Essentials of computational chemistry : theories and models /

Por Cramer, Christopher J.
Publicado em 2004.

Mononuclear Cu/O(2) Complexes: Geometries, Spectroscopic Properties, Electronic Structures, and Reactivity

Por Cramer, Christopher J., Tolman, William B.
Publicado em 2007

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

Por Kelly, Casey P., Cramer, Christopher J., Truhlar, Donald G.
Publicado em 2007

Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants

Por Kelly, Casey P., Cramer, Christopher J., Truhlar, Donald G.
Publicado em 2006

Performance of SM8 on a Test To Predict Small-Molecule Solvation Free Energies

Por Chamberlin, Adam C., Cramer, Christopher J., Truhlar, Donald G.
Publicado em 2008

Effect of G-1 on histidine tRNA microhelix conformation

Por Seetharaman, Mahadevan, Williams, Caroline, Cramer, Christopher J., Musier-Forsyth, Karin
Publicado em 2003

Heterobimetallic Dioxygen Activation: Synthesis and Reactivity of Mixed Cu-Pd and Cu-Pt Bis(μ-oxo) Complexes

Por York, John T., Llobet, Antoni, Cramer, Christopher J., Tolman, William B.
Publicado em 2007

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

Por Ghosh, Soumen, Cramer, Christopher J., Truhlar, Donald G., Gagliardi, Laura
Publicado no Chem Sci (2017)

Importance of discriminator base stacking interactions: molecular dynamics analysis of A73 microhelix(Ala) variants

Por Nagan, Maria C., Beuning, Penny, Musier-Forsyth, Karin, Cramer, Christopher J.
Publicado em 2000

Reactivity of (Dicarboxamide)M(II)-OH (M = Cu, Ni) Complexes: Reaction with Acetonitrile to Yield M(II)-Cyanomethides

Por Tehranchi, Jacqui, Donoghue, Patrick J., Cramer, Christopher J., Tolman, William B.
Publicado em 2013

Variable character of O—O and M—O bonding in side-on (η(2)) 1:1 metal complexes of O(2)

Por Cramer, Christopher J., Tolman, William B., Theopold, Klaus H., Rheingold, Arnold L.
Publicado em 2003

Transition State Analysis of Model and Enzymatic Prenylation Reactions

Por Lenevich, Stepan, Xu, Juhua, Hosokawa, Ayako, Cramer, Christopher J., Distefano, Mark D.
Publicado em 2007

The Impact of Solvent Polarity on N-Heterocyclic Carbene-Catalyzed β-Protonations of Homoenolate Equivalents

Por Maki, Brooks E., Patterson, Eric V., Cramer, Christopher J., Scheidt, Karl A.
Publicado em 2009

Modeling Free Energies of Solvation in Olive Oil

Por Chamberlin, Adam C., Levitt, David G., Cramer, Christopher J., Truhlar, Donald G.
Publicado em 2008

Consistent van der Waals Radii for the Whole Main Group

Por Mantina, Manjeera, Chamberlin, Adam C., Valero, Rosendo, Cramer, Christopher J., Truhlar, Donald G.
Publicado em 2009

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

Por Bernales, Varinia, Ortuño, Manuel A., Truhlar, Donald G., Cramer, Christopher J., Gagliardi, Laura
Publicado no ACS Cent Sci (2017)

An Anionic, Tetragonal Copper(II) Superoxide Complex

Por Donoghue, Patrick J., Gupta, Aalo K., Boyce, David W., Cramer, Christopher J., Tolman, William B.
Publicado em 2010

Generating Cu(II)-Oxyl / Cu(III)-Oxo Species from Cu(I)-α-Ketocarboxylate Complexes and O(2): In silico Studies on Ligand Effects and C-H-activation Reactivity

Por Huber, Stefan M., Ertem, M. Zahid, Aquilante, Francesco, Gagliardi, Laura, Tolman, William B., Cramer, Christopher J.
Publicado em 2009

Rapid C-H Bond Activation by a Monocopper(III)-Hydroxide Complex

Por Donoghue, Patrick J., Tehranchi, Jacqui, Cramer, Christopher J., Sarangi, Ritimukta, Solomon, Edward I., Tolman, William B.
Publicado em 2011

Experimental and Theoretical Investigations into the Unusual Regioselectivity of 4,5-, 5,6-, and 6,7-Indole Aryne Cycloadditions

Por Garr, Ashley N., Luo, Diheng, Brown, Neil, Cramer, Christopher J., Buszek, Keith R., VanderVelde, David
Publicado em 2010