant (Fe, Mn) to precious (Ru, Os, Ir) metals based PNP complexes used in the hydrogenation of esters and aldehydes are summarized. It shows clearly that Fe- and Mn-based PNP catalysts can be as effective as Ru-, Os- and Ir-based PNP catalysts. The B3PW91 results perfectly explained the experimentally observed selectivity of transfer hydrogenation of α,β-unsaturated aldehydes and ketones, as well as the isomerization of allyl alcohol on the basis of self-transfer hydrogenation. Such interplay between computation and experiment not only streamlines the experimentally observed results, but also offers the understanding of the reaction mechanisms and reaction conditions.
       
  • Molecular+simulations+of+crystal+growth:+From+understanding+to+tailoring&rft.title=Advances+in+Inorganic+Chemistry&rft.issn=0898-8838&rft.date=&rft.volume=">Molecular simulations of crystal growth: From understanding to tailoring
    • Abstract: Publication date: Available online 21 December 2018Source: Advances in Inorganic ChemistryAuthor(s): Patrick Duchstein, Philipp Ectors, Dirk Zahn Modern approaches to molecular simulations allow an increasingly accurate account of modeling crystal growth. Starting with easy-to-use modeling tools of limited predictive power, we review the recent progress in the field. The complexity of crystal growth calls for scale-bridging methods to provide high accuracy of describing atomic interactions where crucially needed, while effectively crossing time and length scales to ensure convergence from the viewpoint of statistical significance. By picking landmark case studies rather than claiming completeness, we illustrate the current forefront of modeling crystal growth. This includes shape prediction from connecting molecular scale simulations to μm sized crystallite models, the role of ripening reactions and of surfactant molecules. While there is still much room for improving computational efficiency and user-friendliness of the methods, the in-depth mechanistic understanding at reach makes molecular simulations an increasingly attractive tool for tailoring crystal growth.
       
  • Toward accurate spin-state energetics of transition metal complexes
    • Abstract: Publication date: Available online 21 December 2018Source: Advances in Inorganic ChemistryAuthor(s): Mariusz Radoń The ability to conclusively predict relative energies of different spin states for transition metal complexes and metal sites in enzymes is highly relevant in (bio)inorganic chemistry, but poses an outstanding challenge for quantum chemical calculations. We discuss representative applications of wave function theory (WFT) and density functional theory (DFT) methods to compelling transition metal complexes and models of active sites in metalloenzymes, aiming not only to resolve some existing controversies with spin-state predictions, but also to develop reliable, yet efficient computational protocols for the problem of spin-state energetics. The presented examples confirm that DFT results are highly dependent on the choice of exchange–correlation functional and the optimal choice is not universal, even when considering different spin-state gaps in the same molecule. Mechanistic consequences of these issues are emphasized for spin-forbidden ligand binding. Among the WFT methods, a high accuracy of the single-reference coupled cluster CCSD(T) method is confirmed by a number of examples studied, including systems with noticeable nondynamic correlation effects. However, we point out that in some cases controversial results are obtained also from WFT calculations calling for further benchmarking of quantum chemistry methods with respect to quantitative experimental data of spin-state energetics. In this regard, the environmental (solvation or crystal packing) effects on relative spin-state energetics must be accounted for when comparing theory with experiment.
       
 
 
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