The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry.JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem.Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.
《理论与计算化学杂志》（JTCC）是一本国际性的跨学科期刊，旨在全面报道不断扩展的理论与计算化学领域的最新研究进展和应用。JTCC定期发表有关新方法、软件、网络服务器和数据库开发的文章和评论。现有的理论和计算方法的应用对重要问题产生了重要的新见解，也是受欢迎的。鼓励发表联合计算和实验研究的论文。该杂志将不考虑报告用现有软件包直接计算分子性质而不解决重大科学问题的手稿。该杂志涵盖的领域包括分子动力学、计算机辅助分子设计、模拟突变对大分子稳定性和动力学的影响、量子力学、统计力学和其他相关主题。
Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of para-nitroaniline
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500305
Computational studies, NMR, Raman and infrared spectral analysis of centrosymmetric (2Z,4Z)-Hexa-2,4-dienedinitrile
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500111
Geometrical, vibrational and physical properties of polyvinyl chloride nanocomposites: Molecular modeling approach
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500378
Experimental FTIR and theoretical investigation of the molecular structure and vibrational spectra of acetanilide using DFT and dispersion correction to DFT
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500093
Discovery of novel anaplastic lymphoma kinase inhibitors: Structure and energy-based pharmacophore strategy
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500147
The mutual noncovalent interactions based on metallophilic cluster and anions: A theoretical investigation of the molecular structure and spectroscopic properties of Host–Guest complexes
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500287
Improving protein–ligand binding prediction by considering the bridging water molecules in Autodock
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500275
First-principles investigations of the stability and electronic properties of fluorinated Janus MoSSe monolayer
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S021963361950024X
Relation between the NMR data and the pseudorotational free-energy profile for oxolane
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500123
Application of periodic density functional theory calculations for exploring copper(II) coordination effects on the mesophase behavior of p - N -alkoxybenzoic acids
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500068
Modeling pKas of unfolded proteins to probe structural models of unfolded state
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500202
Tuning of optoelectronic properties of triphenylamines-based donor materials for organic solar cells
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500366
Spectral and quantum chemical analysis of ethyl 4-[3-(adamantan-1-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazole-1-yl]methylpiperazine-1-carboxylate
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500299
DFT and QSAR investigations of substituent effects in pyrazolooxazine derivatives: Activity prediction
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500019
A DFT mechanistic, thermodynamic and kinetic study on the reaction of 1, 3, 5-trihydroxybenzene and 2, 4, 6-trihydroxyacetophenone with •OOH in different media
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500238
Improving ensemble docking for drug discovery by machine learning
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619200013
A DFT mechanistic and kinetic study on the reaction of phloroglucinol with •OH in different media: Hydrogen atom transfer versus oxidation
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500172
Theoretical investigation on the photoelectrochemical anticorrosion mechanism of SnO2–TiO2 nanotube
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500160
Aluminum adsorption on graphene: Theoretical study of dispersion effects
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500196
Pharmacophore modeling, 3D-QSAR and molecular docking studies of quinazolines and aminopyridines as selective inhibitors of inducible nitric oxide synthase
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500020
Theoretical study on nanostructural modifications of the Si(111) surface
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500056
Thermodynamics of Helix formation in small peptides of varying length in vacuo, implicit solvent and explicit solvent: Comparison between AMBER force fields
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500159
Structure–Activity relationship studies of two dietary flavonoids and their Nitric Oxide Synthase inhibition activity by spectroscopic and quantum/classical computational techniques
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500317
Comparing statistical predictions of quantum particle transit times in molecular systems to experimental measurements
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500391
Characterizing the interaction modes of PAR4 receptor with agonist and antagonist by molecular simulation approach
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500081
Switchable second-order nonlinear optical response of platinum-sensitized dithienylethenes
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500226
Basis set convergence of binding energy with and without CP-correction utilizing PBE0 method: A benchmark study of X2 (X=Ge, As, Se, Sc, Ti, V, Cr, Mn, Co, Cu, Zn)
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500342
A valence bond study of the activation of methyl halides bonds by electric fields
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S021963361950007X
In silico modeling and in vitro activity of vitexin and isovitexin against SGLT2
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500354
Insights into the inhibitory mechanism and molecular interaction of novel alkaloids from Beilschmiedia glabra with lipoxygenase and acetylcholinesterase
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s021963361950038x
Revisiting the von Neumann–Wigner noncrossing rule and validity of a dynamic correlation diagram method
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500135
[2+1] Additions of (n,0)(n=6−10) single-walled carbon nanotubes with di-vacancies based on defect curvature: A first-principles study
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500044
A periodic density functional theory study of adsorption of CO2 on anorthite (001) surface and effect of water
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S021963361950010X
New Cu(II)-bearing coordination polymer: Crystal structure, molecular docking, and protective activity on coronary heart disease by reducing ROS production
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500329
Study of CXCR4 chemokine receptor inhibitors using QSPR and molecular docking methodologies
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500184
First-principle study of SO2 adsorption on Fe/Co-doped vacancy defected single-walled (8, 0) carbon nanotubes in sensor applications
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500251
E-pharmacophore hypothesis strategy to discover potent inhibitor for influenza treatment
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500214
Prediction of the half-lives of polychlorinated biphenyls based on the IEF-PCM calculations
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/s0219633619500330
Adsorption of Cu2+ and Mg2+ ions on silica gel derived from rice hulls ash: Experimental and theoretical studies
来源期刊：Journal of Theoretical and Computational ChemistryDOI：10.1142/S0219633619500263
