Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules von Bally, Thomas, Rablen, Paul R

Volltext

Spontaneous transfer of chirality in an atropisomerically enriched two-axis system von Barrett, Kimberly T., Metrano, Anthony J., Rablen, Paul R., Miller, Scott J.

Volltext

Re-Examination of Some Carbocations. Structures, Energies, and Charge Distributions von Wiberg, Kenneth B, Rablen, Paul R

Volltext

Optimized End-Stacking Provides Specificity of N‑Methyl Mesoporphyrin IX for Human Telomeric G‑Quadruplex DNA von Nicoludis, John M, Miller, Stephen T, Jeffrey, Philip D, Barrett, Steven P, Rablen, Paul R, Lawton, Thomas J, Yatsunyk, Liliya A

Volltext

Ni-Catalyzed Enantioselective Intramolecular Mizoroki–Heck Reaction for the Synthesis of Phenanthridinone Derivatives von Rachii, Diana, Caldwell, Dana J., Kosukegawa, Yui, Sexton, Mary, Rablen, Paul R., Malachowski, William P.

Volltext

Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part V von Meier, Robert J., Rablen, Paul R.

Volltext

Stereoelectronic Features of a Complex Ketene Dimerization Reaction von Barrows, Robert D, Dresel, Mark J, Emge, Thomas J, Rablen, Paul R, Knapp, Spencer

Volltext

Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets von Jain, Rupal, Bally, Thomas, Rablen, Paul R

Volltext

Atomic Charges von Wiberg, Kenneth B, Rablen, Paul R

Volltext

Ring Expansion of Alkylidenecarbenes Derived from Lactams, Lactones, and Thiolactones into Strained Heterocyclic Alkynes: A Theoretical Study von Le, Nguyen Nhat Thu, Just, Josefine, Pankauski, Jonathan M, Rablen, Paul R, Thamattoor, Dasan M

Volltext

How Alkyl Halide Structure Affects E2 and SN2 Reaction Barriers: E2 Reactions Are as Sensitive as SN2 Reactions von Rablen, Paul R, McLarney, Brett D, Karlow, Brandon J, Schneider, Jean E

Volltext

A G4 approach to computing the Hammett substituent constants σp, σm, σ−, σ+, and σ+m von Yett, Ariana, Rablen, Paul R.

Volltext

The relative favorability of placing substituents ortho or para in the cationic intermediate for electrophilic aromatic substitution von Rablen, Paul R., Yett, Ariana

Volltext

Increase in Strain Energy during Conversion of [4.4.4.5]Fenestrane to [4.4.4.4]Fenestrane: a Method for Estimating the Heats of Formation of Hydrocarbons and Their Derivatives from... von Wiberg, Kenneth B, Rablen, Paul R

Volltext

Access to Oxetane-Containing psico-Nucleosides from 2-Methyleneoxetanes: A Role for Neighboring Group Participation? von Liang, Yanke, Hnatiuk, Nathan, Rowley, John M, Whiting, Bryan T, Coates, Geoffrey W, Rablen, Paul R, Morton, Martha, Howell, Amy R

Volltext

Rotamer-Restricted Fluorogenicity of the Bis-Arsenical ReAsH von Walker, Allison S, Rablen, Paul R, Schepartz, Alanna

Volltext

Methoxymethane C–O Bond Strengths: Do Their Changes Result from Hyperconjugation or Polar Effects? von Wiberg, Kenneth B, Rablen, Paul R

Volltext

Computational Analysis of the Solvent Effect on the Barrier to Rotation about the Conjugated C−N Bond in Methyl N,N-Dimethylcarbamate von Rablen, Paul R

Volltext

Synthesis of Trialkylamines with Extreme Steric Hindrance and Their Decay by a Hofmann-like Elimination Reaction von Banert, Klaus, Hagedorn, Manfred, Heck, Manuel, Hertel, Raphael, Ihle, Andreas, Müller, Ioana, Pester, Tom, Shoker, Tharallah, Rablen, Paul R

Volltext

Butadiene and Heterodienes Revisited von Wiberg, Kenneth B, Rablen, Paul R, Baraban, Joshua H

Volltext