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The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations

Maurı́cio D. Coutinho-Neto; Alexandra Viel; Uwe Manthe

J. Chem. Phys. 121, 9207–9210 (2004) https://doi.org/10.1063/1.1814356

Abstract

View articletitled, The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations

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ARTICLES

Theoretical Methods and Algorithms

Full configuration interaction potential energy curves for the $X^{1} Σ_{g}^{+},$ $B^{1} Δ_{g},$ and $B^{'}^{1} Σ_{g}^{+}$ states of $C_{2} :$ A challenge for approximate methods

Micah L. Abrams; C. David Sherrill

J. Chem. Phys. 121, 9211–9219 (2004) https://doi.org/10.1063/1.1804498

Abstract

View articletitled, Full configuration interaction potential energy curves for the <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>X </mi><mrow><mn>1</mn></mrow></msup><msubsup xmlns=""><mi>Σ</mi><mrow><mi>g</mi></mrow><mrow><mi>+</mi></mrow></msubsup><mi xmlns="">,</mi></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>B </mi><mrow><mn>1</mn></mrow></msup><msub xmlns=""><mi>Δ</mi><mrow><mi>g</mi></mrow></msub><mi xmlns="">,</mi></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>B</mi><mrow><mi>′</mi></mrow></msup><msup xmlns=""><mi> </mi><mrow><mn>1</mn></mrow></msup><msubsup xmlns=""><mi>Σ</mi><mrow><mi>g</mi></mrow><mrow><mi>+</mi></mrow></msubsup></math> states of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">C</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">:</mi></math> A challenge for approximate methods

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An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: Applications to localized occupied orbitals

Joseph E. Subotnik; Yihan Shao; WanZhen Liang; Martin Head-Gordon

J. Chem. Phys. 121, 9220–9229 (2004) https://doi.org/10.1063/1.1790971

Abstract

View articletitled, An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: Applications to localized occupied orbitals

Supplementary Material

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Coping with the node problem in quantum hydrodynamics: The covering function method

Dmytro Babyuk; Robert E. Wyatt

J. Chem. Phys. 121, 9230–9238 (2004) https://doi.org/10.1063/1.1801211

Abstract

View articletitled, Coping with the node problem in quantum hydrodynamics: The covering function method

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Density functional response theory calculations of three-photon absorption

Peter Cronstrand; Branislav Jansik; Dan Jonsson; Yi Luo; Hans Ågren

J. Chem. Phys. 121, 9239–9246 (2004) https://doi.org/10.1063/1.1804175

Abstract

View articletitled, Density functional response theory calculations of three-photon absorption

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Quantum statistical mechanics with Gaussians: Equilibrium properties of van der Waals clusters

Pavel A. Frantsuzov; Vladimir A. Mandelshtam

J. Chem. Phys. 121, 9247–9256 (2004) https://doi.org/10.1063/1.1804495

Abstract

View articletitled, Quantum statistical mechanics with Gaussians: Equilibrium properties of van der Waals clusters

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Calculation of excited-state properties using general coupled-cluster and configuration-interaction models

Mihály Kállay; Jürgen Gauss

J. Chem. Phys. 121, 9257–9269 (2004) https://doi.org/10.1063/1.1805494

Abstract

View articletitled, Calculation of excited-state properties using general coupled-cluster and configuration-interaction models

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Cooperating or fighting with control noise in the optimal manipulation of quantum dynamics

Feng Shuang; Herschel Rabitz

J. Chem. Phys. 121, 9270–9278 (2004) https://doi.org/10.1063/1.1799591

Abstract

View articletitled, Cooperating or fighting with control noise in the optimal manipulation of quantum dynamics

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An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature

D. J. Diestler; Z.-B. Wu; X. C. Zeng

J. Chem. Phys. 121, 9279–9282 (2004) https://doi.org/10.1063/1.1806811

Abstract

View articletitled, An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature

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Multidimensional density operator propagations in open systems: Model studies on vibrational relaxations and surface sticking processes

Christoph Cattarius; Hans-Dieter Meyer

J. Chem. Phys. 121, 9283–9296 (2004) https://doi.org/10.1063/1.1807392

Abstract

View articletitled, Multidimensional density operator propagations in open systems: Model studies on vibrational relaxations and surface sticking processes

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Frame transformation relations for fluxional symmetric rotor dimers

Horace T. Crogman; William G. Harter

J. Chem. Phys. 121, 9297–9312 (2004) https://doi.org/10.1063/1.1786572

Abstract

View articletitled, Frame transformation relations for fluxional symmetric rotor dimers

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Efficient calculation of potential energy surfaces for the generation of vibrational wave functions

Guntram Rauhut

J. Chem. Phys. 121, 9313–9322 (2004) https://doi.org/10.1063/1.1804174

Abstract

View articletitled, Efficient calculation of potential energy surfaces for the generation of vibrational wave functions

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Atomic spectral methods for molecular electronic structure calculations

P. W. Langhoff; J. A. Boatz; R. J. Hinde; J. A. Sheehy

J. Chem. Phys. 121, 9323–9342 (2004) https://doi.org/10.1063/1.1794634

Abstract

View articletitled, Atomic spectral methods for molecular electronic structure calculations

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

Dynamics of $(H^{-}, H_{2})$ collisions: A time-dependent quantum mechanical investigation on a new ab initio potential energy surface

Aditya Narayan Panda; N. Sathyamurthy

J. Chem. Phys. 121, 9343–9351 (2004) https://doi.org/10.1063/1.1797711

Abstract

View articletitled, Dynamics of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">(</mi><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 xmlns="">)</mi></math> collisions: A time-dependent quantum mechanical investigation on a new ab initio potential energy surface

Supplementary Material

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Nonadiabatic energy transfer studies of $O (^{1} D)+ N_{2} {(X}^{1} Σ_{g}^{+})→ O (^{3} P)+ N_{2} {(X}^{1} Σ_{g}^{+})$ by time-dependent wave packet

Tian-Shu Chu; Ting-Xian Xie; Ke-Li Han

J. Chem. Phys. 121, 9352–9360 (2004) https://doi.org/10.1063/1.1805514

Abstract

View articletitled, Nonadiabatic energy transfer studies of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">O</mi><msup xmlns=""><mi>(</mi><mrow><mn>1</mn></mrow></msup><mi xmlns="">D)+</mi><msub xmlns=""><mi mathvariant="normal">N</mi><mrow><mn>2</mn></mrow></msub><msup xmlns=""><mi>(X </mi><mrow><mn>1</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><msub xmlns=""><mi mathvariant="normal">N</mi><mrow><mn>2</mn></mrow></msub><msup xmlns=""><mi>(X </mi><mrow><mn>1</mn></mrow></msup><msubsup xmlns=""><mi>Σ</mi><mrow><mi>g</mi></mrow><mrow><mi>+</mi></mrow></msubsup><mi xmlns="">)</mi></math> by time-dependent wave packet

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The ability of silylenes to bind excess electrons: Electron affinities of $Si X_{2},$ and $Si XY$ species $(X,Y= {H,CH}_{3}, {SiH}_{3}, F,Cl,Br)$

Joseph D. Larkin; Henry F. Schaefer, III

J. Chem. Phys. 121, 9361–9367 (2004) https://doi.org/10.1063/1.1790951

Abstract

View articletitled, The ability of silylenes to bind excess electrons: Electron affinities of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">Si</mi><msub xmlns=""><mi>X</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">,</mi></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">Si</mi><mi xmlns="">XY</mi></math> species <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">(X,Y=</mi><msub xmlns=""><mi mathvariant="normal">H,CH</mi><mrow><mn>3</mn></mrow></msub><mi xmlns="">,</mi><msub xmlns=""><mi mathvariant="normal">SiH</mi><mrow><mn>3</mn></mrow></msub><mi xmlns="">,</mi><mi mathvariant="normal" xmlns="">F,Cl,Br</mi><mi xmlns="">)</mi></math>

Supplementary Material

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Photodissociation of CCH: Classical trajectory calculations involving seven electronic states

Gökşin Apaydın; William H. Fink; William M. Jackson

J. Chem. Phys. 121, 9368–9377 (2004) https://doi.org/10.1063/1.1793912

Abstract

View articletitled, Photodissociation of CCH: Classical trajectory calculations involving seven electronic states

Supplementary Material

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Application of direct potential fitting to line position data for the $X^{1} Σ^{+}$ and $A^{1} Σ^{+}$ states of LiH

John A. Coxon; Cameron S. Dickinson

J. Chem. Phys. 121, 9378–9388 (2004) https://doi.org/10.1063/1.1788659

Abstract

View articletitled, Application of direct potential fitting to line position data for the <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>X </mi><mrow><mn>1</mn></mrow></msup><msup xmlns=""><mi>Σ</mi><mrow><mi>+</mi></mrow></msup></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>A </mi><mrow><mn>1</mn></mrow></msup><msup xmlns=""><mi>Σ</mi><mrow><mi>+</mi></mrow></msup></math> states of LiH

Supplementary Material

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On the ultraviolet photodissociation of $H_{2} Te$

Aleksey B. Alekseyev; Heinz-Peter Liebermann; Curt Wittig

J. Chem. Phys. 121, 9389–9395 (2004) https://doi.org/10.1063/1.1799572

Abstract

View articletitled, On the ultraviolet photodissociation of <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="">Te</mi></math>

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Fine structure of the ${(S}_{1} {←S}_{})$ band origins of phthalocyanine molecules in helium droplets

Rudolf Lehnig; Mikhail Slipchenko; Susumu Kuma; Takamasa Momose; Boris Sartakov; Andrey Vilesov

J. Chem. Phys. 121, 9396–9405 (2004) https://doi.org/10.1063/1.1804945

Abstract

View articletitled, Fine structure of the <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></mn></mrow></msub><mi xmlns="">)</mi></math> band origins of phthalocyanine molecules in helium droplets

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Collision energy transfer in collision of ${NH}_{4}^{+} ({NH}_{3})_{n−1}$ $(n=3–9)$ with ${ND}_{3}$

Takaaki Orii; Yoshiki Okada; Kazuo Takeuchi; Masahiko Ichihashi; Tamotsu Kondow

J. Chem. Phys. 121, 9406–9416 (2004) https://doi.org/10.1063/1.1804179

Abstract

View articletitled, Collision energy transfer in collision of <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">NH</mi><mrow><mn>4</mn></mrow><mrow><mi>+</mi></mrow></msubsup><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">NH</mi><mrow><mn>3</mn></mrow></msub><msub xmlns=""><mi>)</mi><mrow><mtext>n−1</mtext></mrow></msub></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">(n=3–9)</mtext></math> with <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">ND</mi><mrow><mn>3</mn></mrow></msub></math>

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Appearance of bulk properties in small tungsten oxide clusters

Q. Sun; B. K. Rao; P. Jena; D. Stolcic; Y. D. Kim; Gerd Gantefor; A. W. Castleman, Jr.

J. Chem. Phys. 121, 9417–9422 (2004) https://doi.org/10.1063/1.1807374

Abstract

View articletitled, Appearance of bulk properties in small tungsten oxide clusters

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Differential and total $(e,2e)$ cross sections of simple polyatomic molecules

Christophe Champion; Jocelyn Hanssen; Paul-Antoine Hervieux

J. Chem. Phys. 121, 9423–9429 (2004) https://doi.org/10.1063/1.1805506

Abstract

View articletitled, Differential and total <math xmlns="http://www.w3.org/1998/Math/MathML"><mtext xmlns="">(e,2e)</mtext></math> cross sections of simple polyatomic molecules

Supplementary Material

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Near-infrared laser spectroscopy of NiI

W. S. Tam; Jianjun Ye; A. S.-C. Cheung

J. Chem. Phys. 121, 9430–9435 (2004) https://doi.org/10.1063/1.1806417

Abstract

View articletitled, Near-infrared laser spectroscopy of NiI

Supplementary Material

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Ultrafast excited-state dynamics in photochromic N-salicylideneaniline studied by femtosecond time-resolved REMPI spectroscopy

Chie Okabe; Takakazu Nakabayashi; Yoshiya Inokuchi; Nobuyuki Nishi; Hiroshi Sekiya

J. Chem. Phys. 121, 9436–9442 (2004) https://doi.org/10.1063/1.1801991

Abstract

View articletitled, Ultrafast excited-state dynamics in photochromic N-salicylideneaniline studied by femtosecond time-resolved REMPI spectroscopy

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Vibrational relaxation of oxygen in an argon cage

H. K. Shin

J. Chem. Phys. 121, 9443–9452 (2004) https://doi.org/10.1063/1.1804955

Abstract

View articletitled, Vibrational relaxation of oxygen in an argon cage

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A study of the correlation effects upon the modelization of the double exchange phenomenon

Yannick Carissan; Jean-Louis Heully; Nathalie Guihéry; Fabienne Alary

J. Chem. Phys. 121, 9453–9460 (2004) https://doi.org/10.1063/1.1806415

Abstract

View articletitled, A study of the correlation effects upon the modelization of the double exchange phenomenon

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The Cotton-Mouton effect of neon and argon: A benchmark study using highly correlated coupled cluster wave functions

Antonio Rizzo; Mihály Kállay; Jürgen Gauss; Filip Pawłowski; Poul Jørgensen; Christof Hättig

J. Chem. Phys. 121, 9461–9473 (2004) https://doi.org/10.1063/1.1805491

Abstract

View articletitled, The Cotton-Mouton effect of neon and argon: A benchmark study using highly correlated coupled cluster wave functions

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Direct ab initio dynamics study on the rate constants and kinetics isotope effects of ${CH}_{3} O + H \to {CH}_{2} O + H_{2}$ reaction

Qian Shu Li; Yue Zhang; Shaowen Zhang

J. Chem. Phys. 121, 9474–9480 (2004) https://doi.org/10.1063/1.1807391

Abstract

View articletitled, Direct ab initio dynamics study on the rate constants and kinetics isotope effects of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CH</mi><mrow><mn>3</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi><mi xmlns="">+</mi><mi mathvariant="normal" xmlns="">H</mi><mi xmlns="">→</mi><msub xmlns=""><mi mathvariant="normal">CH</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi><mi xmlns="">+</mi><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub></math> reaction

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Ion-molecule rate constants and branching ratios for the reaction of $N_{3}^{+} + O_{2}$ from 120 to 1400 K

Svetozar Popovic; Anthony J. Midey; Skip Williams; Abel I. Fernandez; A. A. Viggiano; Peng Zhang; K. Morokuma

J. Chem. Phys. 121, 9481–9488 (2004) https://doi.org/10.1063/1.1807376

Abstract

View articletitled, Ion-molecule rate constants and branching ratios for the reaction of <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup xmlns=""><mi mathvariant="normal">N</mi><mrow><mn>3</mn></mrow><mrow><mi>+</mi></mrow></msubsup><mi xmlns="">+</mi><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>2</mn></mrow></msub></math> from 120 to 1400 K

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Pendular-state spectroscopy of the $S_{1} - S_{}$ electronic transition of 9-cyanoanthracene

Reika Kanya; Yasuhiro Ohshima

J. Chem. Phys. 121, 9489–9497 (2004) https://doi.org/10.1063/1.1806420

Abstract

View articletitled, Pendular-state spectroscopy of the <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">S</mi><mrow><mn>1</mn></mrow></msub><mi xmlns="">–</mi><msub xmlns=""><mi mathvariant="normal">S</mi><mrow><mn></mn></mrow></msub></math> electronic transition of 9-cyanoanthracene

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Protonation study of peroxynitric acid and peroxynitrous acid

Randy L. Santiano; Joseph S. Francisco

J. Chem. Phys. 121, 9498–9509 (2004) https://doi.org/10.1063/1.1784779

Abstract

View articletitled, Protonation study of peroxynitric acid and peroxynitrous acid

Supplementary Material

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

Nucleation rates of water and heavy water using equations of state

Abdalla Obeidat; Jin-Song Li; Gerald Wilemski

J. Chem. Phys. 121, 9510–9516 (2004) https://doi.org/10.1063/1.1806400

Abstract

View articletitled, Nucleation rates of water and heavy water using equations of state

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Electric conductivities of 1:1 electrolytes in liquid methanol along the liquid-vapor coexistence curve up to the critical temperature. II. KBr and KI solutions

Taka-aki Hoshina; Kensuke Tanaka; Noriaki Tsuchihashi; Kazuyasu Ibuki; Masakatsu Ueno

J. Chem. Phys. 121, 9517–9525 (2004) https://doi.org/10.1063/1.1797211

Abstract

View articletitled, Electric conductivities of 1:1 electrolytes in liquid methanol along the liquid-vapor coexistence curve up to the critical temperature. II. KBr and KI solutions

Supplementary Material

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Transport coefficients of the Lennard-Jones model fluid. II Self-diffusion

Karsten Meier; Arno Laesecke; Stephan Kabelac

J. Chem. Phys. 121, 9526–9535 (2004) https://doi.org/10.1063/1.1786579

Abstract

View articletitled, Transport coefficients of the Lennard-Jones model fluid. II Self-diffusion

Supplementary Material

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Separation of metal ions in nitrate solution by ultrasonic atomization

Masanori Sato; Masayuki Ikeno; Toshitaka Fujii

J. Chem. Phys. 121, 9536–9538 (2004) https://doi.org/10.1063/1.1804173

Abstract

View articletitled, Separation of metal ions in nitrate solution by ultrasonic atomization

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Calculation of the aqueous solvation energy and entropy, as well as free energy, of simple polar solutes

Shunzhou Wan; Roland H. Stote; Martin Karplus

J. Chem. Phys. 121, 9539–9548 (2004) https://doi.org/10.1063/1.1789935

Abstract

View articletitled, Calculation of the aqueous solvation energy and entropy, as well as free energy, of simple polar solutes

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Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice

Haibo Yu; Wilfred F. van Gunsteren

J. Chem. Phys. 121, 9549–9564 (2004) https://doi.org/10.1063/1.1805516

Abstract

View articletitled, Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice

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A molecular dynamics simulation of the melting points and glass transition temperatures of myo- and neo-inositol

Stephen W. Watt; James A. Chisholm; William Jones; Sam Motherwell

J. Chem. Phys. 121, 9565–9573 (2004) https://doi.org/10.1063/1.1806792

Abstract

View articletitled, A molecular dynamics simulation of the melting points and glass transition temperatures of myo- and neo-inositol

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Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties

Jayant K. Singh; David A. Kofke

J. Chem. Phys. 121, 9574–9580 (2004) https://doi.org/10.1063/1.1808118

Abstract

View articletitled, Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties

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Molecular dynamics averaging of Xe chemical shifts in liquids

Cynthia J. Jameson; Devin N. Sears; Sohail Murad

J. Chem. Phys. 121, 9581–9592 (2004) https://doi.org/10.1063/1.1807817

Abstract

View articletitled, Molecular dynamics averaging of Xe chemical shifts in liquids

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Bimodal proton transfer in acid-base reactions in water

Matteo Rini; Dina Pines; Ben-Zion Magnes; Ehud Pines; Erik T. J. Nibbering

J. Chem. Phys. 121, 9593–9610 (2004) https://doi.org/10.1063/1.1804172

Abstract

View articletitled, Bimodal proton transfer in acid-base reactions in water

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Surfaces, Interfaces, and Materials

Ion dynamics in mixed alkali cadmium fluoride glasses

S. Ghosh; A. Ghosh

J. Chem. Phys. 121, 9611–9616 (2004) https://doi.org/10.1063/1.1806813

Abstract

View articletitled, Ion dynamics in mixed alkali cadmium fluoride glasses

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Synthesis of silver molybdate clusters driven by laser-annealing

C. Bréchignac; Ph. Cahuzac; N. Kebaili; A. Lando; A. Masson; M. Schmidt

J. Chem. Phys. 121, 9617–9622 (2004) https://doi.org/10.1063/1.1805497

Abstract

View articletitled, Synthesis of silver molybdate clusters driven by laser-annealing

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Vapor-liquid transitions of dipolar fluids in disordered porous media: Performance of angle-averaged potentials

C. Spöler; S. H. L. Klapp

J. Chem. Phys. 121, 9623–9629 (2004) https://doi.org/10.1063/1.1804151

Abstract

View articletitled, Vapor-liquid transitions of dipolar fluids in disordered porous media: Performance of angle-averaged potentials

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Interfacial stability of electrodeposition of cuprous oxide films

P. Neogi

J. Chem. Phys. 121, 9630–9638 (2004) https://doi.org/10.1063/1.1803541

Abstract

View articletitled, Interfacial stability of electrodeposition of cuprous oxide films

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The effect of surface roughness on the adhesion of solid surfaces for systems with and without liquid lubricant

V. N. Samoilov; I. M. Sivebaek; B. N. J. Persson

J. Chem. Phys. 121, 9639–9647 (2004) https://doi.org/10.1063/1.1806814

Abstract

View articletitled, The effect of surface roughness on the adhesion of solid surfaces for systems with and without liquid lubricant

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Comparative molecular dynamics study of ether- and ester-linked phospholipid bilayers

Keiko Shinoda; Wataru Shinoda; Teruhiko Baba; Masuhiro Mikami

J. Chem. Phys. 121, 9648–9654 (2004) https://doi.org/10.1063/1.1806791

Abstract

View articletitled, Comparative molecular dynamics study of ether- and ester-linked phospholipid bilayers

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Influence of molecular adsorption on the dielectric properties of a single wall nanotube: A model sensor

R. Langlet; M. Arab; F. Picaud; M. Devel; C. Girardet

J. Chem. Phys. 121, 9655–9665 (2004) https://doi.org/10.1063/1.1808120

Abstract

View articletitled, Influence of molecular adsorption on the dielectric properties of a single wall nanotube: A model sensor

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Time-dependent electron localization functions for coupled nuclear-electronic motion

M. Erdmann; E. K. U. Gross; V. Engel

J. Chem. Phys. 121, 9666–9670 (2004) https://doi.org/10.1063/1.1806812

Abstract

View articletitled, Time-dependent electron localization functions for coupled nuclear-electronic motion

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Interaction of NaCl with solid water

A. Borodin; O. Höfft; U. Kahnert; V. Kempter; A. Poddey; P. E. Blöchl

J. Chem. Phys. 121, 9671–9678 (2004) https://doi.org/10.1063/1.1805498

Abstract

View articletitled, Interaction of NaCl with solid water

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DNA-psoralen interaction: A single molecule experiment

M. S. Rocha; N. B. Viana; O. N. Mesquita

J. Chem. Phys. 121, 9679–9683 (2004) https://doi.org/10.1063/1.1806817

Abstract

View articletitled, DNA-psoralen interaction: A single molecule experiment

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Particle connectedness and cluster formation in sequential depositions of particles: Integral-equation theory

Panu Danwanichakul; Eduardo D. Glandt

J. Chem. Phys. 121, 9684–9692 (2004) https://doi.org/10.1063/1.1806816

Abstract

View articletitled, Particle connectedness and cluster formation in sequential depositions of particles: Integral-equation theory

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Network structures of polyhedral oligomeric silsesquioxane based nanocomposites: A Monte Carlo study

Yu-Jane Sheng; Wei-Jung Lin; Wen-Chang Chen

J. Chem. Phys. 121, 9693–9701 (2004) https://doi.org/10.1063/1.1808124

Abstract

View articletitled, Network structures of polyhedral oligomeric silsesquioxane based nanocomposites: A Monte Carlo study

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Polymers, Biopolymers, and Complex Systems

Ordered microstructures by assembly of $ABC$ 3-miktoarm star terpolymers and linear homopolymers

Teng Lu; Xuehao He; Haojun Liang

J. Chem. Phys. 121, 9702–9707 (2004) https://doi.org/10.1063/1.1792171

Abstract

View articletitled, Ordered microstructures by assembly of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">ABC</mi></math> 3-miktoarm star terpolymers and linear homopolymers

Supplementary Material

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Effect of ionization on the temperature- and pressure-induced phase transitions of poly(N-isopropylacrylamide) gels

Irina Nasimova; Takeshi Karino; Satoshi Okabe; Michihiro Nagao; Mitsuhiro Shibayama

J. Chem. Phys. 121, 9708–9715 (2004) https://doi.org/10.1063/1.1804491

Abstract

View articletitled, Effect of ionization on the temperature- and pressure-induced phase transitions of poly(N-isopropylacrylamide) gels

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Microrheology of entangled polymer solutions

Akira Furukawa

J. Chem. Phys. 121, 9716–9732 (2004) https://doi.org/10.1063/1.1806133

Abstract

View articletitled, Microrheology of entangled polymer solutions

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Texture formation under phase ordering and phase separation in polymer-liquid crystal mixtures

Susanta K. Das; Alejandro D. Rey

J. Chem. Phys. 121, 9733–9743 (2004) https://doi.org/10.1063/1.1804494

Abstract

View articletitled, Texture formation under phase ordering and phase separation in polymer-liquid crystal mixtures

Supplementary Material

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Theoretical strategy to provide atomistic models of comblike polymers: A generation algorithm combined with configurational bias Monte Carlo

David Curco; Carlos Alemán

J. Chem. Phys. 121, 9744–9752 (2004) https://doi.org/10.1063/1.1803812

Abstract

View articletitled, Theoretical strategy to provide atomistic models of comblike polymers: A generation algorithm combined with configurational bias Monte Carlo

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