C–H⋯π interactions as modulators of carbocation structure – implications for terpene biosynthesis

Energy Component Analysis of π Interactions

(2012) C. David Sherrill   ACCOUNTS OF CHEMICAL RESEARCH

Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis

(2012) Matthew R. Siebert et al.   Journal of Chemical Theory and Computation

Computational Study of Isopropylbenzenium Ions

(2012) Stein Kolboe   JOURNAL OF PHYSICAL CHEMISTRY A

Superacid-Promoted Ionization of Alkanes Without Carbonium Ion Formation: A Density Functional Theory Study

(2012) Peter Dinér   JOURNAL OF PHYSICAL CHEMISTRY A

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP

(2012) Edmanuel Torres et al.   Journal of Physical Chemistry Letters

Moderating Strain without Sacrificing Reactivity: Design of Fast and Tunable Noncatalyzed Alkyne–Azide Cycloadditions via Stereoelectronically Controlled Transition State Stabilization

(2012) Brian Gold et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical calculations on carbocations involved in the biosynthesis of bergamotenes and related terpenes—the same and not the same

(2011) Young J. Hong et al.   CHEMICAL COMMUNICATIONS

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

(2011) Joshua A. Plumley et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Selective Transition State Stabilization via Hyperconjugative and Conjugative Assistance: Stereoelectronic Concept for Copper-Free Click Chemistry

(2011) Brian Gold et al.   JOURNAL OF ORGANIC CHEMISTRY

A Computational Study oftert-Butylbenzenium Ions

(2011) Stein Kolboe   JOURNAL OF PHYSICAL CHEMISTRY A

The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface

(2011) Matthew R. Siebert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing Eudesmane Cation−π Interactions in Catalysis by Aristolochene Synthase with Non-canonical Amino Acids

(2011) Juan A. Faraldos et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Taxadiene-Forming Carbocation Cascade

(2011) Young J. Hong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Biosynthesis via carbocations: Theoretical studies on terpene formation

(2011) Dean J. Tantillo   NATURAL PRODUCT REPORTS

Sesquiterpene synthases: Passive catalysts or active players?

(2011) David J. Miller et al.   NATURAL PRODUCT REPORTS

How Many Secondary Carbocations Are Involved in the Biosynthesis of Avermitilol?

(2011) Young J. Hong et al.   ORGANIC LETTERS

The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates

(2011) Motohiro Nishio   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Weak H-bonds. Comparisons of CH⋯O to NH⋯O in proteins and PH⋯N to direct P⋯N interactions

(2011) Steve Scheiner   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds

(2011) Waldemar Hujo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hyperconjugation

(2011) Igor V. Alabugin et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Carbocations

(2011) Donald H. Aue   Wiley Interdisciplinary Reviews-Computational Molecular Science

Natural bond orbital methods

(2011) Eric D. Glendening et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Levelab InitioMO Calculations

(2010) Osamu Takahashi et al.   CHEMICAL REVIEWS

The carbocation continuum in terpene biosynthesis—where are the secondary cations?

(2010) Dean J. Tantillo   CHEMICAL SOCIETY REVIEWS

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

(2010) Kanchana S. Thanthiriwatte et al.   Journal of Chemical Theory and Computation

Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptides

(2010) Young Kee Kang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Formation of Beyerene, Kaurene, Trachylobane, and Atiserene Diterpenes by Rearrangements That Avoid Secondary Carbocations

(2010) Young J. Hong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Quantum chemical dissection of the classic terpinyl/pinyl/bornyl/camphyl cation conundrum—the role of pyrophosphate in manipulating pathways to monoterpenes

(2010) Young J. Hong et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Origin of Stereoselectivity in the (4 + 3) Cycloadditions of Chiral Alkoxy Siloxyallyl Cations with Furan

(2010) Elizabeth H. Krenske et al.   ORGANIC LETTERS

Accurate dispersion interactions from standard density-functional theory methods with small basis sets

(2010) Iain D. Mackie et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Centers of Substituted Benzenes Are Due Primarily to Through-Space Effects of the Substituents

(2009) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Consequences of Conformational Preorganization in Sesquiterpene Biosynthesis: Theoretical Studies on the Formation of the Bisabolene, Curcumene, Acoradiene, Zizaene, Cedrene, Duprezianene, and Sesquithuriferol Sesquiterpenes

(2009) Young J. Hong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploring β-Sheet Structure and Interactions with Chemical Model Systems

(2008) James S. Nowick   ACCOUNTS OF CHEMICAL RESEARCH

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

(2008) Julian Tirado-Rives et al.   Journal of Chemical Theory and Computation

Computational Studies on Biosynthetic Carbocation Rearrangements Leading to Sativene, Cyclosativene, α-Ylangene, and β-Ylangene

(2008) Michael W. Lodewyk et al.   JOURNAL OF ORGANIC CHEMISTRY

Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models

(2008) Daniel H. Ess et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene

(2008) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS