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Orbital free ab initio molecular dynamics study of liquid Al near melting

D. J. González; L. E. González; J. M. López; Malcolm J. Stott

J. Chem. Phys. 115, 2373–2376 (2001) https://doi.org/10.1063/1.1389473

Abstract

View articletitled, Orbital free ab initio molecular dynamics study of liquid Al near melting

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ARTICLES

Theoretical Methods and Algorithms

Construction scheme for regularized diabatic states

H. Köppel; J. Gronki; S. Mahapatra

J. Chem. Phys. 115, 2377–2388 (2001) https://doi.org/10.1063/1.1383986

Abstract

View articletitled, Construction scheme for regularized diabatic states

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Benchmark calculations of electron affinities of the alkali atoms sodium to eka-francium (element 119)

Arie Landau; Ephraim Eliav; Yasuyuki Ishikawa; Uzi Kaldor

J. Chem. Phys. 115, 2389–2392 (2001) https://doi.org/10.1063/1.1386413

Abstract

View articletitled, Benchmark calculations of electron affinities of the alkali atoms sodium to eka-francium (element 119)

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The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach

Tina D. Poulsen; Jacob Kongsted; Anders Osted; Peter R. Ogilby; Kurt V. Mikkelsen

J. Chem. Phys. 115, 2393–2400 (2001) https://doi.org/10.1063/1.1374559

Abstract

View articletitled, The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach

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Direct-product formalism for calculating magnetic resonance signals in many-body systems of interacting spins

Alexander A. Nevzorov; Jack H. Freed

J. Chem. Phys. 115, 2401–2415 (2001) https://doi.org/10.1063/1.1382816

Abstract

View articletitled, Direct-product formalism for calculating magnetic resonance signals in many-body systems of interacting spins

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A many-body analysis of the effects of the matrix protons and their diffusional motion on electron spin resonance line shapes and electron spin echoes

Alexander A. Nevzorov; Jack H. Freed

J. Chem. Phys. 115, 2416–2429 (2001) https://doi.org/10.1063/1.1382817

Abstract

View articletitled, A many-body analysis of the effects of the matrix protons and their diffusional motion on electron spin resonance line shapes and electron spin echoes

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Chemical reaction dynamics with stochastic potentials below the high-friction limit

Tricia D. Shepherd; Rigoberto Hernandez

J. Chem. Phys. 115, 2430–2438 (2001) https://doi.org/10.1063/1.1386422

Abstract

View articletitled, Chemical reaction dynamics with stochastic potentials below the high-friction limit

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Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules

Mutasem Omar Sinnokrot; C. David Sherrill

J. Chem. Phys. 115, 2439–2448 (2001) https://doi.org/10.1063/1.1386412

Abstract

View articletitled, Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules

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Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Ring opening dissociation of $d_{6}$ -benzene

Shang-Ting Tsai; Cheng-Liang Huang; Yuan T. Lee; Chi-Kung Ni

J. Chem. Phys. 115, 2449–2455 (2001) https://doi.org/10.1063/1.1385526

Abstract

View articletitled, Ring opening dissociation of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">d</mi><mrow><mn>6</mn></mrow></msub></math>-benzene

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Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding

Knut Fægri, Jr.; Trond Saue

J. Chem. Phys. 115, 2456–2464 (2001) https://doi.org/10.1063/1.1385366

Abstract

View articletitled, Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding

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Structure of the exact wave function. III. Exponential ansatz

Hiroshi Nakatsuji

J. Chem. Phys. 115, 2465–2475 (2001) https://doi.org/10.1063/1.1385371

Abstract

View articletitled, Structure of the exact wave function. III. Exponential ansatz

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A converged calculation of the energy barrier to internal rotation in the ethylene–sulfur dioxide dimer

Stella M. Resende; Wagner B. De Almeida; Jeanne G. C. M. van Duijneveldt-van de Rijdt; Frans B. van Duijneveldt

J. Chem. Phys. 115, 2476–2482 (2001) https://doi.org/10.1063/1.1385367

Abstract

View articletitled, A converged calculation of the energy barrier to internal rotation in the ethylene–sulfur dioxide dimer

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Two-photon spectroscopy of autoionizing states of ammonia

C. A. Raptis; S. T. Pratt

J. Chem. Phys. 115, 2483–2491 (2001) https://doi.org/10.1063/1.1386646

Abstract

View articletitled, Two-photon spectroscopy of autoionizing states of ammonia

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Vacuum-ultraviolet mass-analyzed threshold ionization spectra of iodobutane isomers: Conformer-specific ionization and ion-core dissociation followed by ionization

Sang Tae Park; Sang Kyu Kim; Myung Soo Kim

J. Chem. Phys. 115, 2492–2498 (2001) https://doi.org/10.1063/1.1386786

Abstract

View articletitled, Vacuum-ultraviolet mass-analyzed threshold ionization spectra of iodobutane isomers: Conformer-specific ionization and ion-core dissociation followed by ionization

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Extracting the CH chromophore vibrational dynamics of CHBrClF directly from spectra: Unexpected constants of the motion and symmetries

Christof Jung; Eva Ziemniak; Howard S. Taylor

J. Chem. Phys. 115, 2499–2509 (2001) https://doi.org/10.1063/1.1386787

Abstract

View articletitled, Extracting the CH chromophore vibrational dynamics of CHBrClF directly from spectra: Unexpected constants of the motion and symmetries

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Competition between agostic ${WCH}_{2}^{+}$ and ${HWCH}^{+} :$ A joint experimental and theoretical study

Aude Simon; Joël Lemaire; Pierre Boissel; Philippe Maı̂tre

J. Chem. Phys. 115, 2510–2518 (2001) https://doi.org/10.1063/1.1383291

Abstract

View articletitled, Competition between agostic <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">WCH</mi><mrow><mn>2</mn></mrow><mrow><mi>+</mi></mrow></msubsup></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">HWCH</mi><mrow><mi>+</mi></mrow></msup><mi xmlns="">:</mi></math> A joint experimental and theoretical study

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Separation of enantiomers by ultraviolet laser pulses in $H_{2} POSH :$ π pulses versus adiabatic transitions

Leticia González; Dominik Kröner; Ignacio R. Solá

J. Chem. Phys. 115, 2519–2529 (2001) https://doi.org/10.1063/1.1384871

Abstract

View articletitled, Separation of enantiomers by ultraviolet laser pulses in <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">POSH</mi><mi xmlns="">:</mi></math> π pulses versus adiabatic transitions

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Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest ${}^{2}{A′}$ potential energy surface involved in the $N (^{2} D)+ O_{2} {(X}^{3} Σ_{g}^{-})→ O (^{3} P)+ NO {(X}^{2} Π)$ atmospheric reaction

Miguel González; Irene Miquel; R. Sayós

J. Chem. Phys. 115, 2530–2539 (2001) https://doi.org/10.1063/1.1385151

Abstract

View articletitled, Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest <math xmlns="http://www.w3.org/1998/Math/MathML"><mmultiscripts xmlns=""><mi>A′</mi><mprescripts></mprescripts><mtext></mtext><mrow><mn>2</mn></mrow></mmultiscripts></math> potential energy surface involved in the <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">N</mi><msup xmlns=""><mi>(</mi><mrow><mn>2</mn></mrow></msup><mi xmlns="">D)+</mi><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>2</mn></mrow></msub><msup xmlns=""><mi>(X </mi><mrow><mn>3</mn></mrow></msup><msubsup xmlns=""><mi>Σ</mi><mrow><mi>g</mi></mrow><mrow><mi>−</mi></mrow></msubsup><mi xmlns="">)→</mi><mi mathvariant="normal" xmlns="">O</mi><msup xmlns=""><mi>(</mi><mrow><mn>3</mn></mrow></msup><mi xmlns="">P)+</mi><mi mathvariant="normal" xmlns="">NO</mi><msup xmlns=""><mi>(X </mi><mrow><mn>2</mn></mrow></msup><mi xmlns="">Π)</mi></math> atmospheric reaction

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Ab initio ground potential energy surface $(^{3} A^{″})$ for the $O (^{3} P)+ N_{2} O$ reaction and kinetics study

Miguel González; Rosendo Valero; R. Sayós

J. Chem. Phys. 115, 2540–2549 (2001) https://doi.org/10.1063/1.1381010

Abstract

View articletitled, Ab initio ground potential energy surface <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>(</mi><mrow><mn>3</mn></mrow></msup><msup xmlns=""><mi>A</mi><mrow><mi>″</mi></mrow></msup><mi xmlns="">)</mi></math> for the <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">O</mi><msup xmlns=""><mi>(</mi><mrow><mn>3</mn></mrow></msup><mi xmlns="">P)+</mi><msub xmlns=""><mi mathvariant="normal">N</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub><mi mathvariant="normal" xmlns="">O</mi></math> reaction and kinetics study

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Computation of the methane–water potential energy hypersurface via ab initio methods

Zhitao Cao; Jefferson W. Tester; Bernhardt L. Trout

J. Chem. Phys. 115, 2550–2559 (2001) https://doi.org/10.1063/1.1385369

Abstract

View articletitled, Computation of the methane–water potential energy hypersurface via ab initio methods

Supplementary Material

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State-to-state dynamics of the $H +c- C_{6} H_{12} {→H}_{2} {(v}^{'} {,j}^{'})+c- C_{6} H_{11}$ reaction

Abneesh Srivastava; Carl A. Picconatto; James J. Valentini

J. Chem. Phys. 115, 2560–2565 (2001) https://doi.org/10.1063/1.1386651

Abstract

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Photodissociation of ${NeBr}_{2} (B)$ below and above the dissociation limit of ${Br}_{2} (B)$

Octavio Roncero; José Campos-Martı́nez; Marta I. Hernández; Gerardo Delgado-Barrio; Pablo Villarreal; J. Rubayo-Soneira

J. Chem. Phys. 115, 2566–2575 (2001) https://doi.org/10.1063/1.1386648

Abstract

View articletitled, Photodissociation of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">NeBr</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">(B)</mi></math> below and above the dissociation limit of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">Br</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">(B)</mi></math>

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Heats of formation and ionization energies of ${NH}_{x},$ $x=0–3$

David A. Dixon; David Feller; Kirk A. Peterson

J. Chem. Phys. 115, 2576–2581 (2001) https://doi.org/10.1063/1.1367283

Abstract

View articletitled, Heats of formation and ionization energies of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">NH</mi><mrow><mi>x</mi></mrow></msub><mi xmlns="">,</mi></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">x=0–3</mtext></math>

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High-resolution energy-selected study of the reaction ${NH}_{3}^{+} {→NH}_{2}^{+} +H :$ Accurate thermochemistry for the ${NH}_{2} {/NH}_{2}^{+}$ and ${NH}_{3} {/NH}_{3}^{+}$ systems

Y. Song; X.-M. Qian; K.-C. Lau; C. Y. Ng; Jianbo Liu; Wenwu Chen

J. Chem. Phys. 115, 2582–2589 (2001) https://doi.org/10.1063/1.1385523

Abstract

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The hyperfine structure in the electronic $A^{2} E^{″} {←X}^{2} E^{'}$ system of the pseudorotating lithium trimer

W. Meyer; M. Keil; A. Kudell; M. A. Baig; J. Zhu; W. Demtröder

J. Chem. Phys. 115, 2590–2602 (2001) https://doi.org/10.1063/1.1376631

Abstract

View articletitled, The hyperfine structure in the electronic <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>A </mi><mrow><mn>2</mn></mrow></msup><msup xmlns=""><mi>E</mi><mrow><mi>″</mi></mrow></msup><msup xmlns=""><mi>←X </mi><mrow><mn>2</mn></mrow></msup><msup xmlns=""><mi>E</mi><mrow><mi>′</mi></mrow></msup></math> system of the pseudorotating lithium trimer

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Angle-resolved electron energy loss spectroscopy of valence-shell and Si $2p$ pre-edge excitation of ${SiF}_{4} :$ Bethe surface and absolute generalized oscillator strength measurement

X. W. Fan; K. T. Leung

J. Chem. Phys. 115, 2603–2613 (2001) https://doi.org/10.1063/1.1384457

Abstract

View articletitled, Angle-resolved electron energy loss spectroscopy of valence-shell and Si <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">2p</mtext></math> pre-edge excitation of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">SiF</mi><mrow><mi mathvariant="normal">4</mi></mrow></msub><mi xmlns="">:</mi></math> Bethe surface and absolute generalized oscillator strength measurement

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Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Structure and vibrational dynamics of the strongly hydrogen-bonded model peptide: N-methyl acetamide

G. J. Kearley; M. R. Johnson; M. Plazanet; E. Suard

J. Chem. Phys. 115, 2614–2620 (2001) https://doi.org/10.1063/1.1385790

Abstract

View articletitled, Structure and vibrational dynamics of the strongly hydrogen-bonded model peptide: N-methyl acetamide

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Study of phase changes of the water octamer using parallel tempering and multihistogram methods

Pablo Nigra; Marcelo A. Carignano; Sabre Kais

J. Chem. Phys. 115, 2621–2628 (2001) https://doi.org/10.1063/1.1385795

Abstract

View articletitled, Study of phase changes of the water octamer using parallel tempering and multihistogram methods

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Ab initio potentials and the equation of state of condensed helium at high pressure

Soon-Yong Chang; Massimo Boninsegni

J. Chem. Phys. 115, 2629–2633 (2001) https://doi.org/10.1063/1.1386657

Abstract

View articletitled, Ab initio potentials and the equation of state of condensed helium at high pressure

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The generic van der Waals equation of state and self-diffusion coefficients of liquids

Kyunil Rah; Byung Chan Eu

J. Chem. Phys. 115, 2634–2640 (2001) https://doi.org/10.1063/1.1385560

Abstract

View articletitled, The generic van der Waals equation of state and self-diffusion coefficients of liquids

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From binary and ternary to multicomponent nucleation: Atmospheric aerosol formation

B. Gorbunov

J. Chem. Phys. 115, 2641–2651 (2001) https://doi.org/10.1063/1.1385157

Abstract

View articletitled, From binary and ternary to multicomponent nucleation: Atmospheric aerosol formation

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Reversible electron transfer in photochemistry and electrochemistry

A. I. Burshtein; A. A. Neufeld; K. L. Ivanov

J. Chem. Phys. 115, 2652–2663 (2001) https://doi.org/10.1063/1.1385161

Abstract

View articletitled, Reversible electron transfer in photochemistry and electrochemistry

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IR spectroscopy of aqueous alkali halide solutions: Pure salt-solvated water spectra and hydration numbers

Jean-Joseph Max; Camille Chapados

J. Chem. Phys. 115, 2664–2675 (2001) https://doi.org/10.1063/1.1337047

Abstract

View articletitled, IR spectroscopy of aqueous alkali halide solutions: Pure salt-solvated water spectra and hydration numbers

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Observation of heterogeneity in the nanosecond dynamics of a liquid

Min Yang; Ranko Richert

J. Chem. Phys. 115, 2676–2680 (2001) https://doi.org/10.1063/1.1380206

Abstract

View articletitled, Observation of heterogeneity in the nanosecond dynamics of a liquid

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Inelastic effects in electron tunneling through water layers

Michael Galperin; Abraham Nitzan

J. Chem. Phys. 115, 2681–2694 (2001) https://doi.org/10.1063/1.1383991

Abstract

View articletitled, Inelastic effects in electron tunneling through water layers

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Vibrational self-consistent field approach to anharmonic spectroscopy of molecules in solids: Application to iodine in argon matrix

Z. Bihary; R. B. Gerber; V. A. Apkarian

J. Chem. Phys. 115, 2695–2701 (2001) https://doi.org/10.1063/1.1384870

Abstract

View articletitled, Vibrational self-consistent field approach to anharmonic spectroscopy of molecules in solids: Application to iodine in argon matrix

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Liquid-gas phase behavior of an argon-like fluid modelled by the hard-core two-Yukawa potential

D. Pini; G. Stell; N. B. Wilding

J. Chem. Phys. 115, 2702–2708 (2001) https://doi.org/10.1063/1.1383796

Abstract

View articletitled, Liquid-gas phase behavior of an argon-like fluid modelled by the hard-core two-Yukawa potential

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Surfaces, Interfaces, and Materials

Photoluminescence of poly(p-phenylenevinylene)–silica nanocomposites: Evidence for dual emission by Franck–Condon analysis

Peter K. H. Ho; Ji-Seon Kim; Nir Tessler; Richard H. Friend

J. Chem. Phys. 115, 2709–2720 (2001) https://doi.org/10.1063/1.1372508

Abstract

View articletitled, Photoluminescence of poly(p-phenylenevinylene)–silica nanocomposites: Evidence for dual emission by Franck–Condon analysis

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Self-assembly of ink molecules in dip-pen nanolithography: A diffusion model

Joonkyung Jang; Seunghun Hong; George C. Schatz; Mark A. Ratner

J. Chem. Phys. 115, 2721–2729 (2001) https://doi.org/10.1063/1.1384550

Abstract

View articletitled, Self-assembly of ink molecules in dip-pen nanolithography: A diffusion model

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Phase transformations of nanometer size carbon particles in shocked hydrocarbons and explosives

J. A. Viecelli; S. Bastea; J. N. Glosli; F. H. Ree

J. Chem. Phys. 115, 2730–2736 (2001) https://doi.org/10.1063/1.1386418

Abstract

View articletitled, Phase transformations of nanometer size carbon particles in shocked hydrocarbons and explosives

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Green’s function embedding approach to quantum conductivity of single wall carbon nanotubes

Antonis N. Andriotis; Madhu Menon

J. Chem. Phys. 115, 2737–2742 (2001) https://doi.org/10.1063/1.1386809

Abstract

View articletitled, Green’s function embedding approach to quantum conductivity of single wall carbon nanotubes

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Theory of ultrafast photoinduced heterogeneous electron transfer: Decay of vibrational coherence into a finite electronic–vibrational quasicontinuum

S. Ramakrishna; F. Willig; V. May

J. Chem. Phys. 115, 2743–2756 (2001) https://doi.org/10.1063/1.1386433

Abstract

View articletitled, Theory of ultrafast photoinduced heterogeneous electron transfer: Decay of vibrational coherence into a finite electronic–vibrational quasicontinuum

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Low-energy dynamics of CO and NO chemisorbed on Rh(111)

Gregor Witte

J. Chem. Phys. 115, 2757–2767 (2001) https://doi.org/10.1063/1.1386434

Abstract

View articletitled, Low-energy dynamics of CO and NO chemisorbed on Rh(111)

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Ethylene adsorption on Ge(100)-(2×1): A combined angle-resolved photoemission and thermal desorption spectroscopy study

A. Fink; R. Huber; W. Widdra

J. Chem. Phys. 115, 2768–2775 (2001) https://doi.org/10.1063/1.1384552

Abstract

View articletitled, Ethylene adsorption on Ge(100)-(2×1): A combined angle-resolved photoemission and thermal desorption spectroscopy study

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Polymers, Biopolymers, and Complex Systems

The effect of bond length on the structure of dense bead–spring polymer melts

Cameron F. Abrams; Kurt Kremer

J. Chem. Phys. 115, 2776–2785 (2001) https://doi.org/10.1063/1.1385791

Abstract

View articletitled, The effect of bond length on the structure of dense bead–spring polymer melts

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Double-diamond phase in amphiphilic systems confined between parallel walls

V. Babin; A. Ciach

J. Chem. Phys. 115, 2786–2793 (2001) https://doi.org/10.1063/1.1386421

Abstract

View articletitled, Double-diamond phase in amphiphilic systems confined between parallel walls

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Autophobic dewetting of homopolymer on a brush and entropic attraction between opposing brushes in a homopolymer matrix

M. W. Matsen; J. M. Gardiner

J. Chem. Phys. 115, 2794–2804 (2001) https://doi.org/10.1063/1.1385557

Abstract

View articletitled, Autophobic dewetting of homopolymer on a brush and entropic attraction between opposing brushes in a homopolymer matrix

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A square-well model for the structural and thermodynamic properties of simple colloidal systems

L. Acedo; A. Santos

J. Chem. Phys. 115, 2805–2817 (2001) https://doi.org/10.1063/1.1384419

Abstract

View articletitled, A square-well model for the structural and thermodynamic properties of simple colloidal systems

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Chain stretching effect on the morphology and kinetics of microphase separation of diblock copolymer under simple shear flow

Kaifu Luo; Yuliang Yang

J. Chem. Phys. 115, 2818–2826 (2001) https://doi.org/10.1063/1.1384420

Abstract

View articletitled, Chain stretching effect on the morphology and kinetics of microphase separation of diblock copolymer under simple shear flow

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Molecular dynamics studies of the effects of branching characteristics on the crystalline structure of polyethylene

Michael Doran; Phillip Choi

J. Chem. Phys. 115, 2827–2830 (2001) https://doi.org/10.1063/1.1386907

Abstract

View articletitled, Molecular dynamics studies of the effects of branching characteristics on the crystalline structure of polyethylene

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Structure and properties of polymethylene melt surfaces from molecular dynamics simulations

Jaeeon Chang; Jie Han; Liu Yang; Richard L. Jaffe; Do Y. Yoon

J. Chem. Phys. 115, 2831–2840 (2001) https://doi.org/10.1063/1.1379536

Abstract

View articletitled, Structure and properties of polymethylene melt surfaces from molecular dynamics simulations

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Rate-determining moves in protein folding

K. Dimitrievski; B. Kasemo; V. P. Zhdanov

J. Chem. Phys. 115, 2841–2845 (2001) https://doi.org/10.1063/1.1386419

Abstract

View articletitled, Rate-determining moves in protein folding

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Uncrossability constraints in mesoscopic polymer melt simulations: Non-Rouse behavior of $C_{120} H_{242}$

J. T. Padding; W. J. Briels

J. Chem. Phys. 115, 2846–2859 (2001) https://doi.org/10.1063/1.1385162

Abstract

View articletitled, Uncrossability constraints in mesoscopic polymer melt simulations: Non-Rouse behavior of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">C</mi><mrow><mn>120</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>242</mn></mrow></msub></math>

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A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene

E. Zervopoulou; V. G. Mavrantzas; D. N. Theodorou

J. Chem. Phys. 115, 2860–2875 (2001) https://doi.org/10.1063/1.1383050

Abstract

View articletitled, A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene

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Molecular modeling of electron traps in polymer insulators: Chemical defects and impurities

M. Meunier; N. Quirke; A. Aslanides

J. Chem. Phys. 115, 2876–2881 (2001) https://doi.org/10.1063/1.1385160

Abstract

View articletitled, Molecular modeling of electron traps in polymer insulators: Chemical defects and impurities

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LETTERS TO THE EDITOR

Errata

Erratum: “Non-Lorentzian zero-phonon holes and new insights on nonphotochemical hole burning: Al–phthalocyanine in hyperquenched glassy water” [J. Chem. Phys. 114, 9105 (2001)]

T. Reinot; G. J. Small

J. Chem. Phys. 115, 2882 (2001) https://doi.org/10.1063/1.1386398

View articletitled, Erratum: “Non-Lorentzian zero-phonon holes and new insights on nonphotochemical hole burning: Al–phthalocyanine in hyperquenched glassy water” [J. Chem. Phys. 114, 9105 (2001)]

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Issues

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Surfaces, Interfaces, and Materials

Polymers, Biopolymers, and Complex Systems

LETTERS TO THE EDITOR

Errata

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