Assessment of density functionals and paucity of non-covalent interactions in aminoylyne complexes of molybdenum and tungsten [(η5-C5H5)(CO)2MEN(SiMe3)(R)] (E = Si, Ge, Sn, Pb): a dispersion-corrected DFT study

Silicon-Oxygen Double Bonds: A Stable Silanone with a Trigonal-Planar Coordinated Silicon Center

(2013) Alexander C. Filippou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Rhenium-Germanium Triple Bonds: Syntheses and Reactions of the Germylidyne Complexesmer-[X2(PMe3)3ReGeR] (X=Cl, I, H; R=m-terphenyl)

(2013) Alexander C. Filippou et al.   CHEMISTRY-A EUROPEAN JOURNAL

Manganese–Tin Triple Bonds: A New Synthetic Route to the Manganese Stannylidyne Complex Cation trans-[H(dmpe)2Mn≡Sn(C6H3-2,6-Mes2)]+ (dmpe = Me2PCH2CH2PMe2, Mes = 2,4,6-Trimethylphenyl)

(2013) Alexander C. Filippou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Osmium–Silicon Triple Bond: Synthesis, Characterization, and Reactivity of an Osmium Silylyne Complex

(2013) Paul G. Hayes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nature of M–Ge Bonds in the Metallogermylene Complexes of Chromium, Molybdenum, and Tungsten [(η5-C5H5)(CO)3M{GeN(SiMe3)R}] and [(η5-C5H5)(CO)3M{GeN(Ph)R}] (R = Ph, Mesityl (Mes)): A Theoretical Study

(2013) Krishna K. Pandey et al.   ORGANOMETALLICS

Formation of a Germylyne Complex: Dehydrogenation of a Hydrido(hydrogermylene)tungsten Complex with Mesityl Isocyanate

(2012) Hisako Hashimoto et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

What is the best bonding model of the (σ-H-BR) species bound to a transition metal? Bonding analysis in complexes [(H)2Cl(PMe3)2M(σ-H-BR)] (M = Fe, Ru, Os)

(2012) Krishna K. Pandey   DALTON TRANSACTIONS

On the incidence of non-covalent intramolecular interligand interactions on the conformation of carbene complexes: a case study

(2012) Noël Lugan et al.   DALTON TRANSACTIONS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical investigation of M≡E bonds in transition metal–ylidyne complexes trans-[H(PMe3)4M≡ER] (M = Mo, W; E = Si, Ge, Sn, Pb; R = Mes, Xylyl)

(2012) Krishna K. Pandey et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Utilizing Steric Bulk to Stabilize Molybdenum Aminogermylyne and Aminogermylene Complexes

(2012) Jamie Hicks et al.   ORGANOMETALLICS

Theoretical investigation of triple bond in molybdenum complexes trans-[X(PMe3)4MoE(Mes)] (X=F, Cl, Br, I; E=Si, Ge, Sn, Pb): A DFT study

(2012) Krishna K. Pandey et al.   POLYHEDRON

Open-Shell Complexes Containing Metal-Germanium Triple Bonds

(2011) Alexander C. Filippou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Do ν(CO) Stretching Frequencies in Metal Carbonyl Complexes Unequivocally Correlate with the Intrinsic Electron-Donicity of Ancillary Ligands?

(2011) Dmitry A. Valyaev et al.   CHEMISTRY-A EUROPEAN JOURNAL

Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?

(2011) Ulf Ryde et al.   DALTON TRANSACTIONS

Structure and Bonding Energy Analysis of Cationic Metal–Ylyne Complexes of Molybdenum and Tungsten, [(MeCN)(PMe3)4M≡EMes]+(M = Mo, W; E = Si, Ge, Sn, Pb): A Theoretical Study

(2011) Krishna K. Pandey et al.   INORGANIC CHEMISTRY

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

(2011) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Energy decomposition analysis

(2011) Moritz von Hopffgarten et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Natural bond orbital methods

(2011) Eric D. Glendening et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Metal-Silicon Triple Bonds: Nucleophilic Addition and Redox Reactions of the Silylidyne Complex [Cp(CO)2MoSi-R]

(2010) Alexander C. Filippou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Metal-Silicon Triple Bonds: The Molybdenum Silylidyne Complex [Cp(CO)2Mo≡Si-R]

(2010) Alexander C. Filippou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

Structure and Bonding Energy Analysis of M−Ga Bonds in Dihalogallyl Complexestrans-[X(PMe3)2M(GaX2)] (M = Ni, Pd, Pt; X = Cl, Br, I)

(2010) Krishna K. Pandey et al.   INORGANIC CHEMISTRY

Frontiers in electronic structure theory

(2010) C. David Sherrill   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

A high performance grid-based algorithm for computing QTAIM properties

(2009) Juan I. Rodríguez et al.   CHEMICAL PHYSICS LETTERS

Molecular Double-Bond Covalent Radii for Elements Li–E112

(2009) Pekka Pyykkö et al.   CHEMISTRY-A EUROPEAN JOURNAL

Linear MEMe Versus Bent MEMe: Bonding Analysis in Heavier Metal-ylidyne Complexes [(Cp)(CO)2MEMe] and Metallo-ylidenes [(Cp)(CO)3M−EMe] (M = Cr, Mo, W; E = Si, Ge, Sn, Pb)

(2009) Krishna K. Pandey et al.   INORGANIC CHEMISTRY

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Tungsten‐Mediated Activation of a PbIIN bond: A New Route to Tungsten–Lead Triple Bonds

(2008) Alexander C. Filippou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bond Multiplicity in Transition-Metal Complexes: Applications of Two-Electron Valence Indices

(2008) Artur Michalak et al.   JOURNAL OF PHYSICAL CHEMISTRY A