Applications of the Cambridge Structural Database to molecular inorganic chemistry

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

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General definition of ring puckering coordinates

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Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

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Steric effects of phosphorus ligands in organometallic chemistry and homogeneous catalysis

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Strong Closed-Shell Interactions in Inorganic Chemistry

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Conformational analysis of the sugar ring in nucleosides and nucleotides. New description using the concept of pseudorotation

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From crystal statics to chemical dynamics

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Calcium Ion Coordination: A Comparison with That of Beryllium, Magnesium, and Zinc

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Study of the N−H···H−B Dihydrogen Bond Including the Crystal Structure of BH 3 NH 3 by Neutron Diffraction

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X‐Ray Analysis and the Structure of Organic Molecules

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Structural Modeling and Magneto−Structural Correlations for Hydroxo-Bridged Copper(II) Binuclear Complexes

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IsoStar: A library of information about nonbonded interactions

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Introduction to stereochemistry

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Hydrogen Bonding in Organometallic Crystals. 6. X−H---M Hydrogen Bonds and M---(H−X) Pseudo-Agostic Bonds

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Hydrogen Bonding in Organometallic Crystals. 2. C-H.cntdot. .cntdot. .cntdot.O Hydrogen Bonds in Bridged and Terminal First-Row Metal Carbonyls

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Hydration of Zinc Ions: A Comparison with Magnesium and Beryllium Ions

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Going for gold

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Structural analysis of the semibridging carbonyl

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Bond Valence Sums in Coordination Chemistry. A Simple Method for Calculating the Oxidation State of Cobalt in Complexes Containing Only Co−O Bonds

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Structural Systematics. 6. 1 Apparent Flexibility of Metal Complexes in Crystals

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Secondary bonding as a potential design element for crystal engineering

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Molecular Mechanics for Coordination Complexes: The Impact of Adding d-Electron Stabilization Energies

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Comparison of conformer distributions in the crystalline state with conformational energies calculated by ab initio techniques

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Metal−Ligand Bond Distances in First-Row Transition Metal Coordination Compounds: Coordination Number, Oxidation State, and Specific Ligand Effects

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Fluoride ligands exhibit marked departures from the hydrogen bond acceptor behavior of their heavier halogen congeners

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Axial Bonding Capabilities of Square Planar d 8 -ML 4 Complexes. Theoretical Study and Structural Correlations

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Structural Analysis of All the Nickel 14-Membered Tetraaza Macrocycles in the Cambridge Structural Database

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Bond Valence Sums in Coordination Chemistry Using Oxidation State Independent R0 Values. A Simple Method for Calculating the Oxidation State of Manganese in Complexes Containing Only Mn−O Bonds

Palenik, G. J. (1997) · Inorganic Chemistry · doi:10.1021/ic9705554 · Cited by 74 · see citing works

Hydrogen Bonding in Organometallic Crystals. 3.1Transition-Metal Complexes Containing Amido Groups

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Continuous Symmetry Analysis of Tetrahedral/Planar Distortions. Copper Chlorides and Other AB4 Species

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Bond Valence Sums in Coordination Chemistry. Sodium−Oxygen Complexes

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Bond Valence Sums in Coordination Chemistry. Calculation of the Oxidation State of Chromium in Complexes Containing Only Cr−O Bonds and a Redetermination of the Crystal Structure of Potassium Tetra(peroxo)chromate(V)

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Enantioselective catalysis

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Structural and Theoretical Analysis of M−H- - -H−M and M−H- - -H−C Intermolecular Interactions

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Pyramidality and metal-metal multiple bonding: structural correlations and theoretical study

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PM3(tm) parameterization using genetic algorithms

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Molecular mechanics, data and conformational analysis of first-row transition metal complexes in the Cambridge Structural Database

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Structure Correlation and Chemistry

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Cation control on the crystal organization of hexanuclear carbonyl cluster anions

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Multiple phenyl interactions. Part 1: relative frequencies of six-fold phenyl embraces (6PE) in crystalline compounds containing the fragment XPh3 (X=any tetrahedral atom)

Steiner, T. (2000) · New Journal of Chemistry · doi:10.1039/a909054a · Cited by 34 · see citing works

Conformation of <i>tripod</i> Metal Templates in CH₃C(CH₂PPh₂)₃ML_<i>n</i> (<i>n</i> = 2, 3): Neural Networks in Conformational Analysis

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Through-Ring Bonding in Edge Sharing Dimers of Octahedral Complexes

Palacios, A. A., Aullón, G., Alemany, P., et al. (2000) · Inorganic Chemistry · doi:10.1021/ic000017i · Cited by 32 · see citing works

Cone angle radial profiles

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From Alkynols to Alkynol Complexes. A Molecular Assembly Study

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Synthesis and properties of new tris(cyanoethyl)phosphine complexes of platinum (0,II), palladium (0,II), iridium (I) and rhodium (I).

Orpen, A. G., Pringle, P. G., Smith, M. B., et al. (1998) · Journal of Organometallic Chemistry · doi:10.1016/s0022-328x(97)00541-x · Cited by 29 · see citing works

An intramolecular N_H⋯Co hydrogen bond and a structure correlation study of the pathway for protonation of the Co(CO)3L− anion (L=CO, PR3)

Brammer, L. (2000) · Journal of Organometallic Chemistry · doi:10.1016/s0022-328x(00)00377-6 · Cited by 29 · see citing works

Database Mining Using Soft Computing Techniques. An Integrated Neural Network−Fuzzy Logic−Genetic Algorithm Approach

Cundari, T. R., & Russo, M. (2001) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci0000068 · Cited by 28 · see citing works

Pyramidality effect on rhodium(II)-Rh(II) single bonds

Aullón, G., & Álvarez, S. (1993) · Inorganic Chemistry · doi:10.1021/ic00069a028 · Cited by 25 · see citing works

The Central Bond Length in 1,2-Diarylethanes

Kahr, B. E., Mitchell, C. A., Chance, J. M., et al. (1995) · Journal of the American Chemical Society · doi:10.1021/ja00121a006 · Cited by 25 · see citing works

Bond valence sums in coordination chemistry. Sn(II), Sn(III), and Sn(IV) complexes containing SnS and/or SnN bonds

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Cis--Trans Influences in Pt Complexes. Crystal Structures of cis-[PtCl2(1,4-thioxane)2] and trans-[PtCl2(1,4-thioxane)2].

Bugarčić, Ž. D., Lövqvist, K., Oskarsson, Å., et al. (1993) · Acta chemica Scandinavica/Acta chemica Scandinavica. B, Organic chemistry and biochemistry/Acta chemica Scandinavica. A, Physical and inorganic chemistry/Acta chemica Scandinavica. Series B. Organic chemistry and biochemistry/Acta chemica Scandinavica. Series A, Physical and inorganic chemistry · doi:10.3891/acta.chem.scand.47-0554 · Cited by 21 · see citing works

Molecular dynamics of 18‐crown‐6 complexes with alkali–metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database

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The Apparent Flexibility of Bonds in Paddlewheel-Type Compounds

Cotton, F. A., & Yokochi, A. (1997) · Inorganic Chemistry · doi:10.1021/ic961505m · Cited by 19 · see citing works

Ni(CO)4 and Fe(CO)5. A Study of Molecular Recognition and Crystal Construction

Braga, D., Grepioni, F., & Orpen, A. G. (1994) · Organometallics · doi:10.1021/om00021a030 · Cited by 18 · see citing works

Crystal supramolecularity: multiple phenyl embraces formed by [AsPh4]+ cations

Lewis, G. R., & DANCE, I. G. (2000) · Inorganica Chimica Acta · doi:10.1016/s0020-1693(00)00164-x · Cited by 17 · see citing works

High symmetry crystal supramolecularity: –XPh3 molecules in cubic latticesElectronic supplementary information (ESI) available: additional figures (Fig. S1–3) described in the text. See http://www.rsc.org/suppdata/nj/b1/b104324m/

DANCE, I. G., & Scudder, M. L. (2001) · New Journal of Chemistry · doi:10.1039/b104324m · Cited by 16 · see citing works

Structural Correlations and Conformational Preference in Edge-Sharing Binuclear d8 Complexes with XR2 Bridges. A Theoretical Study

Aullón, G., Lledós, A., & Álvarez, S. (2000) · Inorganic Chemistry · doi:10.1021/ic991268y · Cited by 16 · see citing works

M2L6 Complexes with Triple Mo−Mo and W−W Bonds: Molecular Topology and Inverted Pyramidality Effect

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Is the “Unusual” Three-Center D−H---A−M Hydrogen Bond Really Unusual?

Dadon, H., & Bernstein, J. (1997) · Inorganic Chemistry · doi:10.1021/ic961508z · Cited by 15 · see citing works

Conformational Analysis of the Nonplanar Deformations of Cobalt Porphyrin Complexes in the Cambridge Structural Database

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Bestimmung von Reaktionswegen pentakoordinierter Metallkomplexe mit der Strukturkorrelationsmethode

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Principal component analysis of the structures of the 1,2-diaminobenzene derivatives chelated to metal ions: correlation between structural parameters and redox behavior

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Untitled work

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

Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358 · see citing works

Machine Learning for the Discovery, Design, and Engineering of Materials.

Duan, C., Nandy, A., & Kulik, H. J. (2022) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-092320-120230 · Cited by 69 · see citing works

Spatial transferability of travel forecasting models: a review and synthesis

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Challenges and opportunities for transferability

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Is transferability an issue

Mandrik, O. (2015)

The modern law of assignment: public policy and contractual restrictions on transferability: public policy and contractual restrictions on transferability

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Normal coordinate analyses of the neutral CO3 and SO4 molecules

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