This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
这本杰出的杂志发表的文章涉及计算化学的各个方面：分析、生物、无机、有机、物理和材料。《计算化学杂志》介绍了原创性研究、理论和方法的当代发展以及最先进的应用。该杂志的计算领域包括从头算和半经验量子力学、密度泛函理论、分子力学、分子动力学、统计力学、化学信息学、生物分子结构预测、分子设计和生物信息学。
Scaling molecular dynamics beyond 100,000 processor cores for large‐scale biophysical simulations
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25840
Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25787
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25832
Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25539
Enhancing the photoresponse by CdSe‐Dye‐TiO2‐based multijunction systems for efficient dye‐sensitized solar cells: A theoretical outlook
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.26019
DelPhi Suite: New Developments and Review of Functionalities
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.26006
Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25841
Efficient optimization of natural resonance theory weightings and bond orders by gram‐based convex programming
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25855
Dark Web and Its Impact in Online Anonymity and Privacy: A Critical Analysis and Review
来源期刊：Journal of Computational ChemistryDOI：10.4236/JCC.2019.73004
On the geometry dependence of tuned‐range separated hybrid functionals
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25868
Coordination chemistry of Zn2+ with Sal(ph)en ligands: Tetrahedral coordination or penta‐coordination? a DFT analysis
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25755
Description of noncovalent interactions involving π‐system with high precision: An assessment of RPA, MP2, and DFT‐D methods
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25817
Extending spin‐symmetry projected coupled‐cluster to large model spaces using an iterative null‐space projection technique
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25587
Vorticity: Simplifying the analysis of the current density
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.26018
Fluxional bonds in quasi‐planar B182− and half‐sandwich MB18− (M = K, Rb, and Cs)
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25782
Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.26033
Donor→acceptor coordination interactions in 1,3‐bis(NHC)triazenyl Cations: An electronic structure analysis
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25872
Secondary structure analysis of peptides with relevance to iron–sulfur cluster nesting
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25741
Efficient singular‐value decomposition of the coupled‐cluster triple excitation amplitudes
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25788
Application of a semi‐empirical dispersion correction for modeling water clusters
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25596
DiTe2: Calculating the diffusion tensor for flexible molecules
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25742
Remarkable shifts of Csp2‐H and O‐H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25793
Substitution effects on olefin epoxidation catalyzed by Oxoiron(IV) porphyrin π‐cation radical complexes: A dft study
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25831
Performance of the VBSCF method for pericyclic and π bond shift reactions
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25729
A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25595
Benzenoid rings resonance energies and local aromaticity of benzenoid hydrocarbons
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25760
Physical nature of silane⋯carbene dimers revealed by state‐of‐the‐art ab initio calculations
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.26043
The planarity of heteroatom analogues of benzene: Energy component analysis and the planarization of hexasilabenzene
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25743
Development of an ATP force field for coarse‐grained simulation of ATPases and its application to the maltose transporter
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25861
A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25373
Hydrogen bond donors and acceptors are generally depolarized in α‐helices as revealed by a molecular tailoring approach
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25859
Computational Assessment of MLCT versus MC Stabilities in First‐to‐Third‐Row d6 Pseudo‐Octahedral Transition Metal Complexes
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.26014
Isothiirane: A Molecular Structure Dilemma Resolved
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25758
Insight into spin–orbital interaction using MCSCF method: A special analysis of the 1Σg+ electronic state in C2 and the linear polyacetylenic C4 and C6
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25814
Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC‐CI and TD‐DFT Study
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25553
Broad Band Microstrip Patch Antenna Based on Foam-Filled and One Open Slot on Backward of Radiating Layer
来源期刊：Journal of Computational ChemistryDOI：10.4236/JCC.2019.76003
Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25568
Improved CoSaMP Reconstruction Algorithm Based on Residual Update
来源期刊：Journal of Computational ChemistryDOI：10.4236/JCC.2019.76002
Temperature–pressure shuffling outlier flooding method enhances the conformational sampling of proteins
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25806
Propagation Characteristics of Electromagnetic Wave in Seawater Channel for Submerged Buoy
来源期刊：Journal of Computational ChemistryDOI：10.4236/jcc.2019.710007
Correlated Extra Reductions Defeat Fixed Window Exponentiation
来源期刊：Journal of Computational ChemistryDOI：10.4236/jcc.2019.710016
System Implementation Failures in the ERP Development Process
来源期刊：Journal of Computational ChemistryDOI：10.4236/jcc.2019.712011
A Clustering Approach for Customer Billing Prediction in Mall: A Machine Learning Mechanism
来源期刊：Journal of Computational ChemistryDOI：10.4236/JCC.2019.73006
A Novel Method for Night-Time Single Image Dehazing
来源期刊：Journal of Computational ChemistryDOI：10.4236/jcc.2019.711006
Interaction of Metamitron and Fenhexamid with Ca2+‐Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25799
An Efficient Identity-Based Homomorphic Broadcast Encryption
来源期刊：Journal of Computational ChemistryDOI：10.4236/jcc.2019.72002
Issue Information
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25452
Dynamic relaying properties of a β‐turn peptide in long‐range electron transfer
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25541
Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.26056
Issue Information
来源期刊：Journal of Computational ChemistryDOI：10.1002/jcc.25448
