Search

6 results in Authors: Christopher J. Cramer

Theoretical and Computational Chemistry

Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Laura Gagliardi

497

Downloads

Inorganic Chemistry

Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal–Organic Frameworks for Sarin Decomposition

MohammadReza MomeniTaheri, Christopher J. Cramer

815

Downloads

Theoretical and Computational Chemistry

Localized Active Space Pair-Density Functional Theory

Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Donald G. Truhlar, Laura Gagliardi

342

Downloads

Organic Chemistry

Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions

Sina Chiniforoush, Christopher J. Cramer

722

Downloads

1

Citations

Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

Jenny G. Vitillo, Aditya Bhan, Christopher J. Cramer, Connie C. Lu, Laura Gagliardi

1,141

Downloads

Theoretical and Computational Chemistry

Localized Active Space State Interaction: A Multireference Method For Chemical Insight

Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Laura Gagliardi

344

Downloads

1

Citations