International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 13

Impact Factor: 2.184

ISI Journal Citation Reports © Ranking: 2015: 17/35 (Physics Atomic Molecular & Chemical); 19/101 (Mathematics Interdisciplinary Applications); 77/144 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. eQE: An open-source density functional embedding theory code for the condensed phase

    Alessandro Genova, Davide Ceresoli, Alisa Krishtal, Oliviero Andreussi, Robert A. DiStasio Jr and Michele Pavanello

    Version of Record online: 26 MAY 2017 | DOI: 10.1002/qua.25401

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    The embedded Quantum ESPRESSO (eQE) code (available at http://eqe.rutgers.edu) is a generalization of the open-source quantum ESPRESSO (QE) suite of programs. eQE represents a novel implementation of the frozen density embedding formulation of subsystem Density Functional Theory that is specifically designed to enable ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems containing 1000s of atoms. eQE features very favorable strong parallel scaling in very large simulations of several different condensed matter systems.

  2. Computational study of pH-responsive di-lanthanide complexes

    Joseph Senan O'Brien, Matthew J. Allen and Gerardo Andrés Cisneros

    Version of Record online: 26 MAY 2017 | DOI: 10.1002/qua.25406

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    Lanthanide complexes have found extensive use as luminescent probes for biological and medical investigations. The pKa of all isomers of di-lanthanum complexes have been calculated to investigate the possible reason for the observed pH-dependent luminescence decay of a related complex. Results suggest that only one protonation event (anionic to neutral species) may be involved and provide insights into structural changes and possible reasons for the luminescence quenching.

  3. Volterra inverse scattering series method for one-dimensional quantum barrier scattering

    Chia-Chun Chou, Jie Yao and Donald J. Kouri

    Version of Record online: 19 MAY 2017 | DOI: 10.1002/qua.25403

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    The Volterra inverse scattering series method is developed to obtain the interaction potential for quantum barrier scattering problems. The Lippmann–Schwinger equation is renormalized from a Fredholm to a Volterra integral equation. The Volterra inverse scattering series is derived for the reflection and transmission amplitudes. Each term of the interaction potential is computed using the scattering amplitude and the Volterra Green's function. Computational results indicate that the Volterra series can significantly reduce computational effort.

  4. Charge-transfer-to-solvent absorption spectra of I(H2O)3–5 at a finite temperature via simulation

    Mong-Feng Chiou and Wen-Shyan Sheu

    Version of Record online: 12 MAY 2017 | DOI: 10.1002/qua.25404

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    Understanding the interaction between reactants and solvent molecules is a key step to comprehend reactions in clusters and solutions. Charge-transfer-to-solvent (CTTS) spectra of simple anions are employed as an important tool to explore the interactions between anions and solvent molecules. CTTS spectra of I(H2O)3–5 species can be simulated at finite temperature by means of ab initio molecular dynamics.

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    Quantum chemical design of rotary molecular motors

    Baswanth Oruganti, Jun Wang and Bo Durbeej

    Version of Record online: 12 MAY 2017 | DOI: 10.1002/qua.25405

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    The Nobel Prize in Chemistry 2016 was awarded to Jean-Pierre Sauvage, Sir J. Fraser Stoddart and Bernard L. Feringa “for the design and synthesis of molecular machines.” In this tutorial review, we describe how quantum chemical research over the last few years has provided guidelines and insights for improving the performance of synthetic rotary molecular motors, a type of molecular machines with the ability to convert energy into directed rotary motion.

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