for Journals by Title or ISSN
for Articles by Keywords
help
  Subjects -> CHEMISTRY (Total: 845 journals)
    - ANALYTICAL CHEMISTRY (51 journals)
    - CHEMISTRY (595 journals)
    - CRYSTALLOGRAPHY (21 journals)
    - ELECTROCHEMISTRY (25 journals)
    - INORGANIC CHEMISTRY (41 journals)
    - ORGANIC CHEMISTRY (45 journals)
    - PHYSICAL CHEMISTRY (67 journals)

CHEMISTRY (595 journals)                  1 2 3 | Last

Showing 1 - 200 of 735 Journals sorted alphabetically
2D Materials     Hybrid Journal   (Followers: 8)
Accreditation and Quality Assurance: Journal for Quality, Comparability and Reliability in Chemical Measurement     Hybrid Journal   (Followers: 26)
ACS Catalysis     Full-text available via subscription   (Followers: 34)
ACS Chemical Neuroscience     Full-text available via subscription   (Followers: 18)
ACS Combinatorial Science     Full-text available via subscription   (Followers: 23)
ACS Macro Letters     Full-text available via subscription   (Followers: 24)
ACS Medicinal Chemistry Letters     Full-text available via subscription   (Followers: 39)
ACS Nano     Full-text available via subscription   (Followers: 246)
ACS Photonics     Full-text available via subscription   (Followers: 11)
ACS Synthetic Biology     Full-text available via subscription   (Followers: 21)
Acta Chemica Iasi     Open Access   (Followers: 2)
Acta Chimica Sinica     Full-text available via subscription   (Followers: 1)
Acta Chimica Slovaca     Open Access   (Followers: 1)
Acta Chromatographica     Full-text available via subscription   (Followers: 9)
Acta Facultatis Medicae Naissensis     Open Access  
Acta Metallurgica Sinica (English Letters)     Hybrid Journal   (Followers: 5)
Acta Scientifica Naturalis     Open Access   (Followers: 2)
adhäsion KLEBEN & DICHTEN     Hybrid Journal   (Followers: 5)
Adhesion Adhesives & Sealants     Hybrid Journal   (Followers: 8)
Adsorption Science & Technology     Full-text available via subscription   (Followers: 5)
Advanced Functional Materials     Hybrid Journal   (Followers: 51)
Advanced Science Focus     Free   (Followers: 3)
Advances in Chemical Engineering and Science     Open Access   (Followers: 56)
Advances in Chemical Science     Open Access   (Followers: 13)
Advances in Chemistry     Open Access   (Followers: 15)
Advances in Colloid and Interface Science     Full-text available via subscription   (Followers: 18)
Advances in Drug Research     Full-text available via subscription   (Followers: 22)
Advances in Enzyme Research     Open Access   (Followers: 9)
Advances in Fluorine Science     Full-text available via subscription   (Followers: 8)
Advances in Fuel Cells     Full-text available via subscription   (Followers: 16)
Advances in Heterocyclic Chemistry     Full-text available via subscription   (Followers: 9)
Advances in Materials Physics and Chemistry     Open Access   (Followers: 21)
Advances in Nanoparticles     Open Access   (Followers: 15)
Advances in Organometallic Chemistry     Full-text available via subscription   (Followers: 15)
Advances in Polymer Science     Hybrid Journal   (Followers: 41)
Advances in Protein Chemistry     Full-text available via subscription   (Followers: 17)
Advances in Protein Chemistry and Structural Biology     Full-text available via subscription   (Followers: 20)
Advances in Quantum Chemistry     Full-text available via subscription   (Followers: 5)
Advances in Science and Technology     Full-text available via subscription   (Followers: 12)
African Journal of Bacteriology Research     Open Access  
African Journal of Chemical Education     Open Access   (Followers: 2)
African Journal of Pure and Applied Chemistry     Open Access   (Followers: 7)
Agrokémia és Talajtan     Full-text available via subscription   (Followers: 2)
Alkaloids: Chemical and Biological Perspectives     Full-text available via subscription   (Followers: 3)
AMB Express     Open Access   (Followers: 1)
Ambix     Hybrid Journal   (Followers: 3)
American Journal of Biochemistry and Biotechnology     Open Access   (Followers: 67)
American Journal of Biochemistry and Molecular Biology     Open Access   (Followers: 14)
American Journal of Chemistry     Open Access   (Followers: 27)
American Journal of Plant Physiology     Open Access   (Followers: 14)
American Mineralogist     Hybrid Journal   (Followers: 14)
Analyst     Full-text available via subscription   (Followers: 40)
Angewandte Chemie     Hybrid Journal   (Followers: 199)
Angewandte Chemie International Edition     Hybrid Journal   (Followers: 218)
Annales UMCS, Chemia     Open Access   (Followers: 1)
Annals of Clinical Chemistry and Laboratory Medicine     Open Access   (Followers: 4)
Annual Reports in Computational Chemistry     Full-text available via subscription   (Followers: 3)
Annual Reports Section A (Inorganic Chemistry)     Full-text available via subscription   (Followers: 4)
Annual Reports Section B (Organic Chemistry)     Full-text available via subscription   (Followers: 8)
Annual Review of Chemical and Biomolecular Engineering     Full-text available via subscription   (Followers: 12)
Annual Review of Food Science and Technology     Full-text available via subscription   (Followers: 15)
Anti-Infective Agents     Hybrid Journal   (Followers: 3)
Antiviral Chemistry and Chemotherapy     Hybrid Journal  
Applied Organometallic Chemistry     Hybrid Journal   (Followers: 7)
Applied Spectroscopy     Full-text available via subscription   (Followers: 23)
Applied Surface Science     Hybrid Journal   (Followers: 28)
Arabian Journal of Chemistry     Open Access   (Followers: 6)
ARKIVOC     Open Access   (Followers: 2)
Asian Journal of Biochemistry     Open Access   (Followers: 1)
Atomization and Sprays     Full-text available via subscription   (Followers: 4)
Australian Journal of Chemistry     Hybrid Journal   (Followers: 7)
Autophagy     Hybrid Journal   (Followers: 2)
Avances en Quimica     Open Access   (Followers: 1)
Biochemical Pharmacology     Hybrid Journal   (Followers: 10)
Biochemistry     Full-text available via subscription   (Followers: 310)
Biochemistry Insights     Open Access   (Followers: 6)
Biochemistry Research International     Open Access   (Followers: 6)
BioChip Journal     Hybrid Journal  
Bioinorganic Chemistry and Applications     Open Access   (Followers: 9)
Bioinspired Materials     Open Access   (Followers: 5)
Biointerface Research in Applied Chemistry     Open Access   (Followers: 2)
Biointerphases     Open Access   (Followers: 1)
Biology, Medicine, & Natural Product Chemistry     Open Access   (Followers: 1)
Biomacromolecules     Full-text available via subscription   (Followers: 19)
Biomass Conversion and Biorefinery     Partially Free   (Followers: 10)
Biomedical Chromatography     Hybrid Journal   (Followers: 6)
Biomolecular NMR Assignments     Hybrid Journal   (Followers: 3)
BioNanoScience     Partially Free   (Followers: 5)
Bioorganic & Medicinal Chemistry     Hybrid Journal   (Followers: 118)
Bioorganic & Medicinal Chemistry Letters     Hybrid Journal   (Followers: 91)
Bioorganic Chemistry     Hybrid Journal   (Followers: 10)
Biopolymers     Hybrid Journal   (Followers: 18)
Biosensors     Open Access   (Followers: 2)
Biotechnic and Histochemistry     Hybrid Journal   (Followers: 1)
Bitácora Digital     Open Access  
Boletin de la Sociedad Chilena de Quimica     Open Access  
Bulletin of the Chemical Society of Ethiopia     Open Access   (Followers: 2)
Bulletin of the Chemical Society of Japan     Full-text available via subscription   (Followers: 24)
Bulletin of the Korean Chemical Society     Hybrid Journal   (Followers: 1)
C - Journal of Carbon Research     Open Access   (Followers: 3)
Cakra Kimia (Indonesian E-Journal of Applied Chemistry)     Open Access  
Canadian Association of Radiologists Journal     Full-text available via subscription   (Followers: 3)
Canadian Journal of Chemistry     Hybrid Journal   (Followers: 10)
Canadian Mineralogist     Full-text available via subscription   (Followers: 4)
Carbohydrate Research     Hybrid Journal   (Followers: 26)
Carbon     Hybrid Journal   (Followers: 66)
Catalysis for Sustainable Energy     Open Access   (Followers: 7)
Catalysis Reviews: Science and Engineering     Hybrid Journal   (Followers: 8)
Catalysis Science and Technology     Free   (Followers: 7)
Catalysis Surveys from Asia     Hybrid Journal   (Followers: 3)
Catalysts     Open Access   (Followers: 8)
Cellulose     Hybrid Journal   (Followers: 7)
Cereal Chemistry     Full-text available via subscription   (Followers: 4)
ChemBioEng Reviews     Full-text available via subscription   (Followers: 1)
ChemCatChem     Hybrid Journal   (Followers: 8)
Chemical and Engineering News     Free   (Followers: 14)
Chemical Bulletin of Kazakh National University     Open Access  
Chemical Communications     Full-text available via subscription   (Followers: 72)
Chemical Engineering Research and Design     Hybrid Journal   (Followers: 24)
Chemical Research in Chinese Universities     Hybrid Journal   (Followers: 3)
Chemical Research in Toxicology     Full-text available via subscription   (Followers: 20)
Chemical Reviews     Full-text available via subscription   (Followers: 181)
Chemical Science     Open Access   (Followers: 22)
Chemical Technology     Open Access   (Followers: 16)
Chemical Vapor Deposition     Hybrid Journal   (Followers: 5)
Chemical Week     Full-text available via subscription   (Followers: 8)
Chemie in Unserer Zeit     Hybrid Journal   (Followers: 58)
Chemie-Ingenieur-Technik (Cit)     Hybrid Journal   (Followers: 26)
ChemInform     Hybrid Journal   (Followers: 8)
Chemistry & Biodiversity     Hybrid Journal   (Followers: 6)
Chemistry & Biology     Full-text available via subscription   (Followers: 30)
Chemistry & Industry     Hybrid Journal   (Followers: 5)
Chemistry - A European Journal     Hybrid Journal   (Followers: 146)
Chemistry - An Asian Journal     Hybrid Journal   (Followers: 15)
Chemistry and Materials Research     Open Access   (Followers: 20)
Chemistry Central Journal     Open Access   (Followers: 4)
Chemistry Education Research and Practice     Free   (Followers: 5)
Chemistry in Education     Open Access   (Followers: 9)
Chemistry International     Hybrid Journal   (Followers: 2)
Chemistry Letters     Full-text available via subscription   (Followers: 44)
Chemistry of Materials     Full-text available via subscription   (Followers: 255)
Chemistry of Natural Compounds     Hybrid Journal   (Followers: 9)
Chemistry World     Full-text available via subscription   (Followers: 22)
Chemistry-Didactics-Ecology-Metrology     Open Access   (Followers: 1)
ChemistryOpen     Open Access   (Followers: 2)
Chemkon - Chemie Konkret, Forum Fuer Unterricht Und Didaktik     Hybrid Journal  
Chemoecology     Hybrid Journal   (Followers: 4)
Chemometrics and Intelligent Laboratory Systems     Hybrid Journal   (Followers: 15)
Chemosensors     Open Access  
ChemPhysChem     Hybrid Journal   (Followers: 9)
ChemPlusChem     Hybrid Journal   (Followers: 2)
ChemTexts     Hybrid Journal  
CHIMIA International Journal for Chemistry     Full-text available via subscription   (Followers: 2)
Chinese Journal of Chemistry     Hybrid Journal   (Followers: 6)
Chinese Journal of Polymer Science     Hybrid Journal   (Followers: 10)
Chromatographia     Hybrid Journal   (Followers: 24)
Clay Minerals     Full-text available via subscription   (Followers: 10)
Cogent Chemistry     Open Access  
Colloid and Interface Science Communications     Open Access  
Colloid and Polymer Science     Hybrid Journal   (Followers: 10)
Colloids and Surfaces B: Biointerfaces     Hybrid Journal   (Followers: 7)
Combinatorial Chemistry & High Throughput Screening     Hybrid Journal   (Followers: 4)
Combustion Science and Technology     Hybrid Journal   (Followers: 18)
Comments on Inorganic Chemistry: A Journal of Critical Discussion of the Current Literature     Hybrid Journal   (Followers: 2)
Composite Interfaces     Hybrid Journal   (Followers: 6)
Comprehensive Chemical Kinetics     Full-text available via subscription   (Followers: 2)
Comptes Rendus Chimie     Full-text available via subscription  
Comptes Rendus Physique     Full-text available via subscription   (Followers: 1)
Computational and Theoretical Chemistry     Hybrid Journal   (Followers: 9)
Computational Biology and Chemistry     Hybrid Journal   (Followers: 12)
Computational Chemistry     Open Access   (Followers: 2)
Computers & Chemical Engineering     Hybrid Journal   (Followers: 9)
Coordination Chemistry Reviews     Full-text available via subscription   (Followers: 3)
Copernican Letters     Open Access   (Followers: 1)
Critical Reviews in Biochemistry and Molecular Biology     Hybrid Journal   (Followers: 5)
Crystal Structure Theory and Applications     Open Access   (Followers: 4)
CrystEngComm     Full-text available via subscription   (Followers: 13)
Current Catalysis     Hybrid Journal   (Followers: 2)
Current Metabolomics     Hybrid Journal   (Followers: 5)
Current Opinion in Colloid & Interface Science     Hybrid Journal   (Followers: 9)
Current Opinion in Molecular Therapeutics     Full-text available via subscription   (Followers: 17)
Current Research in Chemistry     Open Access   (Followers: 8)
Current Science     Open Access   (Followers: 61)
Dalton Transactions     Full-text available via subscription   (Followers: 23)
Detection     Open Access   (Followers: 2)
Developments in Geochemistry     Full-text available via subscription   (Followers: 2)
Diamond and Related Materials     Hybrid Journal   (Followers: 12)
Dislocations in Solids     Full-text available via subscription  
Doklady Chemistry     Hybrid Journal  
Drying Technology: An International Journal     Hybrid Journal   (Followers: 4)
Eclética Química     Open Access   (Followers: 1)
Ecological Chemistry and Engineering S     Open Access   (Followers: 3)
Ecotoxicology and Environmental Contamination     Open Access  
Educación Química     Open Access   (Followers: 1)
Education for Chemical Engineers     Hybrid Journal   (Followers: 5)
EJNMMI Radiopharmacy and Chemistry     Open Access  
Elements     Full-text available via subscription   (Followers: 3)
Environmental Chemistry     Hybrid Journal   (Followers: 7)
Environmental Chemistry Letters     Hybrid Journal   (Followers: 4)
Environmental Science & Technology Letters     Full-text available via subscription   (Followers: 5)

        1 2 3 | Last

Journal Cover Advances in Quantum Chemistry
  [SJR: 0.478]   [H-I: 32]   [5 followers]  Follow
    
   Full-text available via subscription Subscription journal
   ISSN (Print) 0065-3276
   Published by Elsevier Homepage  [3051 journals]
  • Chapter Three Molecular Properties of Sandwiched Molecules Between
           Electrodes and Nanoparticles
    • Authors: Stine T. Olsen; Asbjørn Bols; Thorsten Hansen; Kurt V. Mikkelsen
      Pages: 53 - 102
      Abstract: Publication date: 2017
      Source:Advances in Quantum Chemistry, Volume 75
      Author(s): Stine T. Olsen, Asbjørn Bols, Thorsten Hansen, Kurt V. Mikkelsen
      We consider two different theoretical methods for investigating molecules sandwiched between electrodes and nanoparticles. One method is a heterogeneous and structured dielectric model for describing the physical situation of a molecule located between electrodes where the molecule is described by quantum mechanics and the electrodes as heterogeneous dielectric media. The interactions between the quantum subsystem and the dielectric media are given by polarization terms that are included in the quantum mechanical equations. The second method is a theoretical method that describes the effects of nanoparticles on molecular properties of molecules, and it is based on a quantum mechanical/molecular mechanics (QM/MM) response method. This method enables us to calculate frequency-dependent molecular properties of molecules interacting with nanoparticles having specific structures. Thereby, we are able to investigate how the specific structures of the nanoparticles affect the molecular properties of the molecules located next to or between nanoparticles. These methods enable us to perform calculations of different electronic and redox states of molecules and their molecular properties between nanoparticles or electrodes. The presented methods make it possible to investigate electron transport in molecular devices.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.03.002
      Issue No: Vol. 75 (2017)
       
  • Chapter Four Criterion for the Validity of D'Alembert's Equations of
           Motion
    • Authors: John W. Perram
      Pages: 103 - 116
      Abstract: Publication date: 2017
      Source:Advances in Quantum Chemistry, Volume 75
      Author(s): John W. Perram
      For mechanical systems subject to time dependent, holonomic constraints, the principle of virtual work is apparently required to derive D'Alembert's equations of motion. This is in contrast to situations where the constraints are time independent, where the equations of motion can be derived by standard arguments using vector calculus and linear algebra. Attempts to apply this method when some of the constraints have an explicit time dependence lead extra terms in the equations of motion. These apparent terms are removed by appealing to the principle of virtual work. In this work we show that, for the cases of universal, revolute, and telescopic joints between two rigid bodies of which one's motion is specified externally, these terms apparently vanish identically when the computer algebra system Mathematica is used. This leads us to provide lengthy but elementary analytic proofs that the extra terms vanish identically for the three cases which, we believe, are exhaustive for real mechanical system.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.03.006
      Issue No: Vol. 75 (2017)
       
  • Chapter Six Switching Activity of Allosteric Modulators Controlled by a
           Cluster of Residues Forming a Pressure Point in the mGluR5 GPCR
    • Authors: Michael Sabio; Sid Topiol
      Pages: 147 - 174
      Abstract: Publication date: 2017
      Source:Advances in Quantum Chemistry, Volume 75
      Author(s): Michael Sabio, Sid Topiol
      X-ray structures for ligand-modulated GPCRs were not available until 2007 and were limited to class A GPCRs. The recent availability of X-ray structures for mGluR5, a class C GPCR, provides a valuable tool for understanding drug action. For mGluR5, pairs of extremely closely related ligands have been shown to have opposite (activating PAM vs inactivating NAM) pharmacological switching effects, which have defied understanding in drug-discovery studies. Using MM and QM calculations, we have identified a cluster of mGluR5 residues that provide a pressure point that is sensitive to these small NAM/PAM differences. These residues reside in the extracellular side of the transmembrane region of the mGluR5 protein on helices 5 and 6, which for class A GPCRs are known to require conformational changes in the intracellular region for activation to occur. We also find that docking studies presented herein provide a clear explanation for the highly efficient mGluR5-NAM MPEP in terms of its interactions with the protein.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.03.003
      Issue No: Vol. 75 (2017)
       
  • Chapter Seven Singlet Fission
    • Authors: Eric A. Buchanan; Zdeněk Havlas; Josef Michl
      Pages: 175 - 227
      Abstract: Publication date: 2017
      Source:Advances in Quantum Chemistry, Volume 75
      Author(s): Eric A. Buchanan, Zdeněk Havlas, Josef Michl
      After a brief review of electronic aspects of singlet fission, we describe a systematic simplification of the frontier orbital (HOMO/LUMO) model of singlet fission and Davydov splitting in a pair of rigid molecules. In both instances, the model includes electron configurations representing local singlet excitation on either chromophore, charge transfer in either direction, and triplet excitation in both chromophores (biexciton). The resulting equations are simple enough to permit complete searches for local extrema of the square of the electronic matrix element and to evaluate the effect of intermolecular interactions on the exoergicity of singlet fission and on the biexciton binding energy in the six-dimensional space of rigid dimer geometries. The procedure is illustrated on results for the six best geometries for dimers of ethylene and of an indigoid heterocycle with 24 carbon, nitrogen, and oxygen atoms.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.03.005
      Issue No: Vol. 75 (2017)
       
  • Chapter Eight Continuum Contributions to Dipole Oscillator-Strength Sum
           Rules for Hydrogen in Finite Basis Sets
    • Authors: Jens Oddershede; John F. Ogilvie; Stephan P.A. Sauer; John R. Sabin
      Pages: 229 - 241
      Abstract: Publication date: 2017
      Source:Advances in Quantum Chemistry, Volume 75
      Author(s): Jens Oddershede, John F. Ogilvie, Stephan P.A. Sauer, John R. Sabin
      Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the convergence toward the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.02.001
      Issue No: Vol. 75 (2017)
       
  • Chapter Nine Features of Nearly Spherical Electronic Systems
    • Authors: Jan Linderberg
      Pages: 243 - 266
      Abstract: Publication date: 2017
      Source:Advances in Quantum Chemistry, Volume 75
      Author(s): Jan Linderberg
      Properties of electronic systems are a principal concern for quantum chemical theory and calculations and are succinctly expressed in terms of various Green functions, also termed propagators or response functions. Spherical symmetry offers simplifications and analytical options that will be explored in this chapter. A proper many-electron theory in the relativistic form is lacking, but the use of the Dirac equation and four-component functions provides certain advantages in the formulation of the electron propagator. Energy functionals are developed for an inhomogeneous system with spherical symmetry. It is also shown how approximate response functions can be obtained for electric and magnetic perturbations.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.02.003
      Issue No: Vol. 75 (2017)
       
  • Electron–Atom and Electron–Molecule Resonances: Some Theoretical
           Approaches Using Complex Scaled Multiconfigurational Methods
    • Authors: Kousik Samanta; Tsednee Tsogbayar; Song Bin Zhang; Danny L. Yeager
      Abstract: Publication date: Available online 12 October 2017
      Source:Advances in Quantum Chemistry
      Author(s): Kousik Samanta, Tsednee Tsogbayar, Song Bin Zhang, Danny L. Yeager
      Electron atom/molecule resonances are temporary bound states in the continuum. We have developed and used some complex scaled multiconfigurational methods for the determination of resonance parameters for electron–atom and electron–molecule systems including open-shell initial and/or final states and highly correlated (nondynamical correlation) atoms and molecules. In the first part of this chapter we present the theoretical background of complex scaling method to study for electron–atom/molecule resonances. Then we discuss the complex scaled multiconfigurational self-consistent field (CMCSCF) method, the complex scaled multiconfigurational spin-tensor electron propagator (CMCSTEP) method, the complex scaled multiconfigurational time-dependent Hartree–Fock (CMCTDHF) method, and a complex scaled multireference configuration interaction (CMR-CI) method. In the second part we discuss our results and compare them with other available theoretical methods and experimental data. CMCSTEP, CMCTDHF, and our CMR-CI all initially use a CMCSCF state. In real space the multiconfigurational spin-tensor electron propagator (MCSTEP) method gives very accurate and reliable ionization potentials and electron affinities. Similar good results for resonances are determined in complex space. We have developed and used CMCTDHF, a complex scaled version of the real space multiconfigurational time-dependent Hartree–Fock (MCTDHF) method to study the electronic excitation energies, transition moments, oscillator strengths, polarizabilities, and other linear response properties for atomic and molecular systems. We also have developed and used a CMR-CI, which employs the multireference orbitals and may be optimized with a CMCSCF state for the bound initial state and somewhat separates “bound” and “continuum” configurations.

      PubDate: 2017-10-14T07:28:24Z
      DOI: 10.1016/bs.aiq.2017.06.006
       
  • Potential Energy Curves for the LiK+ and NaK+ Molecular Ions With the
           Coupled Cluster Method
    • Authors: Monika Musiał; Anna Bewicz; Patrycja Skupin; Stanisław A. Kucharski
      Abstract: Publication date: Available online 30 September 2017
      Source:Advances in Quantum Chemistry
      Author(s): Monika Musiał, Anna Bewicz, Patrycja Skupin, Stanisław A. Kucharski
      The EA-EOM (electron-attachment equation-of-motion) coupled cluster approach provides a description of the states obtained by attachment of a single electron to the reference system. If the reference is assumed to be a doubly ionized cation then the results relate to the cation. In the current work the above scheme is applied to the calculations of potential energy curves for the LiK+ and NaK+ molecular ions adopting as a reference system the doubly ionized structure, i.e., LiK+2 and NaK+2. Such computational strategy benefits from the fact that the closed shell reference (LiK+2 or NaK+2) dissociates into the closed shell fragments (LiK + 2 ⇒ Li+ + K+, NaK + 2 ⇒ Na+ + K+). This is advantageous since the RHF (restricted Hartree–Fock) function can be used as a reference in the whole range of interatomic distances. This scheme offers a first principle method without any model or effective potential parameters for the description of the bond-breaking processes. Moreover, the scalar relativistic effects are included by adding appropriate terms of the DK (Douglas–Kroll) Hamiltonian to the one-electron integrals.

      PubDate: 2017-10-05T05:27:37Z
      DOI: 10.1016/bs.aiq.2017.07.006
       
  • 4-Center STO Interelectron Repulsion Integrals With Coulomb Sturmians
    • Authors: James E. Avery; John S. Avery
      Abstract: Publication date: Available online 28 September 2017
      Source:Advances in Quantum Chemistry
      Author(s): James E. Avery, John S. Avery
      We present a method for evaluating 4-center electron repulsion integrals (ERI) for Slater-type orbitals by way of expansions in terms of Coulomb Sturmians. The ERIs can then be evaluated using our previously published methods for rapid evaluation of Coulomb Sturmians through hyperspherical harmonics. Numerical investigations are made of the efficiency in 1- and 2-center cases where the exact integrals can be evaluated.

      PubDate: 2017-10-05T05:27:37Z
      DOI: 10.1016/bs.aiq.2017.07.005
       
  • Local Effective Hartree–Fock Potentials Obtained by the Depurated
           Inversion Method
    • Authors: Alejandra M.P. Mendez; Darío M. Mitnik; Jorge E. Miraglia
      Abstract: Publication date: Available online 22 September 2017
      Source:Advances in Quantum Chemistry
      Author(s): Alejandra M.P. Mendez, Darío M. Mitnik, Jorge E. Miraglia
      In this work we show the results of a numerical experiment performed on the Hartree–Fock (HF) wave functions in order to understand the relationship between the positions of the orbital nodes and the inflection points (zeros of their second derivative). This analysis is equivalent to investigating the existence of a physical one-electron local potential representing the interactions between the electrons. We found that with successive improvements in the quality of the numerical methods, the nodes and the inflection points systematically become closer. When the nodes coincide exactly with the inflection points, the existence of an effective local potential would be proven. However, this requirement cannot be fulfilled unless an explicit constraint (missing in the standard method) is incorporated into the HF procedure. The depurated inversion method (DIM) was devised to obtain detailed nl-orbital potentials for atoms and molecules. The method is based on the inversion of Kohn–Sham-type equations, followed by a further careful optimization which eliminates singularities and also ensures the fulfillment of the appropriate boundary conditions. The orbitals resulting from these potentials have their internal inflection points located exactly at the nodes. In this way, the DIM can be employed to obtain effective potentials that accurately reproduce the HF orbitals.

      PubDate: 2017-09-27T04:15:12Z
      DOI: 10.1016/bs.aiq.2017.07.004
       
  • Per-Olov Löwdin's Impact on a “Lost Son”
    • Authors: Michael Hehenberger
      Abstract: Publication date: Available online 15 September 2017
      Source:Advances in Quantum Chemistry
      Author(s): Michael Hehenberger
      Per-Olov Löwdin was an influential scientific leader who created and led summer schools in the Scandinavian mountains, organized the Florida Sanibel Symposia, edited Scientific Journals, and influenced a generation of students and fellow quantum chemists. Despite spending “only” 10 years close to him, the remaining professional life of the author, outside Quantum Chemistry, was highly impacted by Löwdin's charismatic personality. Even when working on engineering problems and formulating IBM's cheminformatics and bioinformatics initiatives, the author was constantly reminded of lessons learned during his years as a junior member of the Uppsala Quantum Chemistry Group. In particular, Löwdin had a rare ability to attract outstanding scientists to his events. After a few remarks regarding IBM's historic contributions to information technology, the author finally introduces a newly started High Mountain Genetics project. The project promises to combine Per-Olov Löwdin's and the author's shared love for the mountains with their passion for science. This chapter also includes a number of rare photographs, featuring Löwdin, taken during the years 1975–78.

      PubDate: 2017-09-20T13:08:06Z
      DOI: 10.1016/bs.aiq.2017.07.003
       
  • Configuration Interaction Study of the 3P Ground State of the Carbon Atom
    • Authors: María Belén Ruiz; Robert Tröger
      Abstract: Publication date: Available online 31 August 2017
      Source:Advances in Quantum Chemistry
      Author(s): María Belén Ruiz, Robert Tröger
      Configuration Interaction (CI) calculations on the ground state of the C-atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One set of exponents is optimized for the whole expansion. Using some computational techniques to increase efficiency, our computer program is able to perform partially parallelized runs of 1000 configuration term functions within a few minutes. With the optimized computer program we were able to test a large number of configuration types and chose the most important ones. The energy of the 3P ground state of carbon atom with a wave function of angular momentum L =1 and M L =0 and spin eigenfunction with S =1 and M S =0 leads to −37.83526523h, which is millihartree accurate. We discuss the state of the art in the determination of the ground state of the carbon atom and give an outlook about the complex spectra of this atom and its low-lying states.

      PubDate: 2017-09-02T12:26:41Z
      DOI: 10.1016/bs.aiq.2017.07.001
       
  • On the Laguerre Representation of Coulomb Functions and the Relation to
           Orthogonal Polynomials
    • Authors: Jessica A. Del Punta; Gustavo Gasaneo; Lorenzo U. Ancarani
      Abstract: Publication date: Available online 23 August 2017
      Source:Advances in Quantum Chemistry
      Author(s): Jessica A. Del Punta, Gustavo Gasaneo, Lorenzo U. Ancarani
      We investigate the two-body Coulomb radial problem, providing extensions of known results and establishing a novel connection to orthogonal polynomials. The expansion in Laguerre-type functions of positive energy Coulomb solutions allows one to separate out the radial coordinate from the physical parameters. For the regular Coulomb wave function analytical coefficients are known to be directly connected to Pollaczek polynomials. It turns out that, simultaneously for the attractive and repulsive case, they can also be related to Meixner–Pollaczek polynomials. This allows us to provide a novel interpretation of these coefficients; considering the charge as a variable, we are able to establish orthogonality and completeness properties for these charge functions. We also investigate analytically Laguerre-type expansions of the irregular, incoming and outgoing Coulomb solutions; through a careful limit process we provide the expansion coefficients in closed form.

      PubDate: 2017-09-02T12:26:41Z
      DOI: 10.1016/bs.aiq.2017.06.005
       
  • Recent Developments in Asymptotic Expansions From Numerical Analysis and
           Approximation Theory
    • Authors: Avram Sidi
      Abstract: Publication date: Available online 18 August 2017
      Source:Advances in Quantum Chemistry
      Author(s): Avram Sidi
      In this chapter, we discuss some recently obtained asymptotic expansions related to problems in numerical analysis and approximation theory. • We present a generalization of the Euler–Maclaurin (E–M) expansion for the trapezoidal rule approximation of finite-range integrals ∫ a b f ( x ) d x , when f(x) is allowed to have arbitrary algebraic–logarithmic endpoint singularities. We also discuss effective numerical quadrature formulas for so-called weakly singular, singular, and hypersingular integrals, which arise in different problems of applied mathematics and engineering. • We present a full asymptotic expansion (as the number of abscissas tends to infinity) for Gauss–Legendre quadrature for finite-range integrals ∫ a b f ( x ) d x , where f(x) is allowed to have arbitrary algebraic–logarithmic endpoint singularities. • We present full asymptotic expansions, as n → ∞ , (i) for Legendre polynomials P n (x), x ∈ (−1, 1), (ii) for the integral ∫ c d f ( x ) P n ( x ) d x , − 1 < c < d < 1, and (iii) for Legendre series coefficients e n [ f ] = ( n + 1 / 2 ) ∫ − 1 1 f ( x ) P n ( x ) d x , when f(x) has arbitrary algebraic–logarithmic (interior and/or endpoint) singularities in [−1, 1].

      PubDate: 2017-09-02T12:26:41Z
      DOI: 10.1016/bs.aiq.2017.06.002
       
  • Extension of the Configuration Interaction Monte Carlo Method to Atoms and
           Molecules
    • Authors: Alessandro Roggero; Francesco Pederiva
      Abstract: Publication date: Available online 9 August 2017
      Source:Advances in Quantum Chemistry
      Author(s): Alessandro Roggero, Francesco Pederiva
      We present an extension of the configuration interaction Monte Carlo (CIMC) method to the computation of the ground-state properties of atoms and molecules. In particular we make use of orthonormalized Gaussian basis sets and compute the coupled clusters at the singles-doubles level (CCSD) wave function to be used as importance function in the imaginary-time propagation. We present a few results for first-row atoms and some simple molecules. In particular we will show a substantial independence of results when the CCSD wave function is truncated at second-order perturbation theory level, thereby confirming the possible use of CIMC as a viable accelerator of CC calculations given the more favorable scaling with the electron number.

      PubDate: 2017-09-02T12:26:41Z
      DOI: 10.1016/bs.aiq.2017.06.004
       
  • Time-Dependent Configuration Interaction Using the Graphical Unitary Group
           Approach: Nonlinear Electric Properties
    • Authors: Patrick J. Lestrange; Mark R. Hoffmann; Xiaosong Li
      Abstract: Publication date: Available online 26 July 2017
      Source:Advances in Quantum Chemistry
      Author(s): Patrick J. Lestrange, Mark R. Hoffmann, Xiaosong Li
      Dynamic electric properties are most commonly determined by applying linear and nonlinear response theory. This is often a sequential process as each order of response depends on the solution for the previous lower order. Response theory is a perturbative approach and is not directly amenable to modeling time-resolved spectroscopies or experiments involving exotic pulse shapes. Nonperturbative interaction between a system and an electric field can be modeled explicitly in time. This makes it possible to more easily resolve higher-order properties and highly nonlinear processes. Time-dependent configuration interaction has asserted itself as a powerful tool for accurately modeling electronic dynamics. We have implemented time-dependent configuration interaction using the graphical unitary group approach in order to study the dynamics of open-shell systems while retaining spin as a good quantum number. This approach has been used to resolve linear and nonlinear electric properties of molecular systems. Important considerations when modeling dynamic electric properties in the time-domain are presented as well as comparisons to properties of broken symmetry solutions.

      PubDate: 2017-08-03T02:15:17Z
      DOI: 10.1016/bs.aiq.2017.06.003
       
  • Numerical Hartree–Fock and Many-Body Calculations for Diatomic
           Molecules
    • Authors: John C. Morrison; Jacek Kobus
      Abstract: Publication date: Available online 14 July 2017
      Source:Advances in Quantum Chemistry
      Author(s): John C. Morrison, Jacek Kobus
      The Hartree–Fock theory for diatomic molecules and a theoretical approach for performing many-body calculations are described. Using single-electron wave functions and energies produced by a numerical Hartree–Fock program, the Goldstone diagrams that arise in a perturbation expansion of the energy are evaluated by expressing the Goldstone diagrams in terms of pair functions that are the solution of first-order pair equations. The relevant pair equations are discretized and solved using the spline collocation method with a basis of third-order Hermite splines. Both the Hartree–Fock theory and many-body theory are more complex for diatomic molecules than they are for atoms. While the Hartree–Fock equations for atoms involve a single radial variable and the two-electron pair equation for atoms involve two radial variables, the Hartree–Fock equations for diatomic molecules involve two independent variables and the pair equation for diatomic molecules involves five independent variables. To deal with these problems of higher-dimensionality, we have developed numerical methods for dividing the variable space into smaller subregions in which the equations can be solved independently. This domain decomposition theory is described and numerical results are given for a single-electron model problem and for many-body calculations for diatomic molecules. Because the long-range goal of our work is to develop an extensive program for doing numerical coupled-cluster calculations on molecules, we will take special care to show how each part of our numerical approach is tested.

      PubDate: 2017-07-24T01:45:56Z
      DOI: 10.1016/bs.aiq.2017.06.001
       
  • Time-Dependent Linear-Response Variational Monte Carlo
    • Authors: Bastien Mussard; Emanuele Coccia; Roland Assaraf; Matthew Otten; Cyrus J. Umrigar; Julien Toulouse
      Abstract: Publication date: Available online 11 July 2017
      Source:Advances in Quantum Chemistry
      Author(s): Bastien Mussard, Emanuele Coccia, Roland Assaraf, Matthew Otten, Cyrus J. Umrigar, Julien Toulouse
      We present the extension of variational Monte Carlo (VMC) to the calculation of electronic excitation energies and oscillator strengths using time-dependent linear-response theory. By exploiting the analogy existing between the linear method for wave function optimization and the generalized eigenvalue equation of linear-response theory, we formulate the equations of linear-response VMC (LR-VMC). This LR-VMC approach involves the first- and second-order derivatives of the wave function with respect to the parameters. We perform first tests of the LR-VMC method within the Tamm–Dancoff approximation using single-determinant Jastrow–Slater wave functions with different Slater basis sets on some singlet and triplet excitations of the beryllium atom. Comparison with reference experimental data and with configuration-interaction-singles (CIS) results shows that LR-VMC generally outperforms CIS for excitation energies and is thus a promising approach for calculating electronic excited-state properties of atoms and molecules.

      PubDate: 2017-07-24T01:45:56Z
      DOI: 10.1016/bs.aiq.2017.05.005
       
  • The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining
           the Shell Structure of Atoms and Molecules
    • Authors: Eduardo V. Ludeña; Darío Arroyo; Edison X. Salazar; Jorge Vallejo
      Abstract: Publication date: Available online 10 July 2017
      Source:Advances in Quantum Chemistry
      Author(s): Eduardo V. Ludeña, Darío Arroyo, Edison X. Salazar, Jorge Vallejo
      We deal with different representations of the noninteracting kinetic energy functional for the purpose of examining their effect upon the generation of shell structure in atoms. We decompose the noninteracting functional into a Weizsacker term plus a Pauli term where the latter is written as a product of the Thomas–Fermi ρ5/3 (r) times the Pauli enhancement factor F p [ρ]. We examine the behavior of F p [ρ] when it is given in terms of a Hartree–Fock orbital representation, of density-dependent orbitals generated through local-scaling transformations, and of the Liu–Parr power series expansion. In the latter, we compare the cases when the expansion coefficients have been expanded in an all-shell vs a shell-by-shell procedure. We apply these approximations to the aluminum atom. In particular, for this case, we examine in these different approximations, the role of the Pauli enhancement factor for the production of shell structure.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.05.002
       
  • One-Particle Effective Potential for Helium Atom
    • Authors: Daniel Gebremedhin; Charles Weatherford
      Abstract: Publication date: Available online 5 July 2017
      Source:Advances in Quantum Chemistry
      Author(s): Daniel Gebremedhin, Charles Weatherford
      A single-particle pseudo-potential that splits the effect of the electron–electron repulsive potential of Helium (He) atom into two noninteracting identical particle potentials is numerically computed. This is done by minimizing the expectation value of the difference between the approximate and exact Hamiltonians over the Hilbert space of He atom. The one-particle potential is expanded in a spatial basis set which leads to an overdetermined system of linear equation that was solved using a least square approximation. The method involves a self-consistent iterative scheme where a converged solution valid for any state of the atom can be calculated. The total ground state energy for these two noninteracting particles under the calculated potential is found to be − 2.861 68, which is the Hartree–Fock limit for the He atom.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.05.006
       
  • Present Status of Selected Configuration Interaction With Truncation
           Energy Error
    • Authors: Carlos F. Bunge
      Abstract: Publication date: Available online 5 July 2017
      Source:Advances in Quantum Chemistry
      Author(s): Carlos F. Bunge
      Configuration interaction (CI) starts from a matrix-eigenvalue equation involving an atomic or molecular electronic Hamiltonian represented by a complete set of Slater determinants made up of a given orbital basis. Full CI scales unfavorably with number of orbitals and number of electrons relative to all other orbital methods. Recent work on 10-electron systems (Ne and H2O ground states, the latter at many internuclear distances), and using large orbital bases, shows that up to sextuply excited configurations can be selected a priori, quantitatively and very efficiently by means of Brown's formula, leading to unsurpassed accuracy and understanding. Selected CI (SCI) suggests an array of promising and unexplored models and calls for new vistas demanding new algorithms. Here I review SCI with truncation energy error in the light of new software suitable for considerably larger systems.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.05.001
       
  • Density-Based Analysis of Spin-Resolved MP2 Method
    • Authors: Mateusz Witkowski; Szymon Śmiga; Ireneusz Grabowski
      Abstract: Publication date: Available online 3 July 2017
      Source:Advances in Quantum Chemistry
      Author(s): Mateusz Witkowski, Szymon Śmiga, Ireneusz Grabowski
      The extensive study of the spin-resolved second-order Møller–Plesset method in the context of the electron density is performed. It was found the well-defined proportionality of the same- and opposite-spin parts of the MP2 correlated electronic density. We have rationalized the value of the scaling parameter used in the foundation of the SOS-MP2 (Jung et al., 2004) method from the density point of view. Our analysis is complemented by the calculations of the dipole moments using differently parameterized spin-resolved MP2 methods.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.05.004
       
  • Hybrid Treatments Based on Determinant Seniority Numbers and Spatial
           Excitation Levels in the Configuration Interaction Framework
    • Authors: Diego R. Alcoba; Alicia Torre; Luis Lain; Ofelia B. Oña; Gustavo E. Massaccesi; Pablo Capuzzi
      Abstract: Publication date: Available online 27 June 2017
      Source:Advances in Quantum Chemistry
      Author(s): Diego R. Alcoba, Alicia Torre, Luis Lain, Ofelia B. Oña, Gustavo E. Massaccesi, Pablo Capuzzi
      In this work we project the Hamiltonian of an N-electron system onto a set of N-electron determinants cataloged by their seniority numbers and their excitation levels with respect to a reference determinant. We show that, in open-shell systems, the diagonalization of the N-electron Hamiltonian matrix leads to eigenstates of the operator Ŝ 2 when the excitation levels are counted in terms of spatial orbitals instead of spin-orbitals. Our proposal is based on the commutation relations between the N-electron operators seniority number and spatial excitation level, as well as between these operators and the spin operators Ŝ 2 and Ŝ z . Energy and 〈 Ŝ 2 〉 expectation values of molecular systems obtained from our procedure are compared with those arising from the standard hybrid configuration interaction methods based on seniority numbers and spin-orbital-excitation levels. We analyze the behavior of these methods, evaluating their computational costs and establishing their usefulness.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.05.003
       
  • Atomic Electronic Structure Computations With Hylleraas-CI Wave Functions
    • Authors: Frank E. Harris
      Abstract: Publication date: Available online 19 June 2017
      Source:Advances in Quantum Chemistry
      Author(s): Frank E. Harris
      The Hylleraas-CI (Hy-CI) method is conventionally defined as based on superposition-of-configurations (also called configuration interaction) wave functions in which each term (configuration) is built from an orbital product to which is appended at most one linear factor r ij , where r ij is the distance between particles i and j. The functions comprising an orbital product are usually chosen to be Slater-type orbitals that include spherical-harmonic angular dependence. We consider here both the conventional definition and its generalization (called extended Hy-CI or E-Hy-CI) in which the correlation factor r ij is replaced by a more general function f(r ij ). The present communication reviews the mathematical methods presently available for the fully analytical treatment of the integrals arising when these types of explicitly correlated wave functions are used within the framework of both the usual and extended Hylleraas-CI to study atomic and more general single-center systems. The analysis includes novel elements that may improve the efficiency of computations; the chapter also calls attention to new formulas for treating kinetic-energy integrals in Hy-CI methods.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.04.001
       
  • Ab Initio Molecular Local Nuclear Magnetic Shielding Tensors
    • Authors: Nabil Joudieh; Ali Bağcı; Philip E. Hoggan
      Abstract: Publication date: Available online 24 April 2017
      Source:Advances in Quantum Chemistry
      Author(s): Nabil Joudieh, Ali Bağcı, Philip E. Hoggan
      A formalism to evaluate susceptibility tensors in molecules χ and those of nuclear shielding σ k is developed using GIAO (gauge-including AOs). It uses the coupled-perturbed Hartree–Fock formalism. Originality resides in the definition of local susceptibilities. An in-house MOPAC code provides an NDDO approximation to this molecular site approach which has also been used for chemical shift determination within the GAUSSIAN suite of programs.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.03.001
       
  • Electron-Impact Ionization Cross Sections for Inner L- and M-Subshells of
           Atomic Targets at Relativistic Energies
    • Authors: Abul K.F. Haque; Malik Maaza; Md. M. Haque; Md. A.R. Patoary; Md. A. Uddin; Md. I. Hossain; Md. S. Mahbub; Arun K. Basak; Bidhan C. Saha
      Abstract: Publication date: Available online 20 April 2017
      Source:Advances in Quantum Chemistry
      Author(s): Abul K.F. Haque, Malik Maaza, Md. M. Haque, Md. A.R. Patoary, Md. A. Uddin, Md. I. Hossain, Md. S. Mahbub, Arun K. Basak, Bidhan C. Saha
      Calculations of electron-impact ionization cross sections (EIICS) for L-subshell of neutral atoms with atomic number Z = 14–92 and also for M-subshell targets, having atomic number Z = 35–92 for incident energies E threshold ≤ E ≤ 106 keV, have been reported. This review comprises the results of our two easy-to-use models, capable of reproducing very closely the experimental EIICS data. We also show systematically how these models can be implemented easily to generate accurate data as demanded by various model applications. The choice of the range of atomic number Z for both L- and M-subshell targets was made possible by the wealth of the EIICS data in literature either from experiments or from rigorous quantal calculations. The detailed findings due to our XMCN and XMUIBED models are compared with the experimental and other theoretical results. Present results describe the experimental data quite well for the L- and M-subshell for various atomic targets over a wider range of projectile energy.

      PubDate: 2017-07-11T22:03:59Z
      DOI: 10.1016/bs.aiq.2017.02.002
       
  • Series Page
    • Abstract: Publication date: 2017
      Source:Advances in Quantum Chemistry, Volume 75


      PubDate: 2017-07-11T22:03:59Z
       
  • Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom
           Systems
    • Authors: Barak Hirshberg; R. Benny Gerber
      Abstract: Publication date: Available online 7 March 2017
      Source:Advances in Quantum Chemistry
      Author(s): Barak Hirshberg, R. Benny Gerber
      Methods that can accurately describe the quantum dynamics of large molecular systems have many potential applications. Since numerical solution of the time-dependent Schrödinger equation is only possible for systems with very few atoms, approximate methods are essential. This paper describes the development of such methods for this challenging time-dependent many-body quantum mechanical problem. Specifically, we focus on the development of mean-field theories, to which Mark Ratner has contributed greatly over the years, such as the time-dependent self-consistent field method, mixed quantum–classical methods, and the classical separable potentials method. The advantages and limitations of the different variants of mean-field theories are highlighted. Recent developments, aimed at applying mean-field methods for large systems, and their applications are presented. Issues where further methodological advancement is desirable are discussed. Examining the tools available so far, and the recent progress, we conclude there are promising perspectives for future development of mean-field theories for quantum dynamics with applications to realistic systems in important chemical and physical processes.

      PubDate: 2017-03-09T01:32:40Z
      DOI: 10.1016/bs.aiq.2017.01.002
       
  • Electron–Ion Impact Energy Transfer in Nanoplasmas of Coulomb
           Exploding Clusters
    • Authors: Isidore Last; Joshua Jortner
      Abstract: Publication date: Available online 24 February 2017
      Source:Advances in Quantum Chemistry
      Author(s): Isidore Last, Joshua Jortner
      Novel features of analysis and control of nanoplasma dynamics are manifested in elemental and molecular clusters irradiated by a near-infrared intense ultraintense laser pulse, where the laser energy pumped to the nanoplasma electrons is transferred to the cluster ions by Coulomb explosion (CE) and by electron–ion impact mechanisms. The contribution of the electron–ion impact was studied by a microscopic model, together with molecular dynamics simulations of the electron–ion kinetic energy transfer in the course of the electron–ion collision events. The simulations were performed for ionic (He+)N, (Ne+)N, and (Ne4+)N clusters containing weakly charged ions, as well as for (H+)N and (He2+)N clusters consisting of bare nuclei and electrons. The clusters were subjected to femtosecond (τ =30fs) laser pulses with peak intensities of I M =1015–1017 Wcm−2. The force F imp, generated by the electron impact kinetic energy transfer was found to decrease strongly with the exploding cluster radius R, i.e., F imp ∝ R − η , with η ~4–6. The electron impact energy transferred to the periphery ions of clusters (in the size domain of N =104–106) made up less than 2.5% of the maximal ion energy. The laser energy transfer to the nanoplasma involves the dominating contribution of the Coulomb energy and a minor contribution of the electron impact, with the cluster expansion and decay being governed by the CE mechanism.

      PubDate: 2017-03-03T01:11:21Z
      DOI: 10.1016/bs.aiq.2017.01.003
       
  • A Time-Dependent Density Functional Theory Study of the Impact of Ligand
           Passivation on the Plasmonic Behavior of Ag Nanoclusters
    • Authors: Adam P. Ashwell; Mark A. Ratner; George C. Schatz
      Abstract: Publication date: Available online 15 February 2017
      Source:Advances in Quantum Chemistry
      Author(s): Adam P. Ashwell, Mark A. Ratner, George C. Schatz
      We present a detailed study of the impact of ligand passivation on the electronic structures and optical properties of plasmonic Ag nanoclusters using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The clusters studied are A g 13 5 + , A g 25 S H 18 − , A g 25 N H 2 18 − , A g 32 14 + , and A g 44 S H 30 4 − . We find that the highest occupied ligand orbitals from S (3p) and N (2p) appear just above the conduction band, and this leads to significant ligand-to-metal charge transfer transitions at high energies. Dielectric screening associated with ligand passivation results in reduced HOMO–LUMO gaps and in an increased gap between the HOMO and the valence band associated with the Ag 4d orbitals. Ligand field effects result in splitting of plasmonic peaks, leading to reduced mixing between nearby single-particle excitations. The magnitude of these effects is found to decrease when thiolate ligands are replaced with amine ligands. We also find that, in the case of the A g 44 S H 30 4 − cluster, the ligands localize plasmonic excitations into the core of the cluster.

      PubDate: 2017-02-17T00:46:10Z
      DOI: 10.1016/bs.aiq.2017.01.001
       
  • Series Page
    • Abstract: Publication date: 2017
      Source:Advances in Quantum Chemistry, Volume 74


      PubDate: 2017-02-17T00:46:10Z
       
 
 
JournalTOCs
School of Mathematical and Computer Sciences
Heriot-Watt University
Edinburgh, EH14 4AS, UK
Email: journaltocs@hw.ac.uk
Tel: +00 44 (0)131 4513762
Fax: +00 44 (0)131 4513327
 
Home (Search)
Subjects A-Z
Publishers A-Z
Customise
APIs
Your IP address: 54.80.146.251
 
About JournalTOCs
API
Help
News (blog, publications)
JournalTOCs on Twitter   JournalTOCs on Facebook

JournalTOCs © 2009-2016