Quantum Chemical Calculations on CHOP Derivatives—Spanning the Chemical Space of Phosphinidenes, Phosphaketenes, Oxaphosphirenes, and COP− Isomers

The chemistry of the 2-phosphaethynolate anion

(2018) Hansjörg Grützmacher et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

“Low-coordinate” 1,2-oxaphosphetanes – a new opportunity in coordination and main group chemistry

(2018) A. W. Kyri et al.   CHEMICAL COMMUNICATIONS

2-Phospha- and 2-Arsaethynolates - Versatile Building Blocks in Modern Synthetic Chemistry

(2018) Lothar Weber   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

On the Mechanism of Trimethylphosphine-Mediated Reductive Dimerization of Ketones

(2018) Arturo Espinosa Ferao   INORGANIC CHEMISTRY

N-Heterocyclic Carbenes as Promotors for the Rearrangement of Phosphaketenes to Phosphaheteroallenes: A Case Study for OCP to OPC Constitutional Isomerism

(2016) Zhongshu Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2,4,6-Tri(hydroxy)-1,3,5-triphosphinine, P3 C3 (OH)3 : The Phosphorus Analogue of Cyanuric Acid

(2016) Riccardo Suter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thiaphosphiranes and Their Complexes: Systematic Study on Ring Strain and Ring Cleavage Reactions

(2016) Arturo Espinosa Ferao et al.   INORGANIC CHEMISTRY

Kinetic energy density per electron as quick insight into ring strain energies

(2016) Arturo Espinosa Ferao   TETRAHEDRON LETTERS

Stimuli-Responsive Frustrated Lewis-Pair-Type Reactivity of a Tungsten Iminoazaphosphiridine Complex

(2015) José Manuel Villalba Franco et al.   CHEMISTRY-A EUROPEAN JOURNAL

Phosphorus and silicon analogs of isocyanic acid: Microwave detection of HPCO and HNSiO

(2015) S. Thorwirth et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Formation of Transient and Stable 1,3-Dipole Complexes with P,S,C and S,P,C Ligand Skeletons

(2015) Rainer Streubel et al.   ORGANOMETALLICS

Oxaphosphirane-Borane Complexes: Ring Strain and Migratory Insertion/Ring-Opening Reactions

(2014) Arturo Espinosa et al.   INORGANIC CHEMISTRY

Synthesis and DFT calculations of spirooxaphosphirane complexes

(2013) Carolin Albrecht et al.   DALTON TRANSACTIONS

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Coordination of CO to low-valent phosphorus centres and other related P–C bonding situations. A theoretical case study

(2013) Gerd von Frantzius et al.   Chemical Science

Estimating ring strain energies in small carbocycles by means of the Bader’s theory of ‘atoms-in-molecules’

(2012) Antonio Bauzá et al.   CHEMICAL PHYSICS LETTERS

Single Electron Transfer-Mediated Selective endo- and exocyclic Bond Cleavage Processes in Azaphosphiridine Chromium(0) Complexes: A Computational Study

(2012) Arturo Espinosa et al.   INORGANIC CHEMISTRY

Spin-component-scaled electron correlation methods

(2012) Stefan Grimme et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Phosphination of Carbon Monoxide: A Simple Synthesis of Sodium Phosphaethynolate (NaOCP)

(2011) Florian Frank Puschmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational Studies on Azaphosphiridines, or How to Effect Ring-Opening Processes through Selective Bond Activation

(2011) Arturo Espinosa et al.   CHEMISTRY-A EUROPEAN JOURNAL

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Theoretical study of structural patterns in CH2OP2 isomers

(2010) Raluca Septelean et al.   JOURNAL OF MOLECULAR MODELING

Accurate Theoretical Chemistry with Coupled Pair Models

(2009) Frank Neese et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled-Cluster and Density Functional Study of CH3PO Isomers and Their Cr(CO)5Complexes

(2009) Oliver Krahe et al.   CHEMISTRY-A EUROPEAN JOURNAL

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

A Hierarchy of Homodesmotic Reactions for Thermochemistry

(2009) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Electronic structure of simple phosphorus containing molecules [C,xH,O,P] candidate for astrobiology (x=1, 3, 5)

(2008) M. Lattelais et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A comparative study of single reference correlation methods of the coupled-pair type

(2007) Frank Wennmohs et al.   CHEMICAL PHYSICS