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The formation of ClOO following the photoexcitation of aqueous OClO studied by two-color, time-resolved resonance Raman spectroscopy

Carsten L. Thomsen; Matthew P. Philpott; Sophia C. Hayes; Philip J. Reid

J. Chem. Phys. 112, 505–508 (2000) https://doi.org/10.1063/1.480540

Abstract

View articletitled, The formation of ClOO following the photoexcitation of aqueous OClO studied by two-color, time-resolved resonance Raman spectroscopy

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Time-dependent, four-point density correlation function description of dynamical heterogeneity and decoupling in supercooled liquids

Sharon C. Glotzer; Vladimir N. Novikov; Thomas B. Schrøder

J. Chem. Phys. 112, 509–512 (2000) https://doi.org/10.1063/1.480541

Abstract

View articletitled, Time-dependent, four-point density correlation function description of dynamical heterogeneity and decoupling in supercooled liquids

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THEORETICAL METHODS AND ALGORITHMS

A new hybrid approach for modeling reactions in molecular clusters: Application for the hydrogen bonded systems

Alexander V. Nemukhin; Bella L. Grigorenko; Ekaterina Ya. Skasyrskaya; Igor A. Topol; Stanley K. Burt

J. Chem. Phys. 112, 513–521 (2000) https://doi.org/10.1063/1.480542

Abstract

View articletitled, A new hybrid approach for modeling reactions in molecular clusters: Application for the hydrogen bonded systems

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The point charge model of nuclear quadrupoles: How and why does it work

Vladimir Kellö; Andrzej J. Sadlej

J. Chem. Phys. 112, 522–526 (2000) https://doi.org/10.1063/1.480543

Abstract

View articletitled, The point charge model of nuclear quadrupoles: How and why does it work

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Application of time-dependent density-functional theory to the ${}^{3}Σ_{u}^{-}$ first excited state of $H_{2}$

Zheng-Li Cai; Jeffrey R. Reimers

J. Chem. Phys. 112, 527–530 (2000) https://doi.org/10.1063/1.480544

Abstract

View articletitled, Application of time-dependent density-functional theory to the <math xmlns="http://www.w3.org/1998/Math/MathML"><mmultiscripts xmlns=""><mi>Σ</mi><mrow><mi>u</mi></mrow><mrow><mi>−</mi></mrow><mprescripts></mprescripts><mtext></mtext><mrow><mn>3</mn></mrow></mmultiscripts></math> first excited state of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub></math>

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Semiclassical maps: A study of classically forbidden transitions, sub-h structure, and dynamical localization

N. T. Maitra

J. Chem. Phys. 112, 531–544 (2000) https://doi.org/10.1063/1.480545

Abstract

View articletitled, Semiclassical maps: A study of classically forbidden transitions, sub-h structure, and dynamical localization

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An investigation of density functionals: The first-row transition metal dimer calculations

Susumu Yanagisawa; Takao Tsuneda; Kimihiko Hirao

J. Chem. Phys. 112, 545–553 (2000) https://doi.org/10.1063/1.480546

Abstract

View articletitled, An investigation of density functionals: The first-row transition metal dimer calculations

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GAS PHASE DYNAMICS AND STRUCTURE: SPECTROSCOPY, MOLECULAR INTERACTIONS, SCATTERING, AND PHOTOCHEMISTRY

State-to-state rotational excitation of CO by $H_{2}$ near 1000 ${cm}^{−1}$ collision energy

Stiliana Antonova; Antonis P. Tsakotellis; Ao Lin; George C. McBane

J. Chem. Phys. 112, 554–559 (2000) https://doi.org/10.1063/1.480547

Abstract

View articletitled, State-to-state rotational excitation of CO by <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub></math> near 1000 <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">cm</mi><mrow><mtext>−1</mtext></mrow></msup></math> collision energy

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Proton transfer in $7-hydroxyquinoline \cdot {(NH}_{3})_{n}$ solvent clusters

Andreas Bach; Samuel Leutwyler

J. Chem. Phys. 112, 560–565 (2000) https://doi.org/10.1063/1.480548

Abstract

View articletitled, Proton transfer in <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">7-hydroxyquinoline</mi><mi xmlns="">⋅</mi><msub xmlns=""><mi mathvariant="normal">(NH</mi><mrow><mi mathvariant="normal">3</mi></mrow></msub><msub xmlns=""><mi mathvariant="normal">)</mi><mrow><mi>n</mi></mrow></msub></math> solvent clusters

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A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole

Zorka Smedarchina; Willem Siebrand; Antonio Fernández-Ramos; Leonid Gorb; Jerzy Leszczynski

J. Chem. Phys. 112, 566–573 (2000) https://doi.org/10.1063/1.480549

Abstract

View articletitled, A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole

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The density matrix of $H_{2} {O–N}_{2}$ in the coordinate representation: A Monte Carlo calculation of the far-wing line shape

Q. Ma; R. H. Tipping

J. Chem. Phys. 112, 574–584 (2000) https://doi.org/10.1063/1.480550

Abstract

View articletitled, The density matrix of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub><msub xmlns=""><mi mathvariant="normal">O–N</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub></math> in the coordinate representation: A Monte Carlo calculation of the far-wing line shape

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The semirigid vibrating rotor target model for atom-polyatom reaction: Application to ${H+H}_{2} {O→H}_{2} + OH$

Dong H. Zhang; J. Z. H. Zhang

J. Chem. Phys. 112, 585–591 (2000) https://doi.org/10.1063/1.480551

Abstract

View articletitled, The semirigid vibrating rotor target model for atom-polyatom reaction: Application to <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H+H</mi><mrow><mn>2</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">O→H</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">+</mi><mi mathvariant="normal" xmlns="">OH</mi></math>

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Intermolecular potential energy surfaces and bound states in F–HF

Markus Meuwly; Jeremy M. Hutson

J. Chem. Phys. 112, 592–600 (2000) https://doi.org/10.1063/1.480552

Abstract

View articletitled, Intermolecular potential energy surfaces and bound states in F–HF

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Femtosecond photoelectron spectroscopy of $I_{2}^{-} ({CO}_{2})_{n}$ clusters $(n=4, 6, 9, 12, 14, 16)$

B. Jefferys Greenblatt; Martin T. Zanni; Daniel M. Neumark

J. Chem. Phys. 112, 601–612 (2000) https://doi.org/10.1063/1.480685

Abstract

View articletitled, Femtosecond photoelectron spectroscopy of <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">I</mi><mrow><mn>2</mn></mrow><mrow><mi>−</mi></mrow></msubsup><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">CO</mi><mrow><mn>2</mn></mrow></msub><msub xmlns=""><mi>)</mi><mrow><mi>n</mi></mrow></msub></math> clusters <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">(n=4, 6, 9, 12, 14, 16) </mtext></math>

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$S_{1} {–S}_{2}$ vibronic coupling in trans-1,3,5-hexatriene. I. Electronic structure calculations

Clemens Woywod; William C. Livingood; John H. Frederick

J. Chem. Phys. 112, 613–625 (2000) https://doi.org/10.1063/1.480553

Abstract

View articletitled, <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>S</mi><mrow><mn>1</mn></mrow></msub><msub xmlns=""><mi>–S</mi><mrow><mn>2</mn></mrow></msub></math> vibronic coupling in trans-1,3,5-hexatriene. I. Electronic structure calculations

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$S_{1} {–S}_{2}$ vibronic coupling in trans-1,3,5-hexatriene. II. Theoretical investigation of absorption and resonance Raman spectra

Clemens Woywod; William C. Livingood; John H. Frederick

J. Chem. Phys. 112, 626–640 (2000) https://doi.org/10.1063/1.480554

Abstract

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Microwave spectra of CuOD and AgOD: Molecular structure and harmonic force field of CuOH and AgOH

Christopher J. Whitham; Hiroyuki Ozeki; Shuji Saito

J. Chem. Phys. 112, 641–646 (2000) https://doi.org/10.1063/1.480725

Abstract

View articletitled, Microwave spectra of CuOD and AgOD: Molecular structure and harmonic force field of CuOH and AgOH

Supplementary Material

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Photo- versus pulsed field-ionization of individual high n $(n ≲ 57)$ Rydberg states: Resolved $d,g$ series of benzene

Klaus Siglow; Hans Jürgen Neusser

J. Chem. Phys. 112, 647–653 (2000) https://doi.org/10.1063/1.480676

Abstract

View articletitled, Photo- versus pulsed field-ionization of individual high n <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">(n</mi><mi mathvariant="normal" xmlns="">≲</mi><mtext xmlns="">57)</mtext></math> Rydberg states: Resolved <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">d,g</mi></math> series of benzene

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Emission by collisional $D_{2} –He$ pairs at temperatures from 2 to 20 kK

Dominik Hammer; Lothar Frommhold

J. Chem. Phys. 112, 654–657 (2000) https://doi.org/10.1063/1.480601

Abstract

View articletitled, Emission by collisional <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">D</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub><mi mathvariant="normal" xmlns="">–He</mi></math> pairs at temperatures from 2 to 20 kK

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Photofragmentation of ammonia at 193.3 nm: Bimodal rotational distributions and vibrational excitation of ${NH}_{2} (Ã)$

Richard A. Loomis; Jonathan P. Reid; Stephen R. Leone

J. Chem. Phys. 112, 658–669 (2000) https://doi.org/10.1063/1.480677

Abstract

View articletitled, Photofragmentation of ammonia at 193.3 nm: Bimodal rotational distributions and vibrational excitation of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">NH</mi><mrow><mi mathvariant="normal">2</mi></mrow></msub><mi xmlns="">(Ã)</mi></math>

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$Cl+HD$ $(v=1; J=1,2)$ reaction dynamics: Comparison between theory and experiment

S. A. Kandel; A. J. Alexander; Z. H. Kim; R. N. Zare; F. J. Aoiz; L. Bañares; J. F. Castillo; V. Sáez Rábanos

J. Chem. Phys. 112, 670–685 (2000) https://doi.org/10.1063/1.480602

Abstract

View articletitled, <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">Cl+HD</mi></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">(v=1; J=1,2)</mtext></math> reaction dynamics: Comparison between theory and experiment

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Dynamics and energy release in benzene/Ar cluster dissociation

V. Bernshtein; I. Oref

J. Chem. Phys. 112, 686–697 (2000) https://doi.org/10.1063/1.480714

Abstract

View articletitled, Dynamics and energy release in benzene/Ar cluster dissociation

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Formation mechanism for polycyclic aromatic hydrocarbons in methane flames

K. Siegmann; K. Sattler

J. Chem. Phys. 112, 698–709 (2000) https://doi.org/10.1063/1.480648

Abstract

View articletitled, Formation mechanism for polycyclic aromatic hydrocarbons in methane flames

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Topology versus temperature: Thermal behavior of $H^{+} (H_{2} O)_{8}$ and $H^{+} (H_{2} O)_{16}$

Sherwin J. Singer; Shannon McDonald; Lars Ojamäe

J. Chem. Phys. 112, 710–716 (2000) https://doi.org/10.1063/1.480603

Abstract

View articletitled, Topology versus temperature: Thermal behavior of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">H</mi><mrow><mi>+</mi></mrow></msup><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi><msub xmlns=""><mi>)</mi><mrow><mn>8</mn></mrow></msub></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">H</mi><mrow><mi>+</mi></mrow></msup><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi><msub xmlns=""><mi>)</mi><mrow><mn>16</mn></mrow></msub></math>

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Quantum Monte Carlo investigation of small ${}^{4}{He}$ clusters with a ${}^{3}{He}$ impurity

Dario Bressanini; Matteo Zavaglia; Massimo Mella; Gabriele Morosi

J. Chem. Phys. 112, 717–722 (2000) https://doi.org/10.1063/1.480604

Abstract

View articletitled, Quantum Monte Carlo investigation of small <math xmlns="http://www.w3.org/1998/Math/MathML"><mmultiscripts xmlns=""><mi mathvariant="normal">He</mi><mtext></mtext><mtext></mtext><mprescripts></mprescripts><mtext></mtext><mn>4</mn></mmultiscripts></math> clusters with a <math xmlns="http://www.w3.org/1998/Math/MathML"><mmultiscripts xmlns=""><mi mathvariant="normal">He</mi><mtext></mtext><mtext></mtext><mprescripts></mprescripts><mtext></mtext><mn>3</mn></mmultiscripts></math> impurity

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Ab initio investigations on the ${HOSO}_{2} {+O}_{2} {→SO}_{3} {+HO}_{2}$ reaction

D. Majumdar; Gap-Sue Kim; Jongseob Kim; Kyung Seok Oh; Jin Yong Lee; Kwang S. Kim; Won Yong Choi; Sung-Hoon Lee; Myung-Ho Kang; Byung Jin Mhin

J. Chem. Phys. 112, 723–730 (2000) https://doi.org/10.1063/1.480605

Abstract

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Relaxation of vibrationally excited ${HCN}^{+}$ and ${DCN}^{+}$ ions in collisions with He

A. Wisthaler; A. Hansel; M. Schwarzmann; Ch. Scheiring; W. Lindinger; E. E. Ferguson

J. Chem. Phys. 112, 731–735 (2000) https://doi.org/10.1063/1.480644

Abstract

View articletitled, Relaxation of vibrationally excited <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">HCN</mi><mrow><mi mathvariant="normal">+</mi></mrow></msup></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">DCN</mi><mrow><mi mathvariant="normal">+</mi></mrow></msup></math> ions in collisions with He

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Nuclear magnetic shielding in the acetylene isotopomers calculated from correlated shielding surfaces

Richard D. Wigglesworth; William T. Raynes; Sheela Kirpekar; Jens Oddershede; Stephan P. A. Sauer

J. Chem. Phys. 112, 736–746 (2000) https://doi.org/10.1063/1.480697

Abstract

View articletitled, Nuclear magnetic shielding in the acetylene isotopomers calculated from correlated shielding surfaces

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The gas-phase structure of chloroferrocene from microwave spectra

Brian J. Drouin; Jennifer J. Dannemiller; Stephen G. Kukolich

J. Chem. Phys. 112, 747–751 (2000) https://doi.org/10.1063/1.480708

Abstract

View articletitled, The gas-phase structure of chloroferrocene from microwave spectra

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The interaction of gold clusters with methanol molecules: Infrared photodissociation of mass-selected ${Au}_{n}^{+} {(CH}_{3} {OH)}_{m}$

G. Dietrich; S. Krückeberg; K. Lützenkirchen; L. Schweikhard; C. Walther

J. Chem. Phys. 112, 752–760 (2000) https://doi.org/10.1063/1.480718

Abstract

View articletitled, The interaction of gold clusters with methanol molecules: Infrared photodissociation of mass-selected <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">Au</mi><mrow><mi>n</mi></mrow><mrow><mi>+</mi></mrow></msubsup><msub xmlns=""><mi mathvariant="normal">(CH</mi><mrow><mi mathvariant="normal">3</mi></mrow></msub><msub xmlns=""><mi mathvariant="normal">OH)</mi><mrow><mi>m</mi></mrow></msub></math>

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The interaction of gold clusters with methanol molecules: Ab initio molecular dynamics of ${Au}_{n}^{+} {CH}_{3} OH$ and ${Au}_{n} {CH}_{3} OH$

Roger Rousseau; Dominik Marx

J. Chem. Phys. 112, 761–769 (2000) https://doi.org/10.1063/1.480719

Abstract

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Chemiluminescent reactions of excited calcium atoms with HCl and HBr: Selective charge-transfer “harpooning” and synchronized intermediate complex rearrangement

Miguel De Castro; Roberto Candori; Fernando Pirani; Vincenzo Aquilanti; Macarena Garay; Angel González Ureña

J. Chem. Phys. 112, 770–780 (2000) https://doi.org/10.1063/1.480607

Abstract

View articletitled, Chemiluminescent reactions of excited calcium atoms with HCl and HBr: Selective charge-transfer “harpooning” and synchronized intermediate complex rearrangement

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Potential energy surfaces for the $CN {(X}^{2} Σ^{+} {,A}^{2} Π) Ar$ system and inelastic scattering within the A state

Millard H. Alexander; Xin Yang; Paul J. Dagdigian; Andreas Berning; Hans-Joachim Werner

J. Chem. Phys. 112, 781–791 (2000) https://doi.org/10.1063/1.480720

Abstract

View articletitled, Potential energy surfaces for the <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">CN</mi><msup xmlns=""><mi>(X </mi><mrow><mn>2</mn></mrow></msup><msup xmlns=""><mi>Σ</mi><mrow><mi>+</mi></mrow></msup><msup xmlns=""><mi>,A </mi><mrow><mn>2</mn></mrow></msup><mi xmlns="">Π)</mi><mi mathvariant="normal" xmlns="">Ar</mi></math> system and inelastic scattering within the A state

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The electronic structure of ${PdC}_{2} H$ and ${PdC}_{2} HN$ determined by anion photoelectron spectroscopy

Vicki D. Moravec; Caroline C. Jarrold

J. Chem. Phys. 112, 792–798 (2000) https://doi.org/10.1063/1.480608

Abstract

View articletitled, The electronic structure of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">PdC</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">H</mi></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">PdC</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">HN</mi></math> determined by anion photoelectron spectroscopy

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CONDENSED PHASE DYNAMICS, STRUCTURE, AND THERMODYNAMICS: SPECTROSCOPY, REACTIONS, AND RELAXATION

Simple physical model of liquid water

Hajime Tanaka

J. Chem. Phys. 112, 799–809 (2000) https://doi.org/10.1063/1.480609

Abstract

View articletitled, Simple physical model of liquid water

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A self-consistent integral equation study of the structure and thermodynamics of the penetrable sphere fluid

Maria-Jose Fernaud; Enrique Lomba; Lloyd L. Lee

J. Chem. Phys. 112, 810–816 (2000) https://doi.org/10.1063/1.480649

Abstract

View articletitled, A self-consistent integral equation study of the structure and thermodynamics of the penetrable sphere fluid

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Influences of concerted cluster diffusion on single-file diffusion of ${CF}_{4}$ in ${AlPO}_{4}$ -5 and Xe in ${AlPO}_{4}$ -31

David S. Sholl; Cha Kun Lee

J. Chem. Phys. 112, 817–824 (2000) https://doi.org/10.1063/1.480610

Abstract

View articletitled, Influences of concerted cluster diffusion on single-file diffusion of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CF</mi><mrow><mn>4</mn></mrow></msub></math> in <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">AlPO</mi><mrow><mn>4</mn></mrow></msub></math>-5 and Xe in <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">AlPO</mi><mrow><mn>4</mn></mrow></msub></math>-31

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Rescaling of diffusion coefficients in two-time scale chemical systems

Damián E. Strier; Silvina Ponce Dawson

J. Chem. Phys. 112, 825–834 (2000) https://doi.org/10.1063/1.480650

Abstract

View articletitled, Rescaling of diffusion coefficients in two-time scale chemical systems

Supplementary Material

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Host–guest interactions in an organic crystal: β-hydroquinone clathrate with Ne and HF guests

Kersti Hermansson

J. Chem. Phys. 112, 835–840 (2000) https://doi.org/10.1063/1.480645

Abstract

View articletitled, Host–guest interactions in an organic crystal: β-hydroquinone clathrate with Ne and HF guests

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Resonance Raman study of the solvatochromic electronic transitions of $[Ru ({NH}_{3})_{4} bipyridine]^{2+}$ in methanol and dimethylsulfoxide

John Streiff; Jeanne L. McHale

J. Chem. Phys. 112, 841–850 (2000) https://doi.org/10.1063/1.480721

Abstract

View articletitled, Resonance Raman study of the solvatochromic electronic transitions of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">[</mi><mi mathvariant="normal" xmlns="">Ru</mi><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">NH</mi><mrow><mn>3</mn></mrow></msub><msub xmlns=""><mi>)</mi><mrow><mn>4</mn></mrow></msub><mi mathvariant="normal" xmlns="">bipyridine</mi><msup xmlns=""><mi>]</mi><mrow><mtext>2+</mtext></mrow></msup></math> in methanol and dimethylsulfoxide

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Gas–liquid nucleation in associating fluids

V. Talanquer; David W. Oxtoby

J. Chem. Phys. 112, 851–856 (2000) https://doi.org/10.1063/1.480611

Abstract

View articletitled, Gas–liquid nucleation in associating fluids

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Structure of liquid caesium–bismuth alloys studied by neutron diffraction

S. A. van der Aart; V. W. J. Verhoeven; P. Verkerk; W. van der Lugt

J. Chem. Phys. 112, 857–863 (2000) https://doi.org/10.1063/1.480612

Abstract

View articletitled, Structure of liquid caesium–bismuth alloys studied by neutron diffraction

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Molecular dynamics simulation of limiting conductances for LiCl, NaBr, and CsBr in supercritical water

S. H. Lee; P. T. Cummings

J. Chem. Phys. 112, 864–869 (2000) https://doi.org/10.1063/1.480613

Abstract

View articletitled, Molecular dynamics simulation of limiting conductances for LiCl, NaBr, and CsBr in supercritical water

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Constant pressure path integral molecular dynamics studies of quantum effects in the liquid state properties of n-alkanes

E. Balog; A. L. Hughes; G. J. Martyna

J. Chem. Phys. 112, 870–880 (2000) https://doi.org/10.1063/1.480614

Abstract

View articletitled, Constant pressure path integral molecular dynamics studies of quantum effects in the liquid state properties of n-alkanes

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SURFACES, INTERFACES, AND MATERIALS

Structural change of Langmuir and Langmuir–Blodgett films of alkylDCNQI induced by charge-transfer reaction at the air–water interface

Keiichi Ikegami; Minbo Lan; Takayoshi Nakamura

J. Chem. Phys. 112, 881–886 (2000) https://doi.org/10.1063/1.480615

Abstract

View articletitled, Structural change of Langmuir and Langmuir–Blodgett films of alkylDCNQI induced by charge-transfer reaction at the air–water interface

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Geometrical reconstructions and electronic relaxations of silicon surfaces. I. An electron density topological study of H-covered and clean $Si(111)(1×1)$ surfaces

Fausto Cargnoni; Carlo Gatti; Emanuela May; Dario Narducci

J. Chem. Phys. 112, 887–899 (2000) https://doi.org/10.1063/1.480616

Abstract

View articletitled, Geometrical reconstructions and electronic relaxations of silicon surfaces. I. An electron density topological study of H-covered and clean <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">Si(111)(1×1)</mi></math> surfaces

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Simulation of adsorption kinetics of lipid vesicles

V. P. Zhdanov; C. A. Keller; K. Glasmästar; B. Kasemo

J. Chem. Phys. 112, 900–909 (2000) https://doi.org/10.1063/1.480617

Abstract

View articletitled, Simulation of adsorption kinetics of lipid vesicles

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Nonequilibrium molecular dynamics simulation of transport and separation of gases in carbon nanopores. II. Binary and ternary mixtures and comparison with the experimental data

Lifang Xu; Mehran G. Sedigh; Theodore T. Tsotsis; Muhammad Sahimi

J. Chem. Phys. 112, 910–922 (2000) https://doi.org/10.1063/1.480618

Abstract

View articletitled, Nonequilibrium molecular dynamics simulation of transport and separation of gases in carbon nanopores. II. Binary and ternary mixtures and comparison with the experimental data

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Optical reflectivity changes induced by adsorption on metal surfaces: The origin and applications to monitoring adsorption kinetics

Joseph Dvorak; Hai-Lung Dai

J. Chem. Phys. 112, 923–934 (2000) https://doi.org/10.1063/1.480722

Abstract

View articletitled, Optical reflectivity changes induced by adsorption on metal surfaces: The origin and applications to monitoring adsorption kinetics

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Phase transformations and electronic properties in mixed-metal oxides: Experimental and theoretical studies on the behavior of ${NiMoO}_{4}$ and ${MgMoO}_{4}$

José A. Rodriguez; Jonathan C. Hanson; Sanjay Chaturvedi; Amitesh Maiti; Joaquin L. Brito

J. Chem. Phys. 112, 935–945 (2000) https://doi.org/10.1063/1.480619

Abstract

View articletitled, Phase transformations and electronic properties in mixed-metal oxides: Experimental and theoretical studies on the behavior of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">NiMoO</mi><mrow><mi mathvariant="normal">4</mi></mrow></msub></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">MgMoO</mi><mrow><mi mathvariant="normal">4</mi></mrow></msub></math>

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Layering transition at the free surface of 12CB observed by scanning angle reflectometry

Naoto Sakamoto; Keiji Sakai; Kenshiro Takagi

J. Chem. Phys. 112, 946–953 (2000) https://doi.org/10.1063/1.480620

Abstract

View articletitled, Layering transition at the free surface of 12CB observed by scanning angle reflectometry

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Structure and interaction between ionic layers

M. Hernández-Contreras; P. Pincus

J. Chem. Phys. 112, 954–959 (2000) https://doi.org/10.1063/1.480606

Abstract

View articletitled, Structure and interaction between ionic layers

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Elementary mechanisms governing the dynamics of silica

Normand Mousseau; G. T. Barkema; Simon W. de Leeuw

J. Chem. Phys. 112, 960–964 (2000) https://doi.org/10.1063/1.480621

Abstract

View articletitled, Elementary mechanisms governing the dynamics of silica

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Diffusion anomaly from analytical formula

Subir Sarkar; A. V. Anil Kumar; Subramanian Yashonath

J. Chem. Phys. 112, 965–969 (2000) https://doi.org/10.1063/1.480646

Abstract

View articletitled, Diffusion anomaly from analytical formula

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Determination of the helium/Si(111)–(1×1)H potential

J. R. Buckland; W. Allison

J. Chem. Phys. 112, 970–978 (2000) https://doi.org/10.1063/1.480723

Abstract

View articletitled, Determination of the helium/Si(111)–(1×1)H potential

Supplementary Material

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Ion-stimulated desorption of $O^{+}$ from the oxygenated TiC(111) surface: The role of nonadiabatic electronic transitions and the band effect

R. Souda; H. Kawanowa; S. Otani; T. Aizawa

J. Chem. Phys. 112, 979–985 (2000) https://doi.org/10.1063/1.480622

Abstract

View articletitled, Ion-stimulated desorption of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">O</mi><mrow><mi mathvariant="normal">+</mi></mrow></msup></math> from the oxygenated TiC(111) surface: The role of nonadiabatic electronic transitions and the band effect

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Core-induced photofragmentation of acetonitrile adsorbed on Au(111) and Pt(111)

Ph. Parent; C. Laffon; F. Bournel

J. Chem. Phys. 112, 986–991 (2000) https://doi.org/10.1063/1.480724

Abstract

View articletitled, Core-induced photofragmentation of acetonitrile adsorbed on Au(111) and Pt(111)

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An evaluation of the semiclassical Herman–Kluk (HK) propagator for molecule–surface reactive scattering

Drew A. McCormack

J. Chem. Phys. 112, 992–1001 (2000) https://doi.org/10.1063/1.480623

Abstract

View articletitled, An evaluation of the semiclassical Herman–Kluk (HK) propagator for molecule–surface reactive scattering

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POLYMERS, BIOPOLYMERS, AND COMPLEX SYSTEMS

Lattice model of living polymerization. II. Interplay between polymerization and phase stability

Jacek Dudowicz; Karl F. Freed; Jack F. Douglas

J. Chem. Phys. 112, 1002–1010 (2000) https://doi.org/10.1063/1.480624

Abstract

View articletitled, Lattice model of living polymerization. II. Interplay between polymerization and phase stability

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Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Benoı̂t Champagne; Josep M. Luis; Miquel Duran; Jose Luis Andrés; Bernard Kirtman

J. Chem. Phys. 112, 1011–1019 (2000) https://doi.org/10.1063/1.480651

Abstract

View articletitled, Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

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Quasi-elastic Raman scattering and free volume in isotropic pressure-densified atactic poly(methyl methacrylate) glasses

M. Schmidt; A. Brodin; P. Jacobsson; F. H. J. Maurer

J. Chem. Phys. 112, 1020–1028 (2000) https://doi.org/10.1063/1.480625

Abstract

View articletitled, Quasi-elastic Raman scattering and free volume in isotropic pressure-densified atactic poly(methyl methacrylate) glasses

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Light scattering by fluctuations within a nematic wetting layer in a isotropic phase of a liquid crystal

Reinhard Sigel; Gert Strobl

J. Chem. Phys. 112, 1029–1039 (2000) https://doi.org/10.1063/1.480626

Abstract

View articletitled, Light scattering by fluctuations within a nematic wetting layer in a isotropic phase of a liquid crystal

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Calculation of the lifetime of positronium in polymers via molecular dynamics simulations

Heiko Schmitz; Florian Müller-Plathe

J. Chem. Phys. 112, 1040–1045 (2000) https://doi.org/10.1063/1.480627

Abstract

View articletitled, Calculation of the lifetime of positronium in polymers via molecular dynamics simulations

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Induced nematic phase in a polymer/liquid crystal mixture

Akihiko Matsuyama; Tadaya Kato

J. Chem. Phys. 112, 1046–1049 (2000) https://doi.org/10.1063/1.480628

Abstract

View articletitled, Induced nematic phase in a polymer/liquid crystal mixture

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Gaussian model of protein folding

Burak Erman; Ken Dill

J. Chem. Phys. 112, 1050–1056 (2000) https://doi.org/10.1063/1.480629

Abstract

View articletitled, Gaussian model of protein folding

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LETTERS TO THE EDITOR

Notes

Study of the ultrasonic relaxation and cis–trans isomerization in propyl formate: Evidence from low frequency spectrometry

S. Z. Mirzaev; P. K. Khabibullaev; V. S. Kononenko; A. A. Saidov

J. Chem. Phys. 112, 1057–1058 (2000) https://doi.org/10.1063/1.480643

Abstract

View articletitled, Study of the ultrasonic relaxation and cis–trans isomerization in propyl formate: Evidence from low frequency spectrometry

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Comments

Comment on “Molecular dynamics simulations in the grand canonical ensemble: Formulation of a bias potential for umbrella sampling” [J. Chem. Phys. 110, 8295 (1999)]

Mihaly Mezei

J. Chem. Phys. 112, 1059–1060 (2000) https://doi.org/10.1063/1.480630

Abstract

View articletitled, Comment on “Molecular dynamics simulations in the grand canonical ensemble: Formulation of a bias potential for umbrella sampling” [J. Chem. Phys. 110, 8295 (1999)]

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Issues

COMMUNICATIONS

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

Notes

Comments

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