• 6853 Citations
  • 38 h-Index
1970 …2019

Research output per year

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Research Output

2019
3 Citations (Scopus)
2017
9 Citations (Scopus)

Many-Body Energy Decomposition with Basis Set Superposition Error Corrections

Mayer, I. & Bakó, I., May 9 2017, In : Journal of Chemical Theory and Computation. 13, 5, p. 1883-1886 4 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2016

Hierarchy of the Collective Effects in Water Clusters

Bakó, I. & Mayer, I., Feb 4 2016, In : Journal of Physical Chemistry A. 120, 4, p. 631-638 8 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

On Dipole Moments and Hydrogen Bond Identification in Water Clusters

Bakó, I. & Mayer, I., Jun 30 2016, In : Journal of Physical Chemistry A. 120, 25, p. 4408-4417 10 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Restoring rotational invariance of Löwdin populations

Mayer, I., Feb 1 2016, In : Structural Chemistry. 27, 1, p. 51-55 5 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
2015

Hermitian “chemical” Hamiltonian: an alternative ab initio method

Mayer, I., Jul 25 2015, In : Theoretical Chemistry Accounts. 134, 7, 86.

Research output: Contribution to journalArticle

2 Citations (Scopus)
2014

Covalent bonding: The role of exchange effects

Mayer, I., Apr 3 2014, In : Journal of Physical Chemistry A. 118, 13, p. 2543-2546 4 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)

Effective atomic orbitals: A tool for understanding electronic structure of molecules

Mayer, I., Jan 1 2014, In : International Journal of Quantum Chemistry. 114, 16, p. 1041-1047 7 p.

Research output: Contribution to journalReview article

2 Citations (Scopus)
2013

Extracting chemical information from plane wave calculations by a 3D 'fuzzy atoms' analysis

Bakó, I., Stirling, A., Seitsonen, A. P. & Mayer, I., Mar 20 2013, In : Chemical Physics Letters. 563, p. 97-101 5 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Relation between the Hilbert space and "fuzzy atoms" analyses

Mayer, I., Jan 1 2013, In : Chemical Physics Letters. 585, p. 198-200 3 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

The atomic orbitals of the topological atom

Ramos-Cordoba, E., Salvador, P. & Mayer, I., Jun 7 2013, In : Journal of Chemical Physics. 138, 21, 214107.

Research output: Contribution to journalArticle

7 Citations (Scopus)
2012

Improved chemical energy component analysis

Mayer, I., Jan 7 2012, In : Physical Chemistry Chemical Physics. 14, 1, p. 337-344 8 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Improved definition of bond orders for correlated wave functions

Mayer, I., Aug 20 2012, In : Chemical Physics Letters. 544, p. 83-86 4 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Internal coordinates of quantum-mechanical systems

Mayer, I. & Rokob, T. A., Apr 9 2012, In : Physical Review A - Atomic, Molecular, and Optical Physics. 85, 4, 044101.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Local spins: Improving the treatment for single determinant wave functions

Mayer, I., Jun 29 2012, In : Chemical Physics Letters. 539-540, p. 172-174 3 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Local spins: Improved Hilbert-space analysis

Ramos-Cordoba, E., Matito, E., Salvador, P. & Mayer, I., Nov 28 2012, In : Physical Chemistry Chemical Physics. 14, 44, p. 15291-15298 8 p.

Research output: Contribution to journalArticle

21 Citations (Scopus)

Molecular energy decompositions

Mayer, I., Dec 1 2012, In : EPJ Web of Conferences. 34, 02002.

Research output: Contribution to journalConference article

Open Access

Toward a unique definition of the local spin

Ramos-Cordoba, E., Matito, E., Mayer, I. & Salvador, P., Apr 10 2012, In : Journal of chemical theory and computation. 8, 4, p. 1270-1279 10 p.

Research output: Contribution to journalArticle

33 Citations (Scopus)
2011

Are there atomic orbitals in a molecule?

Mayer, I., Bakó, I. & Stirling, A., Nov 17 2011, In : Journal of Physical Chemistry A. 115, 45, p. 12733-12737 5 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Extremely localized nonorthogonal orbitals by the pairing theorem

Zoboki, T. & Mayer, I., Mar 1 2011, In : Journal of Computational Chemistry. 32, 4, p. 689-695 7 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)
2010

Analytical derivation of the Hückel "4n + 2 rule"

Mayer, I., Mar 1 2010, In : Theoretical Chemistry Accounts. 125, 3-6, p. 203-206 4 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Calculation of local spins for correlated wave functions

Mayer, I. & Matito, E., Jan 1 2010, In : Physical Chemistry Chemical Physics. 12, 37, p. 11308-11314 7 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Lowdin's pairing theorem and some of its applications

Mayer, I., Nov 10 2010, In : Molecular Physics. 108, 21-23, p. 3273-3278 6 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)

On the promotion energy of an atom in a molecule

Mayer, I., Oct 8 2010, In : Chemical Physics Letters. 498, 4-6, p. 366-369 4 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
2009

Dissecting the hindered rotation of ethane

Asturiol, D., Salvador, P. & Mayer, I., Aug 24 2009, In : ChemPhysChem. 10, 12, p. 1987-1992 6 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Effective atomic orbitals for fuzzy atoms

Mayer, I. & Salvador, P., Jun 26 2009, In : Journal of Chemical Physics. 130, 23, 234106.

Research output: Contribution to journalArticle

15 Citations (Scopus)

Local spins: An improved treatment for correlated wave functions

Mayer, I., Aug 27 2009, In : Chemical Physics Letters. 478, 4-6, p. 323-326 4 p.

Research output: Contribution to journalArticle

18 Citations (Scopus)
2008
4 Citations (Scopus)
2007

An extension of the virial theorem for general wave functions

Tasi, G. & Mayer, I., Nov 26 2007, In : Chemical Physics Letters. 449, 1-3, p. 221-226 6 p.

Research output: Contribution to journalArticle

Bond order and valence indices: A personal account

Mayer, I., Jan 15 2007, In : Journal of Computational Chemistry. 28, 1, p. 204-221 18 p.

Research output: Contribution to journalArticle

231 Citations (Scopus)
2 Citations (Scopus)

Energy partitioning schemes: A dilemma

Mayer, I., Jan 3 2007, In : Faraday Discussions. 135, p. 439-450 12 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)

Identifying a pair of interacting chromophores by using SVD transformed CIS wave functions

Mayer, I., Aug 6 2007, In : Chemical Physics Letters. 443, 4-6, p. 420-425 6 p.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Local spins: An alternative treatment for single determinant wave functions

Mayer, I., Jun 8 2007, In : Chemical Physics Letters. 440, 4-6, p. 357-359 3 p.

Research output: Contribution to journalArticle

45 Citations (Scopus)

One- and two-center physical space partitioning of the energy in the density functional theory

Salvador, P. & Mayer, I., Aug 2 2007, In : Journal of Chemical Physics. 126, 23, 234113.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Towards a possible ab initio molecular mechanics. Transferability of density matrix elements

Tchougréeff, A. L., Tokmachev, A. M. & Mayer, I., Nov 5 2007, In : International Journal of Quantum Chemistry. 107, 13, p. 2539-2555 17 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
52 Citations (Scopus)
2006

A general efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical hamiltonian approach

Salvador, P., Asturiol, D. & Mayer, I., Oct 1 2006, In : Journal of Computational Chemistry. 27, 13, p. 1505-1516 12 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Energy partitioning schemes

Mayer, I., Nov 9 2006, In : Physical Chemistry Chemical Physics. 8, 40, p. 4630-4646 17 p.

Research output: Contribution to journalArticle

27 Citations (Scopus)

Löwdin population analysis with and without rotational invariance

Bruhn, G., Davidson, E. R., Mayer, I. & Clark, A. E., Aug 5 2006, In : International Journal of Quantum Chemistry. 106, 9, p. 2065-2072 8 p.

Research output: Contribution to journalArticle

49 Citations (Scopus)
2005
29 Citations (Scopus)
2004

Bond orders and energy components in polymers

Mayer, I., Knapp-Mohammady, M. & Suhai, S., May 1 2004, In : Chemical Physics Letters. 389, 1-3, p. 34-38 5 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Energy partitioning for "fuzzy" atoms

Salvador, P. & Mayer, I., Mar 15 2004, In : Journal of Chemical Physics. 120, 11, p. 5046-5052 7 p.

Research output: Contribution to journalArticle

65 Citations (Scopus)

Interrelations between the a priori and a posteriori BSSE correction schemes

Mayer, I., Nov 15 2004, In : International Journal of Quantum Chemistry. 100, 4 SPEC. ISS., p. 559-566 8 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Löwdin population analysis is not rotationally invariant

Mayer, I., Jul 21 2004, In : Chemical Physics Letters. 393, 1-3, p. 209-212 4 p.

Research output: Contribution to journalArticle

33 Citations (Scopus)

Mechanistic details of nickel(0)-assisted oxidative coupling of CO 2 with C2H4

Pápai, I., Schubert, G., Mayer, I., Besenyei, G. & Aresta, M., Oct 25 2004, In : Organometallics. 23, 22, p. 5252-5259 8 p.

Research output: Contribution to journalArticle

80 Citations (Scopus)

Overlap populations, bond orders and valences for 'fuzzy' atoms

Mayer, I. & Salvador, P., Jan 8 2004, In : Chemical Physics Letters. 383, 3-4, p. 368-375 8 p.

Research output: Contribution to journalArticle

170 Citations (Scopus)

Second-order Møller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems

Salvador, P. & Mayer, I., Apr 1 2004, In : Journal of Chemical Physics. 120, 13, p. 5882-5889 8 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)
2003

An exact chemical decomposition scheme for the molecular energy

Mayer, I., Dec 5 2003, In : Chemical Physics Letters. 382, 3-4, p. 265-269 5 p.

Research output: Contribution to journalArticle

54 Citations (Scopus)