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JCP 90 for 90 Anniversary Collection

The Journal of Chemical Physics is proud to be celebrating its 90th year as the leading and most cited journal in chemical physics. The 90 for 90 Anniversary Collection covers ground-breaking papers selected by our editors from each decade since the journal's inception in 1933. These papers have received thousands of citations, significantly influenced their fields, and continue to be among the most impactful in the journal. Please join us in looking back at this historical snapshot of scientific advancements as seen through the eyes of The Journal of Chemical Physics!

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Theoretical Methods and Algorithms
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Extension of the D3 dispersion coefficient model
Eike Caldeweyher; Christoph Bannwarth; Stefan Grimme
https://doi.org/10.1063/1.4993215
Surfaces, Interfaces, and Materials
The metallization and superconductivity of dense hydrogen sulfide
Yinwei Li; Jian Hao; Hanyu Liu; Yanling Li; Yanming Ma
https://doi.org/10.1063/1.4874158
Theoretical Methods and Algorithms
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Kiran Mathew; Ravishankar Sundararaman; Kendra Letchworth-Weaver; T. A. Arias; Richard G. Hennig
https://doi.org/10.1063/1.4865107
Articles
Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti; Anthony M. Reilly; Robert A. DiStasio, Jr.; Alexandre Tkatchenko
https://doi.org/10.1063/1.4865104
Liquids, Glasses, and Crystals
Accurate statistical associating fluid theory for chain molecules formed from Mie segments
Thomas Lafitte; Anastasia Apostolakou; Carlos Avendaño; Amparo Galindo; Claire S. Adjiman; Erich A. Müller; George Jackson
https://doi.org/10.1063/1.4819786
Theoretical Methods and Algorithms
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger; Barbara Sandhoefer; Andreas Hansen; Frank Neese
https://doi.org/10.1063/1.4821834
Theoretical Methods and Algorithms
Permutation invariant polynomial neural network approach to fitting potential energy surfaces
Bin Jiang; Hua Guo
https://doi.org/10.1063/1.4817187
Biological Molecules and Networks
Identification of slow molecular order parameters for Markov model construction
Guillermo Pérez-Hernández; Fabian Paul; Toni Giorgino; Gianni De Fabritiis; Frank Noé
https://doi.org/10.1063/1.4811489
Liquids, Glasses, and Crystals
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
Lawrie B. Skinner; Congcong Huang; Daniel Schlesinger; Lars G. M. Pettersson; Anders Nilsson; Chris J. Benmore
https://doi.org/10.1063/1.4790861
Theoretical Methods and Algorithms
An efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger; Frank Neese
https://doi.org/10.1063/1.4773581
Theoretical Methods and Algorithms
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme; Jens Antony; Stephan Ehrlich; Helge Krieg
https://doi.org/10.1063/1.3382344
Theoretical Methods and Algorithms
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai; Martin Head-Gordon
https://doi.org/10.1063/1.2834918
Theoretical Methods and Algorithms
Canonical sampling through velocity rescaling
Giovanni Bussi; Davide Donadio; Michele Parrinello
https://doi.org/10.1063/1.2408420
Theoretical Methods and Algorithms
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao; Donald G. Truhlar
https://doi.org/10.1063/1.2370993
Surfaces, Interfaces, and Materials
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
Artem R. Oganov; Colin W. Glass
https://doi.org/10.1063/1.2210932
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
A general purpose model for the condensed phases of water: TIP4P/2005
J. L. F. Abascal; C. Vega
https://doi.org/10.1063/1.2121687
Theoretical Methods and Algorithms
Anharmonic vibrational properties by a fully automated second-order perturbative approach
Vincenzo Barone
https://doi.org/10.1063/1.1824881
Surfaces, Interfaces, and Materials
Electromagnetic fields around silver nanoparticles and dimers
Encai Hao; George C. Schatz
https://doi.org/10.1063/1.1629280
Theoretical Methods and Algorithms
Hybrid functionals based on a screened Coulomb potential
Jochen Heyd; Gustavo E. Scuseria; Matthias Ernzerhof
https://doi.org/10.1063/1.1564060
COMMUNICATIONS
Natural transition orbitals
Richard L. Martin
https://doi.org/10.1063/1.1558471
  • Online ISSN 1089-7690
  • Print ISSN 0021-9606

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