Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

Cites (718)

Items 401–600 of 716

1. Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry
   Janet, Jon Paul, Liu, Fang, Nandy, Aditya, Duan, Chenru, Yang, Tzuhsiung, Lin, Sean, Kulik, Heather J. · 2019 · Inorganic Chemistry
2. Separation of dynamic and nondynamic correlation
   Eloy Ramos‐Cordoba, Pedro Salvador, Eduard Matito · 2016 · Physical Chemistry Chemical Physics
3. A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians
   Haichen Li, Christopher R. Collins, Matteus Tanha, Geoffrey J. Gordon, David Yaron · 2018 · Journal of Chemical Theory and Computation
4. AFLOW-ML: A RESTful API for machine-learning predictions of materials properties
   Eric Gossett, Cormac Toher, Corey Oses, Olexandr Isayev, Fleur Legrain, Frisco Rose, Eva Zurek, Jesús Carrete, Natalio Mingo, Alexander Tropsha et al. · 2018 · Computational Materials Science
5. Computational Descriptors for Chelating P,P- and P,N-Donor Ligands 1
   Natalie Fey, Jeremy Noel Harvey, Guy C. Lloyd‐Jones, Paul M. Murray, A. Guy. Orpen, Robert B. Osborne, Mark Purdie · 2008 · Organometallics
6. A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes
   Phan, Hoa, Hrudka, Jeremy J., Igimbayeva, Dilyara, Lawson Daku, Latévi M., Shatruk, Michael · 2017 · Journal of the American Chemical Society
7. Molecular Mechanics for Coordination Complexes: The Impact of Adding d-Electron Stabilization Energies
   Veronica J. Burton, Robert James Deeth, Christopher M. Kemp, PhillipJ. Gilbert · 1995 · Journal of the American Chemical Society
8. Making Sense of the Shapes of Simple Metal Hydrides
   Clark R. Landis, Thomas Cleveland, Timothy K. Firman · 1995 · Journal of the American Chemical Society
9. Predictive modeling in homogeneous catalysis: a tutorial
   Ana G. Maldonado, Gadi Rothenberg · 2010 · Chemical Society Reviews
10. VALENCE BOND CONCEPTS APPLIED TO THE MOLECULAR MECHANICS DESCRIPTION OF MOLECULAR SHAPES. 3. APPLICATIONS TO TRANSITION METAL ALKYLS AND HYDRIDES
    C. Landis, T. Cleveland, T. Firman · 1998 · Journal of the American Chemical Society
11. Materials design by evolutionary optimization of functional groups in metal-organic frameworks
    Collins, Sean P., Daff, Thomas D., Piotrkowski, Sarah S., Woo, Tom K. · 2016 · Science Advances
12. Towards quantifying the role of exact exchange in predictions of transition metal complex properties
    Efthymios I. Ioannidis, Heather J. Kulik · 2015 · The Journal of Chemical Physics
13. Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach
    Colin A. Grambow, Yi‐Pei Li, William H. Green · 2019 · The Journal of Physical Chemistry A
14. Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods
    Hagen Neugebauer, Fabian Bohle, Markus Bursch, Andreas Hansen, Stefan Grimme · 2020 · The Journal of Physical Chemistry A
15. Mechanistic Investigations of the Pd(0)-Catalyzed Enantioselective 1,1-Diarylation of Benzyl Acrylates
    Manuel Orlandi, Margaret J. Hilton, Eiji Yamamoto, F. Dean Toste, Matthew S. Sigman · 2017 · Journal of the American Chemical Society
16. AMPL: A Data-Driven Modeling Pipeline for Drug Discovery
    Amanda Minnich, Kevin McLoughlin, Margaret J. Tse, Jason Deng, Andrew D. Weber, Neha Murad, Benjamin D. Madej, Bharath Ramsundar, Tom Rush, Stacie Calad-Thomson et al. · 2020 · Journal of Chemical Information and Modeling
17. Artificial neural network-aided design of a multi-component catalyst for methane oxidative coupling
    Kai Huang, Fengqiu Chen, De-Wei Lü · 2001 · Applied Catalysis A General
18. A Priori Assessment of the Stereoelectronic Profile of Phosphines and Phosphites
    Katharine D. Cooney, Thomas R. Cundari, Norris W. Hoffman, Karl A. Pittard, M. Danielle Temple, Yong Zhao · 2003 · Journal of the American Chemical Society
19. Nonadditive and additive ligand fields and spectrochemical series arising from ligand field parameterization schemes. Pyridine as a nonlinearly ligating .pi.-back-bonding ligand toward chromium(III)
    Joergen Glerup, O. Moensted, CLAUS ERIK SCHAEFFER · 1976 · Inorganic Chemistry
20. Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules
    Lan Cheng, Jürgen Gauß, Branko Ruščić, P. B. Armentrout, John F. Stanton · 2017 · Journal of Chemical Theory and Computation
21. Autonomous Molecular Design: Then and Now
    Dimitrov, Tanja, Kreisbeck, Christoph, Becker, Jill S., Aspuru-Guzik, Alán, Saikin, Semion K. · 2019 · ACS Applied Materials & Interfaces
22. Automated molecular mechanics parameterization with simultaneous utilization of experimental and quantum mechanical data
    Per‐Ola Norrby, Tommy Liljefors · 1998 · Journal of Computational Chemistry
23. Applications of the Cambridge Structural Database to molecular inorganic chemistry
    Orpen, A. Guy · 2002 · Acta Crystallographica Section B Structural Science
24. MSINDO parameterization for third‐row transition metals
    Thomas Bredow, Gerald Geudtner, Karl Jug · 2001 · Journal of Computational Chemistry
25. Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks
    Isidro Cortés‐Ciriano, Andreas Bender · 2018 · Journal of Chemical Information and Modeling
26. Metal-ligand bond lengths and strengths: are they correlated? A detailed CSD analysis
    Anders Nimmermark, Lars R. Öhrström, Jan Reedijk · 2013 · Zeitschrift für Kristallographie - Crystalline Materials
27. Prediction of Stereochemistry using Q2MM
    Eric Hansen, Anthony R. Rosales, Brandon M. Tutkowski, Per‐Ola Norrby, Olaf Wiest · 2016 · Accounts of Chemical Research
28. The Delicate Balance of Static and Dynamic Electron Correlation
    Christopher Johannes Stein, Vera von Burg, Markus Reiher · 2016 · Journal of Chemical Theory and Computation
29. Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)
    Jesús Jover, Natalie Fey, Jeremy Noel Harvey, Guy C. Lloyd‐Jones, A. Guy. Orpen, Gareth J. J. Owen‐Smith, Paul M. Murray, David R. J. Hose, Robert B. Osborne, Mark Purdie · 2012 · Organometallics
30. Design of stereoselective Ziegler–Natta propene polymerization catalysts
    Vincenzo Busico, Roberta Cipullo, Roberta Pellecchia, Sara Ronca, Giuseppina Roviello, Giovanni Talarico · 2006 · Proceedings of the National Academy of Sciences
31. Reversal of H2O and OH- Ligand Field Strength on the Magnetochemical Series Relative to the Spectrochemical Series. Novel 1-equiv Water Chemistry of Iron(III) Tetraphenylporphyrin Complexes
    Daniel R. Evans, Christopher A. Reed · 2000 · Journal of the American Chemical Society
32. Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes
    Thomas F. Hughes, Richard A. Friesner · 2010 · Journal of Chemical Theory and Computation
33. Spin Propensities of Octahedral Complexes From Density Functional Theory
    Sara R. Mortensen, Kasper P. Kepp · 2015 · The Journal of Physical Chemistry A
34. Catalyst design for methane oxidative coupling by using artificial neural network and hybrid genetic algorithm
    Kai Huang, Xiaoli Zhan, Fengqiu Chen, De-Wei Lü · 2002 · Chemical Engineering Science
35. Deriving force field parameters for coordination complexes
    Per‐Ola Norrby · 2001 · Coordination Chemistry Reviews
36. Autonomous intelligent agents for accelerated materials discovery
    Joseph H. Montoya, Kirsten T. Winther, Raul A. Flores, Thomas Bligaard, Jens S. Hummelshøj, Muratahan Aykol · 2020 · Chemical Science
37. Factors influencing Jahn-Teller distortions in six-coordinate copper(II) and low-spin nickel(II) complexes
    Robert James Deeth, Michael A. Hitchman · 1986 · Inorganic Chemistry
38. Evaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing Systems
    Dilek Coskun, Steven V. Jerome, Richard A. Friesner · 2016 · Journal of Chemical Theory and Computation
39. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties
    Pavlo O. Dral, Xin Mei Wu, Lasse Spörkel, Axel Koslowski, Walter Thiel · 2016 · Journal of Chemical Theory and Computation
40. Metal–ligand covalency enables room temperature molecular qubit candidates
    Majed S. Fataftah, Matthew D. Krzyaniak, Bess Vlaisavljevich, Michael R. Wasielewski, Joseph M. Zadrozny, Danna E. Freedman · 2019 · Chemical Science
41. Development of a Computer-Guided Workflow for Catalyst Optimization. Descriptor Validation, Subset Selection, and Training Set Analysis
    Henle, Jeremy J., Zahrt, Andrew F., Rose, Brennan T., Darrow, William T., Wang, Yang, Denmark, Scott E. · 2020 · Journal of the American Chemical Society
42. Microsecond freeze-hyperquenching: development of a new ultrafast micro-mixing and sampling technology and application to enzyme catalysis
    Alexey V. Cherepanov, Simon de Vries · 2004 · Biochimica et Biophysica Acta (BBA) - Bioenergetics
43. <i>ChemML</i> : A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data
    Haghighatlari, Mojtaba, Vishwakarma, Gaurav, Altarawy, Doaa, Subramanian, Ramachandran, Kota, Bhargava U., Sonpal, Aditya, Setlur, Srirangaraj, Hachmann, Johannes · 2020 · WIREs Computational Molecular Science
44. Solvation Effects on Transition Metal Hydricity
    Charlene Tsay, Brooke N. Livesay, Samantha Ruelas, Jenny Y. Yang · 2015 · Journal of the American Chemical Society
45. Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation
    Nandy, Aditya, Zhu, Jiazhou, Janet, Jon Paul, Duan, Chenru, Getman, Rachel B., Kulik, Heather J. · 2019 · ACS Catalysis
46. Spin-crossover in [Fe(3-bpp)2][BF4]2 in different solvents – A dramatic stabilisation of the low-spin state in water
    Simon A. Barrett, Colin A. Kilner, Malcolm A. Halcrow · 2011 · Dalton Transactions
47. An Evolutionary Algorithm for <i>de Novo</i> Optimization of Functional Transition Metal Compounds
    Chu, Yunhan, Heyndrickx, Wouter, Occhipinti, Giovanni, Jensen, Vidar R., Alsberg, Bjørn K. · 2012 · Journal of the American Chemical Society
48. A Mixed Quantum Chemistry/Machine Learning Approach for the Fast and Accurate Prediction of Biochemical Redox Potentials and Its Large-Scale Application to 315 000 Redox Reactions
    Adrián Jinich, Benjamín Sánchez-Lengeling, Haniu Ren, Rebecca Harman, Alán Aspuru‐Guzik · 2019 · ACS Central Science
49. Homogeneous and heterogeneous catalysis in industry
    Johannes G. de Vries, S. David Jackson · 2012 · Catalysis Science & Technology
50. HostDesigner: A Program for the de Novo Structure-Based Design of Molecular Receptors with Binding Sites that Complement Metal Ion Guests
    Benjamin P. Hay, Timothy K. Firman · 2002 · Inorganic Chemistry
51. Predicting and optimizing asymmetric catalyst performance using the principles of experimental design and steric parameters
    Kaid C. Harper, Matthew S. Sigman · 2011 · Proceedings of the National Academy of Sciences
52. Inorganic and bioinorganic molecular mechanics modeling—the problem of the force field parameterization
    Peter Comba · 2003 · Coordination Chemistry Reviews
53. A Generalized Picture of C–C Cross-Coupling
    Michael Busch, Matthew D. Wodrich, Clémence Corminbœuf · 2017 · ACS Catalysis
54. Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models
    Duan, Chenru, Janet, Jon Paul, Liu, Fang, Nandy, Aditya, Kulik, Heather J. · 2019 · Journal of Chemical Theory and Computation
55. AM1/d Parameters for Molybdenum
    Alexander A. Voityuk, Notker Rösch · 2000 · The Journal of Physical Chemistry A
56. An insight into fluorescent transition metal complexes
    Ying Ying Chia, Meng Guan Tay · 2014 · Dalton Transactions
57. Dynamics of Rhenium Photocatalysts Revealed through Ultrafast Multidimensional Spectroscopy
    Laura M. Kiefer, John T. King, Kevin J. Kubarych · 2015 · Accounts of Chemical Research
58. Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics
    Benedikt M. Flöser, Yang Guo, Christoph Riplinger, Felix Tuczek, Frank Neese · 2020 · Journal of Chemical Theory and Computation
59. Many-electron self-interaction and spin polarization errors in local hybrid density functionals
    Robin Haunschild, Thomas M. Henderson, Carlos A. Jiménez-Hoyos, Gustavo E. Scuseria · 2010 · The Journal of Chemical Physics
60. Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots
    Matthew D. Wodrich, Michael Busch, Clémence Corminbœuf · 2016 · Chemical Science
61. Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory
    Klaus A. Moltved, Kasper P. Kepp · 2018 · Journal of Chemical Theory and Computation
62. DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment
    Robert James Deeth, Natalie Fey, Benjamin J. Williams-Hubbard · 2004 · Journal of Computational Chemistry
63. Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry
    Marie L. Laury, Angela K. Wilson · 2013 · Journal of Chemical Theory and Computation
64. Systematic Error Estimation for Chemical Reaction Energies
    Gregor N. C. Simm, Markus Reiher · 2016 · Journal of Chemical Theory and Computation
65. Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization
    Doo‐Hyun Kwon, Jack T. Fuller, U.J. Kilgore, Orson L. Sydora, Steven M. Bischof, Daniel H. Ess · 2018 · ACS Catalysis
66. Transition metal oxalates as energy storage materials. A review
    J. Yeoh, Ceilidh F. Armer, A. Lowe · 2018 · Materials Today Energy
67. Experiment and Theory Reveal the Fundamental Difference between Two‐State and Single‐State Reactivity Patterns in Nonheme FeIVO versus RuIVO Oxidants
    Sunder N. Dhuri, Mi Sook Seo, Yong‐Min Lee, Hajime Hirao, Yong Wang, Wonwoo Nam, Sason S. Shaik · 2008 · Angewandte Chemie International Edition
68. On the relative magnitudes of cis and trans influences in metal complexes
    K.M. Anderson, A. Guy. Orpen · 2001 · Chemical Communications
69. Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions
    Taylor, Michael G., Yang, Tzuhsiung, Lin, Sean, Nandy, Aditya, Janet, Jon Paul, Duan, Chenru, Kulik, Heather J. · 2020 · The Journal of Physical Chemistry A
70. Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization
    Maley, Steven M., Kwon, Doo-Hyun, Rollins, Nick, Stanley, Johnathan C., Sydora, Orson L., Bischof, Steven M., Ess, Daniel H. · 2020 · Chemical Science
71. Molecular mechanics modeling of organic backbone of metal-free and coordinated ligands
    Johan E. Bol, Christian Buning, Peter Comba, Jan Reedijk, Marc Str�hle · 1998 · Journal of Computational Chemistry
72. One- and many-electron self-interaction error in local and global hybrid functionals
    Tobias Schmidt, Stephan Kümmel · 2016 · Physical review. B./Physical review. B
73. Delfos: deep learning model for prediction of solvation free energies in generic organic solvents
    Hyuntae Lim, YounJoon Jung · 2019 · Chemical Science
74. Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
    WooSeok Jeong, Samuel J. Stoneburner, Daniel S. King, Ruye Li, Andrew Walker, Roland H. Lindh, Laura Gagliardi · 2020 · Journal of Chemical Theory and Computation
75. Optimisation of olefin epoxidation catalysts with the application of high-throughput and genetic algorithms assisted by artificial neural networks (softcomputing techniques)
    Avelino Corma, Jose M. M. Serra, Pedro Serna, Soledad Valero, Estefanía Argente, Vicente J. Botti · 2004 · Journal of Catalysis
76. Metalloprotein Crystallography: More than a Structure
    Sarah Bowman, Jennifer Bridwell‐Rabb, Catherine Luschinsky Drennan · 2016 · Accounts of Chemical Research
77. A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water
    Lee‐Ping Wang, Troy Van Voorhis · 2012 · Journal of Chemical Theory and Computation
78. Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps
    Bhaskar Mondal, Frank Neese, Shengfa Ye · 2016 · Inorganic Chemistry
79. Describing strong correlation with fractional-spin correction in density functional theory
    Neil Qiang Su, Chen Li, Weitao Yang · 2018 · Proceedings of the National Academy of Sciences
80. Mechanistic Studies into the Oxidative Addition of Co(I) Complexes: Combining Electroanalytical Techniques with Parameterization
    Christopher Sandford, Lydia R. Fries, Tyler E. Ball, Shelley D. Minteer, Matthew S. Sigman · 2019 · Journal of the American Chemical Society
81. M olassembler : Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules
    Jan‐Grimo Sobez, Markus Reiher · 2020 · Journal of Chemical Information and Modeling
82. Structural Analysis of All the Nickel 14-Membered Tetraaza Macrocycles in the Cambridge Structural Database
    Maria A. Donnelly, Marc Zimmer · 1999 · Inorganic Chemistry
83. The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling
    María Besora, Ataualpa Albert Carmo Braga, Gregori Ujaque, Feliu Maseras, Agustı́ Lledós · 2010 · Theoretical Chemistry Accounts
84. Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes
    Gregor N. C. Simm, Markus Reiher · 2018 · Journal of Chemical Theory and Computation
85. Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods
    Sebastian Dohm, Markus Bursch, Andreas Hansen, Stefan Grimme · 2020 · Journal of Chemical Theory and Computation
86. An extensible and systematic force field, ESFF, for molecular modeling of organic, inorganic, and organometallic systems
    Shenghua Shi, Lisa Yan, Yang Yang, Jodi Fisher‐Shaulsky, Tom Thacher · 2003 · Journal of Computational Chemistry
87. Computational Studies of Chiral Catalysts: A Comparative Molecular Field Analysis of an Asymmetric Diels−Alder Reaction with Catalysts Containing Bisoxazoline or Phosphinooxazoline Ligands
    Kenny B. Lipkowitz, Meeta P. Pradhan · 2003 · The Journal of Organic Chemistry
88. Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
    Terry Z. H. Gani, Heather Janine Kulik · 2016 · Journal of Chemical Theory and Computation
89. A sobering assessment of small‐molecule force field methods for low energy conformer predictions
    Ilana Y. Kanal, John A. Keith, Geoffrey Hutchison · 2017 · International Journal of Quantum Chemistry
90. Machine Learning in Chemistry
    Jon Paul Janet, Heather J. Kulik · 2020 · ACS in focus
91. Quo Vadis semiempirical MO-theory?
    Timothy Clark · 2000 · Journal of Molecular Structure THEOCHEM
92. Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450
    Thomas F. Hughes, Richard A. Friesner · 2012 · Journal of Chemical Theory and Computation
93. Gaussian Process Regression for Transition State Search
    Alexander Denzel, Johannes Kästner · 2018 · Journal of Chemical Theory and Computation
94. The Directionality of d‐Orbitals and Molecular‐Mechanics Calculations of Octahedral Transition‐Metal Compounds
    Peter Comba, Marc Ströhle, Trevor W. Hambley · 1995 · Helvetica Chimica Acta
95. Optimizing core-shell nanoparticle catalysts with a genetic algorithm
    Nathan Froemming, Graeme Henkelman · 2009 · The Journal of Chemical Physics
96. In Silico Design in Homogeneous Catalysis Using Descriptor Modelling
    Enrico Burello, Gadi Rothenberg · 2006 · International Journal of Molecular Sciences
97. Combinatorial Explosion in Homogeneous Catalysis: Screening 60,000 Cross‐Coupling Reactions
    Burello, Enrico, Farrusseng, David, Rothenberg, Gadi · 2004 · Advanced Synthesis &amp; Catalysis
98. Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
    Tamara Husch, Leon Freitag, Markus Reiher · 2018 · Journal of Chemical Theory and Computation
99. Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation
    Tamara Husch, Alain C. Vaucher, Markus Reiher · 2018 · International Journal of Quantum Chemistry
100. DFT Study of the Systematic Variations in Metal−Ligand Bond Lengths of Coordination Complexes: the Crucial Role of the Condensed Phase
     Rosalie K. Hocking, Robert James Deeth, Trevor W. Hambley · 2007 · Inorganic Chemistry
101. A ligand knowledge base for carbenes (LKB-C): maps of ligand space
     Natalie Fey, M.F. Haddow, Jeremy Noel Harvey, Claire Louise McMullin, A. Guy. Orpen · 2009 · Dalton Transactions
102. Uncertainty Quantification Framework Applied to the Water–Gas Shift Reaction over Pt-Based Catalysts
     Eric A. Walker, Salai Cheettu Ammal, Gabriel Terejanu, Andreas Heyden · 2016 · The Journal of Physical Chemistry C
103. Constructing Bridges between Computational Tools in Heterogeneous and Homogeneous Catalysis
     Laura Falivene, Sergey M. Kozlov, Luigi Cavallo · 2018 · ACS Catalysis
104. Tuning the Electronic Structure of Fe(II) Polypyridines via Donor Atom and Ligand Scaffold Modifications: A Computational Study
     David N. Bowman, Alexey Bondarev, Sriparna Mukherjee, Elena Jakubı́ková · 2015 · Inorganic Chemistry
105. Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies
     Matthew D. Wodrich, Boodsarin Sawatlon, Ephrath Solel, Sebastian Kozuch, Clémence Corminbœuf · 2019 · ACS Catalysis
106. Symmetry-Based Design Strategy for Unprecedentedly Fast Decaying Thermally Activated Delayed Fluorescence (TADF). Application to Dinuclear Cu(I) Compounds
     Alexander Schinabeck, Jin Chen, Liju Kang, Teng Teng, Herbert H. H. Homeier, Alfiya F. Suleymanova, Marsel Z. Shafikov, Rongmin Yu, Can‐Zhong Lu, Hartmut Yersin · 2019 · Chemistry of Materials
107. Transition states from empirical force fields
     Frank Not Available, Per‐Ola Norrby · 2003 · Theoretical Chemistry Accounts
108. Influence of Electron Correlation on the Electronic Structure and Magnetism of Transition-Metal Phthalocyanines
     Iulia Emilia Brumboiu, Soumyajyoti Haldar, Johann Lüder, Olle Eriksson, Heike C. Herper, Barbara Brena, Biplab Sanyal · 2016 · Journal of Chemical Theory and Computation
109. Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Interatomic Distances
     Olli-Pekka Koistinen, Vilhjálmur Ásgeirsson, Aki Vehtari, Hannes Jónsson · 2019 · Journal of Chemical Theory and Computation
110. Kinetic Isotope Effects: Interpretation and Prediction Using Degrees of Rate Control
     Zhongtian Mao, Charles T. Campbell · 2020 · ACS Catalysis
111. Determination of Spin Inversion Probability, H-Tunneling Correction, and Regioselectivity in the Two-State Reactivity of Nonheme Iron(IV)-Oxo Complexes
     Yoon Hye Kwon, Binh Khanh Mai, Yong‐Min Lee, Sunder N. Dhuri, Debasish Mandal, Kyung‐Bin Cho, Yongho Kim, Sason S. Shaik, Wonwoo Nam · 2015 · The Journal of Physical Chemistry Letters
112. Impact of the Kohn–Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes
     Thomas J. Duignan, Jochen Autschbach · 2016 · Journal of Chemical Theory and Computation
113. Text Mining Metal–Organic Framework Papers
     Park, Sanghoon, Kim, Baekjun, Choi, Sihoon, Boyd, Peter G., Smit, Berend, Kim, Jihan · 2018 · Journal of Chemical Information and Modeling
114. tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics
     Aurelio Rodrı́guez, Roberto Rodríguez‐Fernández, Saulo A. Vázquez, George L. Barnes, James J. P. Stewart, Emilio Martı́nez-Núñez · 2018 · Journal of Computational Chemistry
115. Semi-empirical calculation method for transition metals
     George D. Blyholder, John D. Head, Fernando Ruette · 1982 · Theoretical Chemistry Accounts
116. 3D-QSAR as a Tool for Understanding and Improving Single-Site Polymerization Catalysts. A Review
     Víctor L. Cruz, Sonia Martínez, Javier Ramos, Javier Martínez‐Salazar · 2014 · Organometallics
117. Prediction and interpretation of electronic spectra of transition metal complexes via the combination of molecular mechanics and angular overlap model calculations
     Paul V. Bernhardt, Peter Comba · 1993 · Inorganic Chemistry
118. Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach
     Xiancheng Zeng, Hao Hu, Xiangqian Hu, Aron J. Cohen, Weitao Yang · 2008 · The Journal of Chemical Physics
119. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA‐LF
     Jean‐Philip Piquemal, Benjamin J. Williams-Hubbard, Natalie Fey, Robert James Deeth, Nohad Gresh, CLAUDE GIESSNER‐PRETTRE · 2003 · Journal of Computational Chemistry
120. In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks
     Yi Wang Bao, Richard Luis Martin, Cory M. Simon, Maciej Harańczyk, Berend Smit, Michael W. Deem · 2014 · The Journal of Physical Chemistry C
121. Response to Comment on “Predicting reaction performance in C–N cross-coupling using machine learning”
     Jesús G. Estrada, Derek T. Ahneman, Robert P. Sheridan, Spencer D. Dreher, Abigail G. Doyle · 2018 · Science
122. Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes
     Milica Feldt, Quan Manh Phung, Kristine Pierloot, Ricardo A. Mata, Jeremy Noel Harvey · 2019 · Journal of Chemical Theory and Computation
123. Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage
     Cordova, Manuel, Wodrich, Matthew D., Meyer, Benjamin, Sawatlon, Boodsarin, Corminboeuf, Clémence · 2020 · ACS Catalysis
124. Isolation and characterization of reactive intermediates and active catalysts in homogeneous catalysis
     Paul G. Gassman, David W. Macomber, Stephen M. Willging · 1985 · Journal of the American Chemical Society
125. Modeling of the Redox Properties of (Hexaamine)cobalt(III/II) Couples
     Peter Comba, Achim F. Sickmüller · 1997 · Inorganic Chemistry
126. Structure−Activity Relationship Study of the Metallocene Catalyst Activity in Ethylene Polymerization
     Víctor L. Cruz, Javier Ramos, Sonia Martínez, Antonio Muñoz‐Escalona, Javier Martínez‐Salazar · 2005 · Organometallics
127. Extension of SINDO1 to transition metal compounds
     Jian Li, Paulo Corrêa de Mello, Karl Jug · 1992 · Journal of Computational Chemistry
128. Machine Learning Approach for Prediction of Reaction Yield with Simulated Catalyst Parameters
     Yada, Akira, Nagata, Kenji, Ando, Yasunobu, Matsumura, Tarojiro, Ichinoseki, Sakina, Sato, Kazuhiko · 2018 · Chemistry Letters
129. Steric contributions to the thermodynamics of electron transfer in cobalt(III) hexaamine complexes
     Trevor W. Hambley · 1988 · Inorganic Chemistry
130. Beyond the BET Analysis: The Surface Area Prediction of Nanoporous Materials Using a Machine Learning Method
     Archit Datar, Yongchul G. Chung, Li‐Chiang Lin · 2020 · The Journal of Physical Chemistry Letters
131. The Computational Road to Better Catalysts
     Jesús Jover, Natalie Fey · 2014 · Chemistry - An Asian Journal
132. Molecular Mechanics and the Jahn-Teller Effect
     Peter Comba, Marc Zimmer · 1994 · Inorganic Chemistry
133. A localized orbital analysis of the thermochemical errors in hybrid density functional theory: Achieving chemical accuracy via a simple empirical correction scheme
     Richard A. Friesner, Eric H. Knoll, Yixiang Cao · 2006 · The Journal of Chemical Physics
134. Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals
     Heather Janine Kulik, Nicola Marzari · 2011 · The Journal of Chemical Physics
135. Database Analysis of Transition Metal Carbonyl Bond Lengths: Insight into the Periodicity of π Back-Bonding, σ Donation, and the Factors Affecting the Electronic Structure of the TM−C⋮O Moiety
     Rosalie K. Hocking, Trevor W. Hambley · 2007 · Organometallics
136. Carboxylation of Arene CH Bonds with CO2: A DFT‐Based Approach to Catalyst Design
     Andreas Uhe, Markus Hölscher, Walter Leitner · 2011 · Chemistry - A European Journal
137. Local Descriptors of Dynamic and Nondynamic Correlation
     Eloy Ramos‐Cordoba, Eduard Matito · 2017 · Journal of Chemical Theory and Computation
138. Design and Assembly of Virtual Homogeneous Catalyst Libraries –Towards <i>in silico</i> Catalyst Optimisation
     Hageman, Jos A., Westerhuis, Johan A., Frühauf, Hans‐Werner, Rothenberg, Gadi · 2006 · Advanced Synthesis &amp; Catalysis
139. Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
     Manoj K. Kesharwani, Nitai Sylvetsky, Andreas Köhn, David P. Tew, Jan M. L. Martin · 2018 · The Journal of Chemical Physics
140. Automatic QSAR modeling of ADME properties: blood–brain barrier penetration and aqueous solubility
     Olga Obrezanova, Joelle M. R. Gola, Edmund J. Champness, Matthew Segall · 2008 · Journal of Computer-Aided Molecular Design
141. Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering
     Efthymios I. Ioannidis, Heather Janine Kulik · 2017 · The Journal of Physical Chemistry A
142. Intelligent Selection of Metal–Organic Framework Arrays for Methane Sensing via Genetic Algorithms
     Jenna A. Gustafson, Christopher E. Wilmer · 2019 · ACS Sensors
143. Global and local curvature in density functional theory
     Qing Xiang Zhao, Efthymios I. Ioannidis, Heather Janine Kulik · 2016 · The Journal of Chemical Physics
144. A retrospective on the automation of laboratory synthetic chemistry
     Jonathan S. Lindsey · 1992 · Chemometrics and Intelligent Laboratory Systems
145. Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening
     Liu, Fang, Duan, Chenru, Kulik, Heather J. · 2020 · The Journal of Physical Chemistry Letters
146. Stereocartography: A Computational Mapping Technique That Can Locate Regions of Maximum Stereoinduction around Chiral Catalysts
     Kenny B. Lipkowitz, Cedric D'Hue, Taka Sakamoto, Jonathan N. Stack · 2002 · Journal of the American Chemical Society
147. Computational Discovery of Stable Transition-Metal Vinylidene Complexes
     Oliver J. S. Pickup, Iman Khazal, Elizabeth J. Smith, Adrian Charles Whitwood, Jason M. Lynam, Keshan Bolaky, Timothy C. King, Benjamin W. Rawe, Natalie Fey · 2014 · Organometallics
148. Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design
     Janet, Jon Paul, Gani, Terry Z. H., Steeves, Adam H., Ioannidis, Efthymios I., Kulik, Heather J. · 2017 · Industrial &amp; Engineering Chemistry Research
149. Practical Density Functionals beyond the Overdelocalization–Underbinding Zero-Sum Game
     Benjamin G. Janesko, Emil I. Proynov, Jing Kong, Giovanni Scalmani, Michael J. Frisch · 2017 · The Journal of Physical Chemistry Letters
150. Computationally Guided Catalyst Design in the Type I Dynamic Kinetic Asymmetric Pauson–Khand Reaction of Allenyl Acetates
     Lauren C. Burrows, Luke T. Jesikiewicz, Gang Lü, Steven J. Geib, Peng Liu, Kay M. Brummond · 2017 · Journal of the American Chemical Society
151. Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery
     Chenru Duan, Fang Liu, Aditya Nandy, Heather J. Kulik · 2021 · The Journal of Physical Chemistry Letters
152. Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study
     Peilin Liao, Rachel B. Getman, Randall Q. Snurr · 2017 · ACS Applied Materials & Interfaces
153. Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional
     Iulia Emilia Brumboiu, Georgia Prokopiou, Leeor Kronik, Barbara Brena · 2017 · The Journal of Chemical Physics
154. Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis
     Fang Liu, Tzuhsiung Yang, Jing Yang, Eve Yuanwei Xu, Akash Bajaj, Heather J. Kulik · 2019 · Frontiers in Chemistry
155. Continuous Symmetry Analysis of Tetrahedral/Planar Distortions. Copper Chlorides and Other AB4 Species
     Shahar Keinan, David Avnir · 2000 · Inorganic Chemistry
156. Robust Fuzzy Principal Component Analysis (FPCA). A Comparative Study Concerning Interaction of Carbon−Hydrogen Bonds with Molybdenum−Oxo Bonds
     Cundari, Thomas R., Sârbu, Costel, Pop, Horia F. · 2002 · Journal of Chemical Information and Computer Sciences
157. Data-Driven Acceleration of the Coupled-Cluster Singles and Doubles Iterative Solver
     Jacob Townsend, Konstantinos D. Vogiatzis · 2019 · The Journal of Physical Chemistry Letters
158. Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimization
     Zachary del Rosario, Matthias Rupp, Yoolhee Kim, Erin Antono, Julia Ling · 2020 · The Journal of Chemical Physics
159. Efficient Z-Selective Olefin-Acrylamide Cross-Metathesis Enabled by Sterically Demanding Cyclometalated Ruthenium Catalysts
     Yan Xu, Jonathan J. Wong, Adrian E. Samkian, Jeong Hoon Ko, Shuming Chen, Kendall N. Houk, Robert Howard Grubbs · 2020 · Journal of the American Chemical Society
160. Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
     Akash Bajaj, Jon Paul Janet, Heather Janine Kulik · 2017 · The Journal of Chemical Physics
161. Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning
     Samuel T. Hutchinson, Rika Kobayashi · 2019 · Journal of Chemical Information and Modeling
162. Scaling Relations in Homogeneous Catalysis: Analyzing the Buchwald–Hartwig Amination Reaction
     Megha Anand, Jens K. Nørskov · 2019 · ACS Catalysis
163. New Quantum Mechanics-Based Three-Dimensional Molecular Descriptors for Use in QSSR Approaches: Application to Asymmetric Catalysis
     Manuel Urbano‐Cuadrado, Jorge Juan Carbó, Ana G. Maldonado, Carles Bó · 2007 · Journal of Chemical Information and Modeling
164. Optimization of Cu oxide catalysts for methanol synthesis by combinatorial tools using 96 well microplates, artificial neural network and genetic algorithm
     Watanabe, Yuhsuke, Umegaki, Tetsuo, Hashimoto, Masahiko, Omata, Kohji, Yamada, Muneyoshi · 2004 · Catalysis Today
165. Structural Measure of Metal−Ligand Covalency from the Bonding in Carboxylate Ligands
     Rosalie K. Hocking, Trevor W. Hambley · 2003 · Inorganic Chemistry
166. Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy
     Yury V. Minenkov, Dmitry I. Sharapa, Luigi Cavallo · 2018 · Journal of Chemical Theory and Computation
167. DFT and QSAR Studies of Ethylene Polymerization by Zirconocene Catalysts
     Riffat Parveen, Thomas R. Cundari, Jarod M. Younker, George Rodríguez, Laughlin G. McCullough · 2019 · ACS Catalysis
168. Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states
     Tamara Husch, Jiace Sun, Lixue Cheng, Sebastian J. R. Lee, Thomas F. Miller · 2021 · The Journal of Chemical Physics
169. Cyclometalated Z-Selective Ruthenium Metathesis Catalysts with Modified N-Chelating Groups
     Myles B. Herbert, Benjamin A. Suslick, Peng Liu, Lufeng Zou, Peter K. Dornan, Kendall N. Houk, Robert Howard Grubbs · 2015 · Organometallics
170. Theory-assisted development of a robust and Z-selective olefin metathesis catalyst
     Giovanni Occhipinti, Vitali Koudriavtsev, Karl Wilhelm Törnroos, Vidar Remi Jensen · 2014 · Dalton Transactions
171. Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts
     Aditya Nandy, Heather J. Kulik · 2020 · ACS Catalysis
172. Topological Mapping of Bidentate Ligands: A Fast Approach for Screening Homogeneous Catalysts
     Burello, Enrico, Rothenberg, Gadi · 2005 · Advanced Synthesis &amp; Catalysis
173. Automated Design of Realistic Organometallic Molecules from Fragments
     Marco Foscato, Giovanni Occhipinti, Vishwesh Venkatraman, Bjørn Kåre Alsberg, Vidar Remi Jensen · 2014 · Journal of Chemical Information and Modeling
174. Mononuclear FeII Single-Molecule Magnets: A Theoretical Approach
     E. Cremades, Eliseo Ruíz · 2011 · Inorganic Chemistry
175. Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium‐Catalyzed Asymmetric Hydrogenation
     Yanfei Guan, Steven E. Wheeler · 2017 · Angewandte Chemie International Edition
176. Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics
     Terry Z. H. Gani, Heather J. Kulik · 2017 · Journal of Chemical Theory and Computation
177. Thermochromic sensor design based on Fe(II) spin crossover/polymers hybrid materials and artificial neural networks as a tool in modelling
     Manuel Pegalájar Cuéllar, Alejandro Lapresta-Fernández, Juan Manuel Herrera, Alfonso Salinas‐Castillo, M.C. Pegalajar, Silvia Titos‐Padilla, Enrique Colacio, Luis Fermín Capitán-Vallvey · 2014 · Sensors and Actuators B Chemical
178. Density functional localized orbital corrections for transition metals
     David Rinaldo, Li Tian, Jeremy Noel Harvey, Richard A. Friesner · 2008 · The Journal of Chemical Physics
179. Machine-learning models for combinatorial catalyst discovery
     Landrum, Gregory A, Penzotti, Julie E, Putta, Santosh · 2005 · Measurement Science and Technology
180. Structure and Relative Spin-State Energetics of [Fe(H 2 O) 6 ] 3+ : A Comparison of UHF, Møller−Plesset, Nonlocal DFT, and Semiempircal INDO/S Calculations
     Dan L. Harris, Gilda Harris Loew, Andrew Komornicki · 1997 · The Journal of Physical Chemistry A
181. Semiempirical local spin: Theory and implementation of the ZILSH method for predicting Heisenberg exchange constants of polynuclear transition metal complexes
     Ted A. O’Brien, Ernest R. Davidson · 2003 · International Journal of Quantum Chemistry
182. Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes*
     Artur S. Galstyan, Ernst‐Walter Knapp · 2008 · Journal of Computational Chemistry
183. GPTune
     Yang Liu, Wissam M. Sid-Lakhdar, Osni Marques, Xinran Zhu, Chang Meng, James Weldon Demmel, Xiaoye Sherry Li · 2021 · ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming
184. A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications
     Toru Matsui, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsutaka Okumura · 2013 · Journal of Chemical Theory and Computation
185. Spin-State Tuning at Pseudo-tetrahedral d6 Ions: Spin Crossover in [BP3]FeII–X Complexes
     Sidney E. Creutz, Jonas C. Peters · 2016 · Inorganic Chemistry
186. Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Water Adsorption
     C. Huy Pham, Jordi Cirera, Francesco Paesani · 2016 · Journal of the American Chemical Society
187. Making machine learning a useful tool in the accelerated discovery of transition metal complexes
     Heather J. Kulik · 2019 · Wiley Interdisciplinary Reviews Computational Molecular Science
188. Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics
     Chenru Duan, Fang Liu, Aditya Nandy, Heather J. Kulik · 2020 · Journal of Chemical Theory and Computation
189. Computational Investigation and Design of Cobalt Aqua Complexes for Homogeneous Water Oxidation
     Mauro Schilling, Greta Ricarda Patzke, Jürg Hutter, Sandra Luber · 2016 · The Journal of Physical Chemistry C
190. Rhodium Rainbow: A Colorful Laboratory Experiment Highlighting Ligand Field Effects of Dirhodium Tetraacetate
     Evan Warzecha, Timothy C. Berto, C.C. Wilkinson, John F. Berry · 2019 · Journal of Chemical Education
191. Machine Learning Configuration Interaction for ab Initio Potential Energy Curves
     J. P. Coe · 2019 · Journal of Chemical Theory and Computation
192. Selectivity in asymmetric synthesis from QM-guided molecular mechanics
     Per‐Ola Norrby · 2000 · Journal of Molecular Structure THEOCHEM
193. Lattice-Solvent Effects in the Spin-Crossover of an Fe(II)-Based Material. The Key Role of Intermolecular Interactions between Solvent Molecules
     Maria Fumanal, Fernando Jiménez‐Grávalos, Jordi Ribas‐Ariño, Sergi Vela · 2017 · Inorganic Chemistry
194. DENOPTIM: Software for Computational <i>de Novo</i> Design of Organic and Inorganic Molecules
     Foscato, Marco, Venkatraman, Vishwesh, Jensen, Vidar R. · 2019 · Journal of Chemical Information and Modeling
195. Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels
     Eckhoff, Marco, Lausch, Knut Nikolas, Blöchl, Peter E., Behler, Jörg · 2020 · The Journal of Chemical Physics
196. Enumeration of <i>de novo</i> inorganic complexes for chemical discovery and machine learning
     Gugler, Stefan, Janet, Jon Paul, Kulik, Heather J. · 2020 · Molecular Systems Design &amp; Engineering
197. Machine learning the computational cost of quantum chemistry
     Stefan Heinen, Max Schwilk, Guido Falk von Rudorff, O. Anatole von Lilienfeld · 2020 · Machine Learning Science and Technology
198. Improved Chemical Prediction from Scarce Data Sets via Latent Space Enrichment
     Iovanac, Nicolae C., Savoie, Brett M. · 2019 · The Journal of Physical Chemistry A
199. Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics
     Aditya Nandy, Daniel B. K. Chu, Daniel R. Harper, Chenru Duan, Naveen Arunachalam, Yael Cytter, Heather J. Kulik · 2020 · Physical Chemistry Chemical Physics
200. A genetic algorithm based inverse band structure method for semiconductor alloys
     Kwiseon Kim, Peter A Graf, Wesley B. Jones · 2005 · Journal of Computational Physics