Impact Factor
4.71
Journal Citation Impact
Estimated influence, citation density, publishing volume, and citation integrity from the analytics table.
Citation rate
8.22
12,769 total citations
h5-index
100
h5 depth signal
Cited share
87.5%
1,509 of 1,724
Total citations
12,769
Citation footprint
Metric signal
6.27
External metric anchor
Self-citation
13.6%
1,734 self-citations
Citations Trend
Monthly Publications Cadence
Citing Geographic Demographics
United States
2,618
Germany
1,024
China
715
Italy
551
France
490
Citing Fields of Research
Physical Chemistry
5,046
Protein Structure & Folding
1,981
Soft Matter Chemistry
805
AI & Machine Learning
551
Quantum Mechanics
490
Publishing Activity & Reach
Volume, recency, access pattern, and citing-community signals from the journal analytics record.
All-time article footprint
12,156
Articles tracked across the journal lifetime
Indexed publication set
1,724
1,509 cited publications
Last 12 months
1,071
89.3 publications/month
Open access share
34.8%
373 OA publications in the last year
Leading citing country
United States
2,618 citing publications
Leading citing field
Physical Chemistry
5,046 citing publications
Latest tracked publication
19 October 2026
10 recent records available
Coverage & Indexing History
v11n1, Jan. 2015-
v11n1, Jan. 2015- ; Selected citations only before this date
Research Focus & Classification
Indexed Subjects
Physical Chemistry
Issuing & Sponsoring Bodies
Contributor
American Chemical Society
Broad Categories
Biochemistry
Chemistry
Physical Chemistry
Protein Structure & Folding
MeSH Descriptors
Biochemistry
Biomechanical Phenomena
Chemistry
Molecular Biology
Latest Publications
Recent article records with DOI-first linking and condensed abstracts.
01
DOI 10.1021/acs.jctc.6c01519
Open DOI
Localized and Delocalized Nonadiabatic Vibronic Models Unravel Chiroptical Trends and Design Principles in Symmetric π Conjugated Macrocycles
The chiroptical response of π-conjugated macrocycles assembled from repeating chromophores can be remarkably intense, yet how it scales with ring size, and what controls it, remains only partly understood. Here we investigate a series of...
02
DOI 10.1021/acs.jctc.6c01004
Open DOI
Data-Driven Complete Basis Set Limit Estimates from a Minimal Auxiliary Basis
Quantum chemistry calculations are often performed using atom-centered basis sets, which are chosen to balance accuracy and cost. While they are systematically improvable, the total energy converges slowly with basis set size toward the ...
03
DOI 10.1021/acs.jctc.6c01476
Open DOI
Multiplicative Error Analysis: A Scale-Invariant View of TDDFT Two-Photon Absorption Benchmarks
Two-photon absorption (2PA) strengths span several orders of magnitude, yet time-dependent density functional theory (TDDFT) benchmark studies have commonly relied on raw-scale mean absolute errors and linear regression statistics. Such ...
04
DOI 10.1021/acs.jctc.6c01550
Open DOI
Bulk Boundary Condition for Semi-Infinite Surfaces in Density Functional Theory
We present a bulk boundary condition formalism for semi-infinite surfaces in Kohn–Sham density functional theory. The approach exploits the nearsightedness of electronic interactions to confine the calculation to a localized surface regi...
05
DOI 10.1021/acs.jctc.6c01605
Open DOI
Efficient Nonequilibrium Electron Dynamics from First-Principles: Leveraging Koopmans Spectral Functionals and Wannier Localization
We present an efficient first-principles approach for simulating the nonequilibrium electron dynamics in extended systems beyond the linear regime. The method combines Koopmans-compliant functionals, which provide accurate quasiparticle ...
06
DOI 10.1021/acs.jctc.6c01369
Open DOI
Spin Manifolds in the [Fe4S4(SCH3)4]2– Cluster from Localized Active Space State Interaction Singles and Pair-Density Functional Theory
Iron–sulfur clusters play central roles in biological photosynthesis, respiration, and catalysis. The [Fe4S4(SCH3)4]2– cluster possesses a dense manifold of low-lying electronic states arising from strong magnetic interactions among the ...
07
DOI 10.1021/acs.jctc.6c01448
Open DOI
Reconstructing Finite-Temperature Velocity Autocorrelation Functions from Short Molecular Dynamics Trajectories
Finite-temperature velocity autocorrelation functions (VACFs) provide a direct connection between molecular dynamics trajectories and vibrational, anharmonic, and relaxation behavior, but their reliable evaluation can require substantial...
08
DOI 10.1021/acs.jctc.6c01283
Open DOI
Accurate Two-Time Correlation from a Pseudomode-Based Variational Approach with the Multiple Davydov D1 Density Operator
The pseudomode framework provides an efficient description of open quantum systems in non-Markovian and nonperturbative coupling regimes by utilizing simple Markovian Lindblad master equations that incorporate a set of damped bosonic pse...
09
DOI 10.1021/acs.jctc.6c01341
Open DOI
Elucidating Lithium-Ion Dynamics in Highly Concentrated Electrolytes with Markov State Models
Highly concentrated electrolytes (HCEs) have attracted considerable attention for lithium batteries owing to their wide electrochemical stability windows and favorable interfacial properties, which originate from their anion-rich solvati...
10
DOI 10.1021/acs.jctc.6c01471
Open DOI
A New Family of Nonempirical Range-Separated Functionals: RSX-r2SCAN, RSX-r2SCAN0, and RSX-r2SCAN-QIDH
We extend the restored-regularized Strongly Constrained and Appropriately Normed (r2SCAN) nonempirical exchange-correlation functional to the Range-Separation eXchange (RSX) scheme, RSX-r2SCAN, where the range-separation parameter (ω) is...
Bibliographical & Catalog Notes
Also issued online.