Example of Journal of Chemical Theory and Computation format
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Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format
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Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format Example of Journal of Chemical Theory and Computation format
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open access Open Access
recommended Recommended

Journal of Chemical Theory and Computation — Template for authors

Categories Rank Trend in last 3 yrs
Computer Science Applications #54 of 693 down down by 32 ranks
Physical and Theoretical Chemistry #16 of 169 -
journal-quality-icon Journal quality:
High
calendar-icon Last 4 years overview: 2300 Published Papers | 21360 Citations
indexed-in-icon Indexed in: Scopus
last-updated-icon Last updated: 05/06/2020
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Related Journals

open access Open Access
recommended Recommended

Springer

Quality:  
High
CiteRatio: 9.5
SJR: 1.35
SNIP: 1.744
open access Open Access

Springer

Quality:  
High
CiteRatio: 5.3
SJR: 0.749
SNIP: 0.911
open access Open Access

IEEE

Quality:  
High
CiteRatio: 6.4
SJR: 0.786
SNIP: 2.027
open access Open Access
recommended Recommended

Taylor and Francis

Quality:  
High
CiteRatio: 5.9
SJR: 0.972
SNIP: 1.349

Journal Performance & Insights

Impact Factor

CiteRatio

Determines the importance of a journal by taking a measure of frequency with which the average article in a journal has been cited in a particular year.

A measure of average citations received per peer-reviewed paper published in the journal.

5.011

6% from 2018

Impact factor for Journal of Chemical Theory and Computation from 2016 - 2019
Year Value
2019 5.011
2018 5.313
2017 5.399
2016 5.245
graph view Graph view
table view Table view

9.3

1% from 2019

CiteRatio for Journal of Chemical Theory and Computation from 2016 - 2020
Year Value
2020 9.3
2019 9.2
2018 9.5
2017 9.2
2016 9.6
graph view Graph view
table view Table view

insights Insights

  • Impact factor of this journal has decreased by 6% in last year.
  • This journal’s impact factor is in the top 10 percentile category.

insights Insights

  • CiteRatio of this journal has increased by 1% in last years.
  • This journal’s CiteRatio is in the top 10 percentile category.

SCImago Journal Rank (SJR)

Source Normalized Impact per Paper (SNIP)

Measures weighted citations received by the journal. Citation weighting depends on the categories and prestige of the citing journal.

Measures actual citations received relative to citations expected for the journal's category.

2.001

14% from 2019

SJR for Journal of Chemical Theory and Computation from 2016 - 2020
Year Value
2020 2.001
2019 1.759
2018 2.236
2017 2.497
2016 2.711
graph view Graph view
table view Table view

1.548

7% from 2019

SNIP for Journal of Chemical Theory and Computation from 2016 - 2020
Year Value
2020 1.548
2019 1.453
2018 1.585
2017 1.443
2016 1.505
graph view Graph view
table view Table view

insights Insights

  • SJR of this journal has increased by 14% in last years.
  • This journal’s SJR is in the top 10 percentile category.

insights Insights

  • SNIP of this journal has increased by 7% in last years.
  • This journal’s SNIP is in the top 10 percentile category.

Journal of Chemical Theory and Computation

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American Chemical Society

Journal of Chemical Theory and Computation

The Journal of Chemical Theory and Computation publishes papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics. Specific topics include advances in or applications of ab initio q...... Read More

Computer Science

i
Last updated on
04 Jun 2020
i
ISSN
1549-9618
i
Impact Factor
High - 1.665
i
Open Access
No
i
Sherpa RoMEO Archiving Policy
White faq
i
Plagiarism Check
Available via Turnitin
i
Endnote Style
Download Available
i
Bibliography Name
ACS Custom Citation (achemso)
i
Citation Type
Numbered (Superscripted)
25
i
Bibliography Example
Beenakker, C. W. J. Specular Andreev Reflection in Graphene. Phys. Rev. Lett. 2006, 97, 067007.

Top papers written in this journal

open accessOpen access Journal Article DOI: 10.1021/CT700301Q
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
Berk Hess1, Carsten Kutzner, David van der Spoel, Erik Lindahl

Abstract:

Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves extremely high performance on single processors from algorithmic optimizations and hand... Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines The code encompasses a minimal-communication domain decomposition algorithm, full dynamic load balancing, a state-of-the-art parallel constraint solver, and efficient virtual site algorithms that allow removal of hydrogen atom degrees of freedom to enable integration time steps up to 5 fs for atomistic simulations also in parallel To improve the scaling properties of the common particle mesh Ewald electrostatics algorithms, we have in addition used a Multiple-Program, Multiple-Data approach, with separate node domains responsible for direct and reciprocal space interactions Not only does this combination of a read more read less

Topics:

Particle Mesh (50%)50% related to the paper
View PDF
14,032 Citations
open accessOpen access Journal Article DOI: 10.1021/ACS.JCTC.5B00255
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

Abstract:

Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force field is required. The Amber ff99SB force field improved protein secondary structure balance and dynamics from earlier force fields like ff99, but weaknesses in side chain rotamer and backbone secondary structure preferences have bee... Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force field is required. The Amber ff99SB force field improved protein secondary structure balance and dynamics from earlier force fields like ff99, but weaknesses in side chain rotamer and backbone secondary structure preferences have been identified. Here, we performed a complete refit of all amino acid side chain dihedral parameters, which had been carried over from ff94. The training set of conformations included multidimensional dihedral scans designed to improve transferability of the parameters. Improvement in all amino acids was obtained as compared to ff99SB. Parameters were also generated for alternate protonation states of ionizable side chains. Average errors in relative energies of pairs of conformations were under 1.0 kcal/mol as compared to QM, reduced 35% from ff99SB. We also took the opportunity to make empirical adjustments to the protein backbone dihedral parameters as compared to ff99SB. Multiple sm... read more read less

Topics:

Side chain (56%)56% related to the paper, Dihedral angle (53%)53% related to the paper, Protein secondary structure (52%)52% related to the paper
View PDF
6,367 Citations
Journal Article DOI: 10.1021/CT400341P
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data
Daniel R. Roe1, Thomas E. Cheatham1

Abstract:

We describe PTRAJ and its successor CPPTRAJ, two complementary, portable, and freely available computer programs for the analysis and processing of time series of three-dimensional atomic positions (i.e., coordinate trajectories) and the data therein derived. Common tools include the ability to manipulate the data to convert ... We describe PTRAJ and its successor CPPTRAJ, two complementary, portable, and freely available computer programs for the analysis and processing of time series of three-dimensional atomic positions (i.e., coordinate trajectories) and the data therein derived. Common tools include the ability to manipulate the data to convert among trajectory formats, process groups of trajectories generated with ensemble methods (e.g., replica exchange molecular dynamics), image with periodic boundary conditions, create average structures, strip subsets of the system, and perform calculations such as RMS fitting, measuring distances, B-factors, radii of gyration, radial distribution functions, and time correlations, among other actions and analyses. Both the PTRAJ and CPPTRAJ programs and source code are freely available under the GNU General Public License version 3 and are currently distributed within the AmberTools 12 suite of support programs that make up part of the Amber package of computer programs (see http://ambe... read more read less

Topics:

Source code (54%)54% related to the paper, Software (52%)52% related to the paper
4,382 Citations
open accessOpen access Journal Article DOI: 10.1021/CT300400X
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles.

Abstract:

While the quality of the current CHARMM22/CMAP additive force field for proteins has been demonstrated in a large number of applications, limitations in the model with respect to the equilibrium between the sampling of helical and extended conformations in folding simulations have been noted. To overcome this, as well as make... While the quality of the current CHARMM22/CMAP additive force field for proteins has been demonstrated in a large number of applications, limitations in the model with respect to the equilibrium between the sampling of helical and extended conformations in folding simulations have been noted. To overcome this, as well as make other improvements in the model, we present a combination of refinements that should result in enhanced accuracy in simulations of proteins. The common (non Gly, Pro) backbone CMAP potential has been refined against experimental solution NMR data for weakly structured peptides, resulting in a rebalancing of the energies of the α-helix and extended regions of the Ramachandran map, correcting the α-helical bias of CHARMM22/CMAP. The Gly and Pro CMAPs have been refitted to more accurate quantum-mechanical energy surfaces. Side-chain torsion parameters have been optimized by fitting to backbone-dependent quantum-mechanical energy surfaces, followed by additional empirical optimization targeting NMR scalar couplings for unfolded proteins. A comprehensive validation of the revised force field was then performed against data not used to guide parametrization: (i) comparison of simulations of eight proteins in their crystal environments with crystal structures; (ii) comparison with backbone scalar couplings for weakly structured peptides; (iii) comparison with NMR residual dipolar couplings and scalar couplings for both backbone and side-chains in folded proteins; (iv) equilibrium folding of mini-proteins. The results indicate that the revised CHARMM 36 parameters represent an improved model for the modeling and simulation studies of proteins, including studies of protein folding, assembly and functionally relevant conformational changes. read more read less

Topics:

Ramachandran plot (54%)54% related to the paper, Force field (chemistry) (51%)51% related to the paper
View PDF
3,421 Citations
Journal Article DOI: 10.1021/CT0502763
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
Yan Zhao1, Nathan E. Schultz1, Donald G. Truhlar1

Abstract:

We present a new hybrid meta exchange-correlation functional, called M05-2X, for thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a full discussion of the new M05 functional, previously presented in a short communication. The M05 functional was parametrized including both metals and nonm... We present a new hybrid meta exchange-correlation functional, called M05-2X, for thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a full discussion of the new M05 functional, previously presented in a short communication. The M05 functional was parametrized including both metals and nonmetals, whereas M05-2X is a high-nonlocality functional with double the amount of nonlocal exchange (2X) that is parametrized only for nonmetals. In particular, M05 was parametrized against 35 data values, and M05-2X is parametrized against 34 data values. Both functionals, along with 28 other functionals, have been comparatively assessed against 234 data values:  the MGAE109/3 main-group atomization energy database, the IP13/3 ionization potential database, the EA13/3 electron affinity database, the HTBH38/4 database of barrier height for hydrogen-transfer reactions, five noncovalent databases, two databases involving metal−metal and metal−ligand bond energies, a dipole moment databas... read more read less

Topics:

Thermochemistry (52%)52% related to the paper
View PDF
3,246 Citations
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Frequently asked questions

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3. Can I cite my article in multiple styles in Journal of Chemical Theory and Computation?

Of course! We support all the top citation styles, such as APA style, MLA style, Vancouver style, Harvard style, and Chicago style. For example, when you write your paper and hit autoformat, our system will automatically update your article as per the Journal of Chemical Theory and Computation citation style.

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12. Is Journal of Chemical Theory and Computation's impact factor high enough that I should try publishing my article there?

To be honest, the answer is no. The impact factor is one of the many elements that determine the quality of a journal. Few of these factors include review board, rejection rates, frequency of inclusion in indexes, and Eigenfactor. You need to assess all these factors before you make your final call.

13. What is Sherpa RoMEO Archiving Policy for Journal of Chemical Theory and Computation?

SHERPA/RoMEO Database

We extracted this data from Sherpa Romeo to help researchers understand the access level of this journal in accordance with the Sherpa Romeo Archiving Policy for Journal of Chemical Theory and Computation. The table below indicates the level of access a journal has as per Sherpa Romeo's archiving policy.

RoMEO Colour Archiving policy
Green Can archive pre-print and post-print or publisher's version/PDF
Blue Can archive post-print (ie final draft post-refereeing) or publisher's version/PDF
Yellow Can archive pre-print (ie pre-refereeing)
White Archiving not formally supported
FYI:
  1. Pre-prints as being the version of the paper before peer review and
  2. Post-prints as being the version of the paper after peer-review, with revisions having been made.

14. What are the most common citation types In Journal of Chemical Theory and Computation?

The 5 most common citation types in order of usage for Journal of Chemical Theory and Computation are:.

S. No. Citation Style Type
1. Author Year
2. Numbered
3. Numbered (Superscripted)
4. Author Year (Cited Pages)
5. Footnote

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16. Can I download Journal of Chemical Theory and Computation in Endnote format?

Yes, SciSpace provides this functionality. After signing up, you would need to import your existing references from Word or Bib file to SciSpace. Then SciSpace would allow you to download your references in Journal of Chemical Theory and Computation Endnote style according to Elsevier guidelines.

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