Donald V Cramer : rechercher sur Z-Library

Physical Chemistry Chemical Physics

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 1.67 MB

english, 2009

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

Bernales, Varinia S., Marenich, Aleksandr V., Contreras, Renato, Cramer, Christopher J., Truhlar, Donald G.

Journal:

Chemical Reviews

Année:

1999

Langue:

english

Fichier:

PDF, 298 KB

english, 1999

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

Journal:

McGrath, Matthew J., Kuo, I-F. Will, Ngouana W., Brice F., Ghogomu, Julius N., Mundy, Christopher J., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G., Siepmann, J. Ilja

Année:

2012

Langue:

english

Fichier:

PDF, 472 KB

english, 2012

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.23 MB

english, 2013

Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose

Barrows, Susan E., Storer, Joey W., Cramer, Christopher J., French, Alfred D., Truhlar, Donald G.

Journal:

Donald E. Linn Jr., Yisong Guo, Stephen P. Cramer

Année:

1998

Langue:

english

Fichier:

PDF, 308 KB

english, 1998

A novel solution reaction of hexahydridoferrate(4−) with iron(II) that produces iron particles

Journal:

Inorganica Chimica Acta

Année:

2008

Langue:

english

Fichier:

PDF, 211 KB

english, 2008

Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange

Jason D. Thompson, Christopher J. Cramer, Donald G. Truhlar

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2005

Langue:

english

Fichier:

PDF, 358 KB

english, 2005

New Perspectives in Theoretical Chemistry

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 61 KB

english, 2006

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Kelly, Casey P., Cramer, Christopher J., Truhlar, Donald G.

Année:

2009

Langue:

english

Fichier:

PDF, 175 KB

english, 2009

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

Journal:

Journal of Chemical Theory and Computation

Année:

2005

Langue:

english

Fichier:

PDF, 153 KB

english, 2005

Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete–Continuum Solvation Models

Marenich, Aleksandr V., Ding, Wendu, Cramer, Christopher J., Truhlar, Donald G.

Journal:

The Journal of Physical Chemistry Letters

Année:

2012

Langue:

english

Fichier:

PDF, 459 KB

english, 2012

Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide

Kelly, Casey P., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Année:

2007

Langue:

english

Fichier:

PDF, 390 KB

english, 2007

Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 180 KB

english, 2009

A Universal Approach to Solvation Modeling

Accounts of Chemical Research

Journal:

Année:

2008

Langue:

english

Fichier:

PDF, 256 KB

english, 2008

Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution

Barrows, Susan E., Cramer, Christopher J., Truhlar, Donald G., Elovitz, Michael S., Weber, Eric J.

Journal:

Environmental Science & Technology

Année:

1996

Langue:

english

Fichier:

PDF, 640 KB

english, 1996

Theoretical Chemistry Accounts || Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”

Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G.

Année:

2001

Langue:

english

Fichier:

PDF, 537 KB

english, 2001

Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling

Journal:

Truhlar, Donald G., Cramer, Christopher J., Lewis, Anne, Bumpus, John A.

Année:

2015

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2015

Molecular Modeling of Environmentally Important Processes: Reduction Potentials

Journal:

Journal of Chemical Education

Année:

2004

Langue:

english

Fichier:

PDF, 205 KB

english, 2004

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

Odoh, Samuel O., Cramer, Christopher J., Truhlar, Donald G., Gagliardi, Laura

Journal:

Chemical Reviews

Année:

2015

Langue:

english

Fichier:

PDF, 2.37 MB

english, 2015

Theoretical Chemistry Accounts || Perspective on „Zur Quantentheorie der Molekeln“

Jeffrey S. Cramer and Donald Hall

Année:

2001

Langue:

english

Fichier:

PDF, 789 KB

english, 2001

With Jane and without: An Interview with Donald Hall

Journal:

The Massachusetts Review

Année:

1998-1999

Langue:

english

Fichier:

PDF, 1.59 MB

english, 1998-1999

Universal solvation model based on conductor-like screening model

Dolney, Derek M., Hawkins, Gregory D., Winget, Paul, Liotard, Daniel A., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Yao-Yuan Chuang, Christopher J. Cramer, Donald G. Truhlar

Année:

2000

Langue:

english

Fichier:

PDF, 329 KB

english, 2000

The interface of electronic structure and dynamics for reactions in solution

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 351 KB

english, 1998

Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies

Jiabo Li, Christopher J. Cramer, Donald G. Truhlar

Journal:

International Journal of Quantum Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 573 KB

english, 2000

Immunoblastic sarcoma. A clinical description

Alan Lichtenstein, Alexandra M. Levine, Robert J. Lukes, Adelbert D. Cramer, Clive R. Taylor, Thomas L. Lincoln, Donald I. Feinstein

Journal:

Cancer

Année:

1979

Langue:

english

Fichier:

PDF, 843 KB

english, 1979

ChemInform Abstract: Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions (I) in the Gas Phase and Aqueous Solution

Michael B. Sullivan, Kenneth Brown, Christopher J. Cramer, Donald G. Truhlar

Journal:

Année:

1999

Fichier:

PDF, 27 KB

1999

ChemInform Abstract: Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

Journal:

Joseph M. Brom, Brian J. Schmitz, Jason D. Thompson, Christopher J. Cramer, Donald G. Truhlar

Année:

1999

Fichier:

PDF, 24 KB

1999

A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory.

Journal:

Année:

2003

Fichier:

PDF, 50 KB

2003

ChemInform Abstract: Density Functional Theory for Transition Metals and Transition Metal Chemistry

Journal:

Carlos A. Cosenza, Donald V. Cramer, Scott A. Cunneen, Phillip J. Tuso, Hong K. Wang, Leonard Makowka

Année:

2010

Fichier:

PDF, 15 KB

2010

Protective effect of the lazaroid U74006F in cold ischemia-reperfusion injury of the liver

Journal:

Hepatology

Année:

1994

Langue:

english

Fichier:

PDF, 827 KB

english, 1994

Electrostatic component of solvation: Comparison of SCRF continuum models

Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, , Daniel Rinaldi, Modesto Orozco, F. Javier Luque

Journal:

Jason D. Thompson, Christopher J. Cramer, Donald G. Truhlar

Année:

2003

Langue:

english

Fichier:

PDF, 125 KB

english, 2003

Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 472 KB

english, 2003

PM3-SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model

Journal:

Daniel A. Liotard, Gregory D. Hawkins, Gillian C. Lynch, Christopher J. Cramer, Donald G. Truhlar

Année:

1992

Langue:

english

Fichier:

PDF, 719 KB

english, 1992

Improved methods for semiempirical solvation models

Journal:

Susan E. Barrows, Frederic J. Dulles, Christopher J. Cramer, Alfred D. French, Donald G. Truhlar

Année:

1995

Langue:

english

Fichier:

PDF, 1.40 MB

english, 1995

Intragraft cytokine gene expression in human liver allografts

Carlos A. Cosenza, Haval Shirwan, Donald V. Cramer, Linda Sher, Luis Podesta, Leonard Makowka

Journal:

Liver Transplantation

Année:

1995

Langue:

english

Fichier:

PDF, 553 KB

english, 1995

Differential patterns of reaction of human natural antibodies to pig hepatocytes and vascular endothelium

Hikaru Fujioka, Donald V. Cramer, Chikao Yasunaga, Phillip J. Tuso, Guo-Du Wu, Yvette Middleton, Albert D. Moscioni, Jacek Rozga, Achilles A. Demetriou, Leonard Makowka

Journal:

Liver Transplantation

Année:

1995

Langue:

english

Fichier:

PDF, 932 KB

english, 1995

Relative stability of alternative chair forms and hydroxymethyl conformations of β-d-glucopyranose

Journal:

Carbohydrate Research

Année:

1995

Langue:

english

Fichier:

PDF, 1.78 MB

english, 1995

Polarization of the nucleic acid bases in aqueous solution

Gregory D. Hawkins, Christopher J. Cramer, Donald G. Truhlar

Journal:

Chemical Physics Letters

Année:

1992

Langue:

english

Fichier:

PDF, 461 KB

english, 1992

Pairwise solute descreening of solute charges from a dielectric medium

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 518 KB

english, 1995

Specific and stable CTL tolerance induced by veto mechanism

Donald V. Cramer

Journal:

Immunology Today

Année:

1986

Langue:

english

Fichier:

PDF, 108 KB

english, 1986

Exo-anomeric effects on energies and geometries of different conformations of glucose and related systems in the gas phase and aqueous solution

Christopher J Cramer, Donald G Truhlar, Alfred D French

Journal:

Carbohydrate Research

Année:

1997

Langue:

english

Fichier:

PDF, 1.24 MB

english, 1997

Universal reaction field model based on ab initio Hartree–Fock theory

Jiabo Li, Gregory D. Hawkins, Christopher J. Cramer, Donald G. Truhlar

Journal:

Chemical Physics Letters

Année:

1998

Langue:

english

Fichier:

PDF, 72 KB

english, 1998

Application of a universal solvation model to nucleic acid bases: Comparison of semiempirical molecular orbital theory, ab initio Hartree–Fock theory, and density functional theory

Jiabo Li, Christopher J. Cramer, Donald G. Truhlar

Journal:

Biophysical Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 128 KB

english, 1999

Failure of anti-Forssman antibodies to induce rejection of mouse heart xenografts

Guo-Du Wu, Gary Fujii, Ehrin Johnson, Joyce Swensson, Ova Oakley, Donald V. Cramer

Journal:

Xenotransplantation

Année:

1999

Langue:

english

Fichier:

PDF, 155 KB

english, 1999

Natural antibodies and the host immune responses to xenografts

Donald V. Cramer

Journal:

Xenotransplantation

Année:

2000

Langue:

english

Fichier:

PDF, 111 KB

english, 2000

Maturation of xenoantibody gene expression during the humoral immune response of rats to hamster xenografts

Gordon D. Wu, Eiji Gochi, Yang-Sun Jin, Joyce Swensson, Vaughn A. Starnes, Donald V. Cramer

Journal:

Xenotransplantation

Année:

2001

Langue:

english

Fichier:

PDF, 271 KB

english, 2001

Class IV charge models: A new semiempirical approach in quantum chemistry

Joey W. Storer, David J. Giesen, Christopher J. Cramer, Donald G. Truhlar

Journal:

Journal of Computer-Aided Molecular Design

Année:

1995

Langue:

english

Fichier:

PDF, 1.81 MB

english, 1995

AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution