Most cited papers in Advanced Physical and Chemical Molecular Interactions
What are the most cited papers in Advanced Physical and Chemical Molecular Interactions?
The most cited paper in Advanced Physical and Chemical Molecular Interactions is "Projector augmented-wave method" (Peter E. Blöchl, 1994), with 93,392 citations. Next come "Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set" (76,620) and "Introduction to Solid State Physics" (22,408).
Showing 50 of 99 papers. Every paper with more than 1,311 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | Projector augmented-wave method Peter E. Blöchl · Physical review. B, Condensed matter | 15 Dec 1994 | 93,392 |
| 2 | Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Georg Kresse, Jürgen Furthmüller · Computational Materials Science | Jul 1996 | 76,620 |
| 3 | Introduction to Solid State Physics CHARLES KITTEL, Heng Fan · American Journal of Physics | May 1957 | 22,408 |
| 4 | Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics | Mar 1977 | 21,804 |
| 5 | First principles methods using CASTEP Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials | May 2005 | 14,735 |
| 6 | Ground State of the Electron Gas by a Stochastic Method David M. Ceperley, B. J. Alder · Physical Review Letters | 18 Aug 1980 | 14,393 |
| 7 | Unified Approach for Molecular Dynamics and Density-Functional Theory Roberto Car, Michele Parrinello · Physical Review Letters | 25 Nov 1985 | 10,807 |
| 8 | An all-electron numerical method for solving the local density functional for polyatomic molecules B. Delley · The Journal of Chemical Physics | 1990 | 10,599 |
| 9 | Chemical Reaction Engineering Octave Levenspiel · Industrial & Engineering Chemistry Research | 11 Sep 1999 | 9,998 |
| 10 | Electron correlations in narrow energy bands John P. Hubbard · Proceedings of the Royal Society of London A Mathematical and Physical Sciences | 26 Nov 1963 | 6,753 |
| 11 | ReaxFF: A Reactive Force Field for Hydrocarbons Adri C. T. van Duin, Siddharth Dasgupta, François Lorant et al. · The Journal of Physical Chemistry A | 22 Sep 2001 | 6,446 |
| 12 | New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Lars Hedin · Physical Review | 2 Aug 1965 | 5,547 |
| 13 | Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Jörg Behler, Michele Parrinello · Physical Review Letters | 2 Apr 2007 | 5,152 |
| 14 | Ground states of molecules. 38. The MNDO method. Approximations and parameters Michael J. S. Dewar, Walter Thiel · Journal of the American Chemical Society | Jun 1977 | 5,140 |
| 15 | Understanding Molecular Simulation: From Algorithms to Applications Mark A. Ratner · Physics Today | Jul 1997 | 5,122 |
| 16 | Gaussian-Type Functions for Polyatomic Systems. I Sigeru Huzinaga · The Journal of Chemical Physics | 15 Feb 1965 | 4,970 |
| 17 | A Simplification of the Hartree-Fock Method Joseph C. Slater · Physical Review | Feb 1951 | 4,580 |
| 18 | A reactive potential for hydrocarbons with intermolecular interactions Steven J. Stuart, Alan B. Tutein, Judith A. Harrison · The Journal of Chemical Physics | 8 Apr 2000 | 4,486 |
| 19 | Self-consistent perturbation theory of diamagnetism ROBERT DITCHFIELD · Molecular Physics | Apr 1974 | 4,425 |
| 20 | Relativistic regular two-component Hamiltonians Erik van Lenthe, Evert Jan Baerends, J. G. Snijders · The Journal of Chemical Physics | 15 Sep 1993 | 4,423 |
| 21 | Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals Warren J. Hehre, R. F. Stewart, John Anthony Pople · The Journal of Chemical Physics | 15 Sep 1969 | 4,222 |
| 22 | A Theory of the Linear Viscoelastic Properties of Dilute Solutions of Coiling Polymers Prince E. Rouse · The Journal of Chemical Physics | Jul 1953 | 4,216 |
| 23 | The density functional formalism, its applications and prospects Robert Owen Jones, O. Gunnarsson · Reviews of Modern Physics | Jul 1989 | 4,024 |
| 24 | Block Copolymer Thermodynamics: Theory and Experiment Frank S. Bates, Glenn H. Fredrickson · Annual Review of Physical Chemistry | Oct 1990 | 3,877 |
| 25 | Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction Per‐Olov Löwdin · Physical Review | 15 Mar 1955 | 3,602 |
| 26 | Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials Karin Eichkorn, Florian Weigend, Oliver Treutler et al. · Theoretical Chemistry Accounts | 13 Oct 1997 | 3,525 |
| 27 | Electrons and Phonons John Michael Ziman, P. W. Levy · Physics Today | Nov 1961 | 3,393 |
| 28 | Theory of Electric Polarization C.J.F. Böttcher, O. C. van Belle, P. Bordewijk et al. · Journal of The Electrochemical Society | 1974 | 3,383 |
| 29 | Relativistic total energy using regular approximations Erik van Lenthe, Evert Jan Baerends, J. G. Snijders · The Journal of Chemical Physics | Dec 1994 | 3,363 |
| 30 | Explicit local exchange-correlation potentials Lars Hedin, Bengt I. Lundqvist · Journal of Physics C Solid State Physics | 7 Oct 1971 | 3,338 |
| 31 | Quantum Theory of Solids Rudolf Ernst Peierls, Louis D. Roberts · Physics Today | May 1956 | 3,328 |
| 32 | Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations Hans Christian Andersen · Journal of Computational Physics | Oct 1983 | 3,148 |
| 33 | A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements George A. Petersson, Andrew F. Bennett, Thomas G. Tensfeldt et al. · The Journal of Chemical Physics | 15 Aug 1988 | 3,146 |
| 34 | First-principles computation of material properties: the ABINIT software project Xavier Gonze, J.-M. Beuken, Razvan Caracas et al. · Computational Materials Science | 21 Oct 2002 | 3,116 |
| 35 | Molden: a pre- and post-processing program for molecular and electronic structures* Gijs Schaftenaar, Jan H. Noordik · Journal of Computer-Aided Molecular Design | Feb 2000 | 3,089 |
| 36 | Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms David J. Wales, Jonathan P. K. Doye · The Journal of Physical Chemistry A | Jul 1997 | 3,039 |
| 37 | American Institute of Physics Handbook Irving E. Dayton · American Journal of Physics | May 1964 | 3,004 |
| 38 | Optimized Slater‐type basis sets for the elements 1–118 Erik van Lenthe, Evert Jan Baerends · Journal of Computational Chemistry | 15 May 2003 | 2,973 |
| 39 | The structure and properties of water W. Kauzmann · Journal of Molecular Structure | Nov 1970 | 2,946 |
| 40 | Auxiliary basis sets to approximate Coulomb potentials Karin Eichkorn, Oliver Treutler, Holger Öhm et al. · Chemical Physics Letters | Jun 1995 | 2,927 |
| 41 | Mechanics of Motor Proteins and the Cytoskeleton Jonathon Howard, RL Clark · Applied Mechanics Reviews | Mar 2002 | 2,882 |
| 42 | New directions in the pursuit of Majorana fermions in solid state systems Jason Alicea · Reports on Progress in Physics | 28 Jun 2012 | 2,881 |
| 43 | Resonating valence bonds: A new kind of insulator? P. W. Anderson · Materials Research Bulletin | Feb 1973 | 2,853 |
| 44 | Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm Tian Lu, Feiwu Chen · Journal of Molecular Graphics and Modelling | 27 Jul 2012 | 2,847 |
| 45 | RI-MP2: optimized auxiliary basis sets and demonstration of efficiency Florian Weigend, Marco Häser, Holger Patzelt et al. · Chemical Physics Letters | Sep 1998 | 2,821 |
| 46 | Studies of polaron motion Theodore D. Holstein · Annals of Physics | Nov 1959 | 2,804 |
| 47 | Towards an order- N DFT method Célia Fonseca Guerra, J. G. Snijders, G. te Velde et al. · Theoretical Chemistry Accounts | 2 Nov 1998 | 2,765 |
| 48 | A Theory of Metallic Ferro- and Antiferromagnetism on Zener's Model T. Kasuya · Progress of Theoretical Physics | Jul 1956 | 2,751 |
| 49 | A complete basis set model chemistry. VI. Use of density functional geometries and frequencies John A. Jr. Montgomery, Michael J. Frisch, Joseph W. Ochterski et al. · The Journal of Chemical Physics | 8 Feb 1999 | 2,748 |
| 50 | Quantum Theory of Many Particle Systems Alexander L. Fetter, John Dirk Walecka, Leo P. Kadanoff · Physics Today | Nov 1972 | 2,690 |
Citations are OpenAlex's own counts, from its 2026-09-23 snapshot, so the ranking can differ from Google Scholar or Web of Science. A paper is listed for a field when OpenAlex files it under one of the field's topics; retracted papers and papers whose citation count cannot be traced to citing works are left out, and a preprint and the article it became are shown once. Release dates are OpenAlex's: where a source gave only a month or a year, that is what is shown. How the lists are chosen.