About
Technology
Issues
FAQ
Title
Abstract
Text
Figure Captions
Table Cells
Section Titles
Keywords
Subjects
Authors
From
2023
2022
2021
2020
2019
2018
2017
2016
2015
2014
2013
2012
2011
2010
2009
2008
2007
2006
2005
2004
2003
2002
2001
2000
1995
1990
1985
1980
1975
1970
1960
1950
1940
1930
1920
1910
1900
1850
1800
1700
1600
To
2023
2022
2021
2020
2019
2018
2017
2016
2015
2014
2013
2012
2011
2010
2009
2008
2007
2006
2005
2004
2003
2002
2001
2000
1995
1990
1985
1980
1975
1970
1960
1950
1940
1930
1920
1910
1900
1850
1800
1700
1600
All Types
Articles
Communications
Reviews
Discussions
Case Reports
Chapters
Books
News
Editorials
Order By
Order By Year ASC
Order By Year DESC
Order By Citations ASC
Order By Citations DESC
Go
Scientometrics
Impact Factor
Discipline Ranks
H-Index
G-Index
Articles
Citations
Article Citations
Citation Distribution
Search This Journal
Overviews
Top Institutions
Top Schools
Top Authors
Prolific Authors
Top Articles
exaly
›
Journals
›
Theoretical Chemistry Accounts
›
Top Articles
Theoretical Chemistry Accounts
Chemistry
,
Physical Chemistry
1.9
(top 9%)
Impact Factor
2
(top 9%)
extended IF
112
(top 3%)
H-Index
2.6K
authors
3.7K
papers
102K
citations
2.2K
citing journals
42K
citing authors
Most Cited Articles of Theoretical Chemistry Accounts
Title
Year
Citations
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2008
19.1K
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
1997
2.8K
Towards an order-
1998
2.3K
RI-MP2: first derivatives and global consistency
1997
1.2K
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
2001
1.1K
Towards an order-N DFT method
1998
1.1K
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
2005
985
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
2005
939
QM/MM: what have we learned, where are we, and where do we go from here?
2007
921
An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package
1999
838
The fundamental nature and role of the electrostatic potential in atoms and molecules
2002
759
The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces
1998
693
Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”
2000
592
Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method
2003
453
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
1999
435
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
2011
414
Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
2007
396
Minimally augmented Karlsruhe basis sets
2011
388
Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set
2001
374
Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”
2000
374
A universal approach for continuum solvent pK a calculations: are we there yet?
2010
359
Extensions and tests of “multimode”: a code to obtain accurate vibration/rotation energies of many-mode molecules
1998
358
Ab initio calculation of molecular chiroptical properties
2006
341
Molecular potential-energy surfaces for chemical reaction dynamics
2002
341
Orthogonalization corrections for semiempirical methods
2000
327
0
1
2
next
How are inpact factors calculated?
The impact factor (IF) is calculated by counting citations from peer-reviewed journals only.
extended IF
also counts citations from books and conference papers. However, no patent, abstract, working papers, online documents, etc., are covered.
site/software ©
exaly
; All materials licenced under
CC by-SA
.