Journal of Computational Chemistry

Items from 1 to 12 out of 12 results

article

Front Cover

Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, more

Journal of Computational Chemistry > 45 > 14 > C1 - C1

The cover image is based on the Research Article Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes by Andreas J. Achazi et al., https://doi.org/10.1002/jcc.27299

article

Limiting factors in the accuracy of DFT calculation for redox potentials

Bun Chan

Journal of Computational Chemistry > 45 > 14 > 1177 - 1186

In the present study, we have investigated factors affecting the accuracy of computational chemistry calculation of redox potentials, namely the gas‐phase ionization energy (IE) and electron affinity (EA), and the continuum solvation effect. In general, double‐hybrid density functional theory methods yield IEs and EAs that are on average within ~0.1 eV of our high‐level W3X‐L benchmark, with the best...

article

Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge₆ cluster anions

Jia‐Ming Zhang, Huai‐Qian Wang, Hui‐Fang Li, Xun‐Jie Mei, more

Journal of Computational Chemistry > 45 > 14 > 1087 - 1097

A series of pentagonal bipyramidal anionic germanium clusters doped with heavy rare earth elements,

{REGe}_{6}^{-}

(RE = Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu), have been identified at the PBE0/def2‐TZVP level using density functional theory (DFT). Our findings reveal that the centrally doped pentagonal ring structure demonstrates enhanced stability and heightened aromaticity due to its uniform bonding characteristics...

article

Advances in machine learning with chemical language models in molecular property and reaction outcome predictions

Manajit Das, Ankit Ghosh, Raghavan B. Sunoj

Journal of Computational Chemistry > 45 > 14 > 1160 - 1176

Molecular properties and reactions form the foundation of chemical space. Over the years, innumerable molecules have been synthesized, a smaller fraction of them found immediate applications, while a larger proportion served as a testimony to creative and empirical nature of the domain of chemical science. With increasing emphasis on sustainable practices, it is desirable that a target set of molecules...

article

Does the radical GPRI strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general‐purpose reactivity indicator

Yoshio Barrera, James S. M. Anderson

Journal of Computational Chemistry > 45 > 14 > 1152 - 1159

The reactivity of 22 unsaturated molecules undergoing attack by a methyl radical (⋅CH₃) have been elucidated using the condensed radical general‐purpose reactivity indicator (condensed radical GPRI) appropriate for relatively nucleophilic or electrophilic molecules. Using the appropriate radical GPRI equation for electrophilic attack or nucleophilic radical attack, seven different population schemes...

article

Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes

Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, more

Journal of Computational Chemistry > 45 > 14 > 1112 - 1129

Benzo[d]‐X‐zolyl‐pyridinyl (XO, S, NH) radicals represent a promising class of redox‐active molecules for organic batteries. We present a multistep screening procedure to identify the most promising radical candidates. Experimental investigations and highly correlated wave function‐based calculations are performed to determine benchmark redox potentials. Based on these, the accuracies of different...

article

Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages

Ahmed Shaalan Alag, Péter G. Szalay, Attila Tajti

Journal of Computational Chemistry > 45 > 14 > 1078 - 1086

The electronic excitations of conformationally constrained bithiophene cage systems as previously investigated by Lewis et al. (J. Am. Chem. Soc. 143, 18548 (2021)) are revisited, employing the correlated ab initio Scaled Opposite‐Spin Algebraic Diagrammatic Construction Second Order electronic structure method. Quantitative descriptors are determined to assess the extent of charge transfer between...

article

CO₂ reduction using aluminum hydride: Generation of in‐situ frustrated Lewis pairs and small molecule activation therein

Himangshu Mondal, Pratim Kumar Chattaraj

Journal of Computational Chemistry > 45 > 14 > 1098 - 1111

CO₂ reduction is appealing for the long‐term production of high‐value fuels and chemicals. Herein, using density functional theory (DFT) based calculations, we study the CO₂ reduction pathway to formic acid using aluminum hydride and phosphine derivatives. Our primary focus is on aluminum hydride derivatives, aimed at improving the efficiency of the CO₂ reduction process. Substituents with σ‐donating...

article

A neural network potential based on pairwise resolved atomic forces and energies

Jas Kalayan, Ismaeel Ramzan, Christopher D. Williams, Richard A. Bryce, more

Journal of Computational Chemistry > 45 > 14 > 1143 - 1151

Molecular simulations have become a key tool in molecular and materials design. Machine learning (ML)‐based potential energy functions offer the prospect of simulating complex molecular systems efficiently at quantum chemical accuracy. In previous work, we have introduced the ML‐based PairF‐Net approach to neural network potentials, that adopts a pairwise interatomic scheme to predicting forces within...

article

Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs $_{2}$ UO $_{2}$ Cl $_{4}$ and UCl $_{4}$ crystals

Filippo Bodo, Alessandro Erba, Elfi Kraka, Renaldo T. Moura

Journal of Computational Chemistry > 45 > 14 > 1130 - 1142

The Local Vibrational Mode Analysis, initially applied to diverse molecular systems, was extended to periodic systems in 2019. This work introduces an enhanced version of the LModeA software, specifically designed for the comprehensive analysis of two and three‐dimensional periodic structures. Notably, a novel interface with the Crystal package was established, enabling a seamless transition from...

article

Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF $_{3}$ as a model system

F. Pascale, P. D'Arco, S. Lebègue, R. Dovesi

Journal of Computational Chemistry > 45 > 14 > 1067 - 1077

The KScF

_{3}

perovskite has been used as a model for investigating the relative importance of the Jahn‐Teller (JT) lift of degeneracy, the ScF

_{6}

octahedra rotation (OR), and the quadrupole‐quadrupole interaction linked to different occupancy of the Sc t

_{2 g}

subshell in various sites of the unit cell (orbital ordering, OO). The group‐subgroup sequence

P m \bar{3} m

P \frac{4}{m} m m

P \frac{4}{m} b m

, and

P n m a

, supplemented by

C m m

...

article

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Journal of Computational Chemistry > 45 > 14 > 1061 - 1066

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Keywords

DENSITY FUNCTIONAL THEORY (2)
DFT (2)
MACHINE LEARNING (2)
ACTIVATION STRAIN MODEL (1)
AROMATICITY (1)
ARYLENE CAGES (1)
BITHIOPHENE (1)
BOND STRENGTH (1)
CHARGE TRANSFER (1)
CHEMICAL BONDING (1)
CHEMICAL REACTIONS (1)
CHEMICAL REACTIVITY (1)
CONCEPTUAL DENSITY FUNCTIONAL THEORY (1)
CONFORMATION (1)
CONTINUUM SOLVATION (1)
CRYSTALLINE SYSTEMS (1)
DENSITY FUNCTIONAL CALCULATION (1)
DFT COMPUTATION (1)
ELECTRON AFFINITY (1)
EXCITED STATES (1)
FLP (1)
FUKUI FUNCTION (1)
GENERAL‐PURPOSE REACTIVITY INDICATOR (1)
IONIZATION ENERGY (1)
JAHN‐TELLER DEFORMATION (1)
KSCF 3 PEROVSKITE (1)
LANGUAGE MODELS (1)
LOCAL VIBRATIONAL MODE ANALYSIS (1)
MAGNETIC MOMENT (1)
MAGNETIC ORDERING (1)
MOLECULAR DYNAMICS (1)
MULTI‐STEP SCREENING (1)
OCTAHEDRA ROTATION (1)
ORBITAL ORDERING (1)
ORGANIC REDOX FLOW BATTERY (1)
PHASE TRANSITION (1)
PHOTOELECTRON SPECTRA (1)
PIO AND EDA‐NOCV (1)
POLYMER‐BASED BATTERIES (1)
POTENTIALS (1)
RADICAL ADDITION REACTIONS (1)
REDOX POTENTIAL (1)
REGRESSION (1)
SOS‐ADC(2) (1)
TRIAZINE (1)
URANIUM‐BASED MATERIALS (1)
VIOLOGEN (1)
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