JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects

Enhancing the photoresponse by CdSe‐Dye‐TiO2‐based multijunction systems for efficient dye‐sensitized solar cells: A theoretical outlook

DelPhi Suite: New Developments and Review of Functionalities

Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach

Efficient optimization of natural resonance theory weightings and bond orders by gram‐based convex programming

Dark Web and Its Impact in Online Anonymity and Privacy: A Critical Analysis and Review

On the geometry dependence of tuned‐range separated hybrid functionals

Coordination chemistry of Zn2+ with Sal(ph)en ligands: Tetrahedral coordination or penta‐coordination? a DFT analysis

Description of noncovalent interactions involving π‐system with high precision: An assessment of RPA, MP2, and DFT‐D methods

Extending spin‐symmetry projected coupled‐cluster to large model spaces using an iterative null‐space projection technique

Vorticity: Simplifying the analysis of the current density

Fluxional bonds in quasi‐planar B182− and half‐sandwich MB18− (M = K, Rb, and Cs)

Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor

Donor→acceptor coordination interactions in 1,3‐bis(NHC)triazenyl Cations: An electronic structure analysis

Secondary structure analysis of peptides with relevance to iron–sulfur cluster nesting

Efficient singular‐value decomposition of the coupled‐cluster triple excitation amplitudes

Application of a semi‐empirical dispersion correction for modeling water clusters

DiTe2: Calculating the diffusion tensor for flexible molecules

Remarkable shifts of Csp2‐H and O‐H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes

Substitution effects on olefin epoxidation catalyzed by Oxoiron(IV) porphyrin π‐cation radical complexes: A dft study

Performance of the VBSCF method for pericyclic and π bond shift reactions

A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde

Benzenoid rings resonance energies and local aromaticity of benzenoid hydrocarbons

Physical nature of silane⋯carbene dimers revealed by state‐of‐the‐art ab initio calculations

The planarity of heteroatom analogues of benzene: Energy component analysis and the planarization of hexasilabenzene

Development of an ATP force field for coarse‐grained simulation of ATPases and its application to the maltose transporter

A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles

Hydrogen bond donors and acceptors are generally depolarized in α‐helices as revealed by a molecular tailoring approach

Computational Assessment of MLCT versus MC Stabilities in First‐to‐Third‐Row d6 Pseudo‐Octahedral Transition Metal Complexes

Isothiirane: A Molecular Structure Dilemma Resolved

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

Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC‐CI and TD‐DFT Study

Broad Band Microstrip Patch Antenna Based on Foam-Filled and One Open Slot on Backward of Radiating Layer

Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies

Improved CoSaMP Reconstruction Algorithm Based on Residual Update

Temperature–pressure shuffling outlier flooding method enhances the conformational sampling of proteins

Propagation Characteristics of Electromagnetic Wave in Seawater Channel for Submerged Buoy

Correlated Extra Reductions Defeat Fixed Window Exponentiation

System Implementation Failures in the ERP Development Process

A Clustering Approach for Customer Billing Prediction in Mall: A Machine Learning Mechanism

A Novel Method for Night-Time Single Image Dehazing

Interaction of Metamitron and Fenhexamid with Ca2+‐Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study

An Efficient Identity-Based Homomorphic Broadcast Encryption

Issue Information

Dynamic relaying properties of a β‐turn peptide in long‐range electron transfer

Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange

Issue Information