Concept

Orbital overlap

OpenAlex ID: C7878110

On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

1950 · Per-Olov Löwdin · The Journal of Chemical Physics · 3,218

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

2013 · Stefan Maintz, Volker L. Deringer, et al. · Journal of Computational Chemistry · 1,773

Orbital Interactions in Chemistry

2013 · Thomas A. Albright, Jeremy K. Burdett, et al. · Wiley eBooks · 1,217

What Do the Kohn−Sham Orbitals and Eigenvalues Mean?

1999 · Ralf Stowasser, Roald Hoffmann · Journal of the American Chemical Society · 690

Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials

2002 · D. P. Chong, O. V. Gritsenko, et al. · The Journal of Chemical Physics · 525

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Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems

2004 · Frank Neese · Journal of Physics and Chemistry of Solids · 504

Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies

2003 · K. Senthilkumar, F. C. Grozema, et al. · The Journal of Chemical Physics · 428

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Crystal Orbital Bond Index: Covalent Bond Orders in Solids

2021 · Peter C. Müller, Christina Ertural, et al. · The Journal of Physical Chemistry C · 407

Orbital Overlap and Chemical Bonding

2006 · Andreas Krapp, F. Matthias Bickelhaupt, et al. · Chemistry - A European Journal · 351

Reconstruction of Molecular Orbital Densities from Photoemission Data

2009 · Peter Puschnig, Stephen Berkebile, et al. · Science · 340

Corresponding Orbitals and the Nonorthogonality Problem in Molecular Quantum Mechanics

1967 · Harry F. King, Richard E. Stanton, et al. · The Journal of Chemical Physics · 324

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states

1975 · R. Ahlrichs, H. Lischka, et al. · The Journal of Chemical Physics · 315

Efficient generation and sorting of orbital angular momentum eigenmodes of light by thermally tuned q-plates

2009 · Ebrahim Karimi, Bruno Piccirillo, et al. · Applied Physics Letters · 288

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Electronic origins of photocatalytic activity in d0 metal organic frameworks

2016 · Maxim A. Nasalevich, Christopher H. Hendon, et al. · Scientific Reports · 283

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The theory of intermolecular forces in the region of small orbital overlap

1965 · John Norman Murrell, M. Randić, et al. · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · 280

Theory of carbon monoxide chemisorption on transition metals

1974 · G. Doyen, G. Ertl · Surface Science · 277

Intermolecular Forces in the Region of Small Orbital Overlap

1967 · J. N. Murrell, G. Shaw · The Journal of Chemical Physics · 247

Band Spectra Intensities for Symmetrical Diatomic Molecules

1930 · Elmer Hutchisson · Physical Review · 234

Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores

2013 · Shengfa Ye, Cai-Yun Geng, et al. · Physical Chemistry Chemical Physics · 199

A parallelized integral-direct second-order M�ller?Plesset perturbation theory method with a fragment molecular orbital scheme

2004 · Yuji Mochizuki, Tatsuya Nakano, et al. · Theoretical Chemistry Accounts · 192

Orbital-Weighted Dual Descriptor for the Study of Local Reactivity of Systems with (Quasi-) Degenerate States

2019 · Ricardo Pino-Rios, Diego Inostroza, et al. · The Journal of Physical Chemistry A · 188

Calculation of the Barrier to Internal Rotation in Ethane

1963 · Russell M. Pitzer, William N. Lipscomb · The Journal of Chemical Physics · 186

Covalency in AnCp4 (An = Th–Cm): a comparison of molecular orbital, natural population and atoms-in-molecules analyses

2010 · Matthew J. Tassell, Nikolas Kaltsoyannis · Dalton Transactions · 173

Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes

2000 · Markéta L. Munzarová, Pavel Kubáček, et al. · Journal of the American Chemical Society · 170

Are atoms sic to molecular electronic wavefunctions? II. Analysis of fors orbitals

1982 · Klaus Ruedenberg, Michael W. Schmidt, et al. · Chemical Physics · 170

Works count: 1,381

Citation count: 29,590