☆ 4.4 Article

Relative energies of increasingly large [n]helicenes by means of high-level quantum chemical methods

MOLECULAR PHYSICS (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Multidisciplinary

p-p Catalysis Made Asymmetric-Enantiomerization Catalysis Mediated by the Chiral p-System of a Perylene Bisimide Cyclophane

Manuel Weh et al.

Summary: Enzymes catalyze reactions through transition state stabilization and ground state destabilization, achieving enantioselectivity with chiral binding sites. This study presents a supramolecular model system that uses these principles to catalyze the enantiomerization of [5]helicene. The catalysis is mediated by p-p catalysis from a curved aromatic framework of a chiral perylene bisimide (PBI) cyclophane, which offers a binding pocket complementary to the enantiomerization transition structure. The catalytic effect is lost when the configurational inversion occurs in one PBI moiety, emphasizing the importance of precise recognition of transition structure in supramolecular enzyme mimics.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2023)

Add to Collection

Article Chemistry, Physical

A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database

Axel D. Becke et al.

Summary: In two recent papers, we compared two Kohn-Sham density functionals based on physical modeling and theory with the best density-functional power-series fits in the literature. The best error statistics reported so far for a hybrid functional on the GMTKN55 chemical database were obtained. In this work, additional second-order perturbation-theory terms are considered, resulting in a 12-parameter double-hybrid density functional with the lowest GMTKN55 WTMAD2 error yet seen.

JOURNAL OF CHEMICAL PHYSICS (2023)

Add to Collection

Article Chemistry, Multidisciplinary

Infinitene: A Helically Twisted Figure-Eight [12]Circulene Topoisomer

Maciej Krzeszewski et al.

Summary: A new infinity-shaped polyarene, infinitene (1), with unique molecular structure and stability, exhibits distinctive photophysical properties, making it a topoisomer of certain carbon nanostructures.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Intrinsic Dynamic and Static Nature of π•••π Interactions in Fused Benzene-Type Helicenes and Dimers, Elucidated with QTAIM Dual Functional Analysis

Taro Nishide et al.

Summary: This study elucidates the intrinsic dynamic and static nature of the pi center dot center dot center dot pi interactions between the phenyl groups in helicenes using the quantum theory of atoms-in-molecules dual functional analysis (QTAIM-DFA). The results provide insights into the characteristics of helicenes and guide the design of functional helicene-containing materials.

NANOMATERIALS (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Expanded [23]-Helicene with Exceptional Chiroptical Properties via an Iterative Ring-Fusion Strategy

Gavin R. Kiel et al.

Summary: This study reports the synthesis of expanded helicenes with 15, 19, and 23 rings, and finds a linear relationship between the number of rings and enantiomerization free energy barriers. The longest [23]-helicene can halt enantiomerization at ambient temperature and yield enantiopure samples with high circular dichroism dissymmetry factors.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Add to Collection

Article Chemistry, Physical

Helicene adsorption on graphene, hexagonal boron nitride, graphane, and fluorographane

Pablo A. Denis

Summary: In this study, we investigated the adsorption of helicenes on various surfaces using density functional calculations. Our results showed that helicenes undergo structural distortions when adsorbed on these surfaces, but the strong interaction with the surfaces mitigates their steric repulsions. The adsorption energies for graphene, boron nitride, and graphane are comparable, while slightly weaker on fluorographane. Intercalation of helicene[4] and helicene[5] in bilayer graphene can reduce their height.

CHEMICAL PHYSICS LETTERS (2022)

Add to Collection

Review Chemistry, Multidisciplinary

Carbo[n]helicenes Restricted to Enantiomerize: An Insight into the Design Process of Configurationally Stable Functional Chiral PAHs

Prince Ravat

Summary: The interconversion of enantiomers is a key stereodynamic feature of carbo[n]helicenes, with the Gibbs activation energy determining their configurational stability. This minireview provides an overview of the mechanism, recent developments, and factors affecting the enantiomerization of [n]helicenes, aiming to accelerate the design process of configurationally stable functional chiral molecules based on helicene substructures. Additionally, misconceptions and irregularities in the recent literature on terms such as racemization and enantiomerization, as well as the calculation of activation parameters for [n]helicenes and related compounds, are addressed.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

Add to Collection

Review Chemistry, Multidisciplinary

Extendedtight-bindingquantum chemistry methods

Christoph Bannwarth et al.

Summary: This review discusses a family of atomistic, mostly quantum chemistry based semiempirical methods for describing large molecules in gas and condensed phase. These methods are derived from a density functional perturbation expansion and emphasize parameter availability for almost the entire periodic table, with improvements in atomic orbital basis set and interaction treatments. The methods are consistent with accurate gas phase theoretical reference data and have been extended for electronic spectra and response properties.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)

Add to Collection

Review Chemistry, Multidisciplinary

Applications of isodesmic-type reactions for computational thermochemistry

Bun Chan et al.

Summary: Isodesmic-type reactions are essential in computational thermochemistry for obtaining accurate thermochemical quantities using DFT methods. The CBH hierarchy automates the generation of isodesmic-type reaction schemes, while the netCBH scheme yields accurate results in organic reactions. Isodesmic-type reactions have been successfully used to obtain heats of formation for medium-sized fullerenes.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)

Add to Collection

Review Chemistry, Multidisciplinary

Pushing the Limits of Acene Chemistry: The Recent Surge of Large Acenes

Christina Toenshoff et al.

Summary: Acenes, a class of organic compounds with linearly fused benzene rings, have various applications. Recent advances in the study of acenes have provided deeper insight into their fundamental properties and electronic structure. The synthesis of larger acenes has been achieved through innovative methods and techniques.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

Add to Collection

Article Chemistry, Physical

Tuning Transition Electric and Magnetic Dipole Moments: [7]Helicenes Showing Intense Circularly Polarized Luminescence

Hiromu Kubo et al.

Summary: Substituting the [7]helicene framework can enhance the transition magnetic dipole moment (TMDM) for the S-1 -> S-0 transition, resulting in a higher fluorescence emission rate and improved optical properties in the derivative helicenes.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Deracemization of Carbohelicenes by a Chiral Perylene Bisimide Cyclophane Template Catalyst

Manuel Weh et al.

Summary: The deracemization process of a racemic mixture of chiral molecules into enantioenriched compounds is achieved by an inherently chiral perylene bisimide cyclophane, which can transform [5]-helicene into an enantioenriched mixture with a high enantiomeric excess. The macrocyclic supramolecular host shows strong and enantioselective binding towards homochiral carbohelicenes, suggesting potential applications in template-catalyzed deracemization processes.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

Add to Collection

Article Multidisciplinary Sciences

Oxidative cyclo-rearrangement of helicenes into chiral nanographenes

Chengshuo Shen et al.

Summary: A new method has been developed to transform helicenes into chiral nanographenes through an oxidative cyclization reaction, achieving skeletal reconstruction while retaining chirality. This approach can be used to prepare various chiral nanographenes and can also be combined with traditional oxidative cyclization reactions to increase the geometric diversity of nanographenes.

NATURE COMMUNICATIONS (2021)

Add to Collection

Article Thermodynamics

Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio Perspective

Amir Karton et al.

Summary: PAHs are crucial reference materials for validating and parameterizing computational procedures, with the method used for obtaining heats of formation needing caution. Experimental values may need revising in some cases.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures

Amir Karton et al.

Summary: The study examines the performance of 52 contemporary DFT methods for obtaining structures of 122 species, focusing on the impact of geometry selection on energetic properties and the accuracy of DFT methods.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)

Add to Collection

Article Chemistry, Organic

Regioselectivity in the Scholl Reaction: Mono and Double [7]Helicenes

Mohammad Mosharraf Hossain et al.

Summary: The regioselectivity of the intramolecular Scholl reaction in phenanthrene and dibenzo[g,p]chrysene frameworks, predicted by density functional theory (DFT), was used to synthesize pi-extended mono and double [7]helicenes. Despite the large strain energy build-up of up to 30 kcal/mol compared to their most stable isomers, the formation of these helical structures was successful. Experimental techniques (NMR, UV-vis, emission, electrochemistry, and single-crystal X-ray diffraction) were used to characterize and analyze the twisted and strained structures, with support from DFT calculations.

ORGANIC LETTERS (2021)

Add to Collection

Article Chemistry, Physical

Polycyclic aromatic hydrocarbons: from small molecules through nano-sized species towards bulk graphene

Bun Chan et al.

Summary: The study examined the thermochemical calculation of aromatic hydrocarbon species using systematic bond-separation reactions and purposely constructed chemistry-preserving isodesmic reactions. It found that the accuracy was significantly improved with the purposely constructed reactions compared to the bond-separation method. Additionally, a formula for extrapolation to the graphene limit and insights into the properties of nano-graphene were obtained.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Dodecacene Generated on Surface: Reopening of the Energy Gap

Frank Eisenhut et al.

ACS NANO (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Empirical Double-Hybrid Density Functional Theory: A 'Third Way' in Between WFT and DFT

Jan M. L. Martin et al.

ISRAEL JOURNAL OF CHEMISTRY (2020)

Add to Collection

Article Chemistry, Physical

Theoretical Examination of the Plausible Reaction Process for Stereoselective Synthesis of Hexapole Helicene via a Palladium-Catalyzed [2+2+2] Cyclotrimerization of [5]Helicenyl Aryne

Tomoka Hosokawa et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Enantioselective Synthesis of Triple Helicenes by Cross-Cyclotrimerization of a Helicenyl Aryne and Alkynes via Dynamic Kinetic Resolution

Ayaka Yubuta et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Expanded Helicenes as Synthons for Chiral Macrocyclic Nanocarbons

Gavin R. Kiel et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Add to Collection

Article Chemistry, Physical

Accurate and Numerically Efficient r(2)SCAN Meta-Generalized Gradient Approximation

James W. Furness et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Add to Collection

Article Chemistry, Multidisciplinary

[n]Helicene Diimides (n=5, 6, and 7): Through-Bond versus Through-Space Conjugation

Fridolin Saal et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Add to Collection

Article Chemistry, Physical

GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Christoph Bannwarth et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Add to Collection

Article Chemistry, Physical

A generally applicable atomic-charge dependent London dispersion correction

Eike Caldeweyher et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Add to Collection

Article Chemistry, Multidisciplinary

A Quintuple [6]Helicene with a Corannulene Core as a C5-Symmetric Propeller-Shaped π-System

Kenta Kato et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

Jordi Poater et al.

FRONTIERS IN CHEMISTRY (2018)

Add to Collection

Article Chemistry, Physical

Extension of the D3 dispersion coefficient model

Eike Caldeweyher et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Add to Collection

Article Chemistry, Multidisciplinary

W4-17: A Diverse and High-Confidence Dataset of Atomization Energies for Benchmarking High-Level Electronic Structure Methods

Amir Karton et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Expanded Helicenes: A General Synthetic Strategy and Remarkable Supramolecular and Solid-State Behavior

Gavin R. Kiel et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Synthesis, Structures, and Properties of Hexapole Helicenes: Assembling Six [5]Helicene Substructures into Highly Twisted Aromatic Systems

Tomoka Hosokawa et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Decacene: On-Surface Generation

Justus Krueger et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Heats of Formation of Platonic Hydrocarbon Cages by Means of High-Level Thermochemical Procedures

Amir Karton et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)

Add to Collection

Article Chemistry, Physical

Heat of formation for C60 by means of the G4(MP2) thermochemical protocol through reactions in which C60 is broken down into corannulene and sumanene

Wenchao Wan et al.

CHEMICAL PHYSICS LETTERS (2016)

Add to Collection

Article Chemistry, Physical

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

Narbe Mardirossian et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Polytriangulane

Wesley D. Allen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Add to Collection

Article Chemistry, Multidisciplinary

Synthesis and Structural Features of Quadruple Helicenes: Highly Distorted π Systems Enabled by Accumulation of Helical Repulsions

Takao Fujikawa et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Add to Collection

Article Chemistry, Multidisciplinary

MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

Haoyu S. Yu et al.

CHEMICAL SCIENCE (2016)

Add to Collection

Review Chemistry, Multidisciplinary

A computational chemist's guide to accurate thermochemistry for organic molecules

Amir Karton

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)

Add to Collection

Article Chemistry, Multidisciplinary

One-Step Synthesis of [16]Helicene

Kazuyuki Mori et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Add to Collection

Article Chemistry, Multidisciplinary

Synthesis of a Double Helicene by a Palladium-Catalyzed Cross-Coupling Reaction: Structure and Physical Properties

Hitoshi Kashihara et al.

CHEMISTRY-A EUROPEAN JOURNAL (2015)

Add to Collection

Review Chemistry, Multidisciplinary

The Successful Merger of Theoretical Thermochemistry with Fragment-Based Methods in Quantum Chemistry

Raghunath O. Ramabhadran et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Add to Collection

Article Chemistry, Physical

Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes

Li-Juan Yu et al.

CHEMICAL PHYSICS (2014)

Add to Collection

Article Chemistry, Physical

Inversion and rotation processes involving non-planar aromatic compounds catalyzed by extended polycyclic aromatic hydrocarbons

Amir Karton

CHEMICAL PHYSICS LETTERS (2014)

Add to Collection

Editorial Material Chemistry, Physical

Historical perspective on: A fifth-order perturbation comparison of electron correlation theories [Volume 157, Issue 6, 26 May 1989, Pages 479-483]

Krishnan Raghavachari

CHEMICAL PHYSICS LETTERS (2013)

Add to Collection

Review Chemistry, Multidisciplinary

One hundred years of helicene chemistry. Part 3: applications and properties of carbohelicenes

Marc Gingras

CHEMICAL SOCIETY REVIEWS (2013)

Add to Collection

Review Chemistry, Multidisciplinary

One hundred years of helicene chemistry. Part 1: non-stereoselective syntheses of carbohelicenes

Marc Gingras

CHEMICAL SOCIETY REVIEWS (2013)

Add to Collection

Review Chemistry, Multidisciplinary

One hundred years of helicene chemistry. Part 2: stereoselective syntheses and chiral separations of carbohelicenes

Marc Gingras et al.

CHEMICAL SOCIETY REVIEWS (2013)

Add to Collection

Article Biochemistry & Molecular Biology

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

James J. P. Stewart

JOURNAL OF MOLECULAR MODELING (2013)

Add to Collection

Article Chemistry, Physical

Evaluation of the Heats of Formation of Corannulene and C60 by Means of High-Level Theoretical Procedures

Amir Karton et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Add to Collection

Review Chemistry, Multidisciplinary

Helicenes: Synthesis and Applications

Yun Shen et al.

CHEMICAL REVIEWS (2012)

Add to Collection

Review Chemistry, Organic

Reactivity of acenes: mechanisms and dependence on acene length

Sanjio S. Zade et al.

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2012)

Add to Collection

Article Chemistry, Multidisciplinary

Exploiting the π-Acceptor Properties of Carbene-Stabilized Phosphorus Centered Trications [L3P] 3+: Applications in Pt(II) Catalysis

Javier Carreras et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Add to Collection

Article Chemistry, Physical

Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?

Amir Karton et al.

MOLECULAR PHYSICS (2012)

Add to Collection

Article Chemistry, Multidisciplinary

Homodesmotic reactions for thermochemistry

Steven E. Wheeler

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Add to Collection

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Add to Collection

Article Chemistry, Physical

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

Amir Karton et al.

CHEMICAL PHYSICS LETTERS (2011)

Add to Collection

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Add to Collection

Article Chemistry, Physical

Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size

Kenley Pelzer et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Add to Collection

Review Chemistry, Multidisciplinary

Gn theory

Larry A. Curtiss et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Add to Collection

Article Chemistry, Physical

A diagnostic for determining the quality of single-reference electron correlation methods

Timothy J. Lee et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Add to Collection

Article Chemistry, Physical

Nonlocal van der Waals density functional: The simpler the better

Oleg A. Vydrov et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Add to Collection

Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Add to Collection

Review Chemistry, Physical

Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n=2-8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria

Amir Karton et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Add to Collection

Review Chemistry, Multidisciplinary

A Hierarchy of Homodesmotic Reactions for Thermochemistry

Steven E. Wheeler et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Add to Collection

Article Multidisciplinary Sciences

An organometallic route to long helicenes

Petr Sehnal et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)

Add to Collection

Article Chemistry, Physical

Systematic optimization of long-range corrected hybrid density functionals

Jeng-Da Chai et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Article Chemistry, Organic

On the origin of diastereoselectivity in [2+2+2] cycloisomerization of chiral triynes:: Controlling helicity of helicene-like compounds by thermodynamic factors

Petr Sehnal et al.

JOURNAL OF ORGANIC CHEMISTRY (2008)

Add to Collection

Article Chemistry, Physical

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

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Add to Collection

Article Chemistry, Physical

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao et al.

THEORETICAL CHEMISTRY ACCOUNTS (2008)

Add to Collection

Article Biochemistry & Molecular Biology

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

James J. P. Stewart

JOURNAL OF MOLECULAR MODELING (2007)

Add to Collection

Article Chemistry, Physical

Gaussian-4 theory using reduced order perturbation theory

Larry A. Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Add to Collection

Article Chemistry, Organic

Polycyclic benzenoids:: Why kinked is more stable than straight

Jordi Poater et al.

JOURNAL OF ORGANIC CHEMISTRY (2007)

Add to Collection

Review Chemistry, Physical

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Yan Zhao et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Chemistry, Physical

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

Amir Karton et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Chemistry, Multidisciplinary

Photogeneration of heptacene in a polymer matrix

Rajib Mondal et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Add to Collection

Article Chemistry, Physical

Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions

Y Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Add to Collection

Article Chemistry, Physical

Ring conserved isodesmic reactions: A new method for estimating the heats of formation of aromatics and PAHs

R Sivaramakrishnan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Add to Collection

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Add to Collection

Article Chemistry, Physical

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

VN Staroverov et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

Article Physics, Multidisciplinary

Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids

JM Tao et al.

PHYSICAL REVIEW LETTERS (2003)

Add to Collection

Article Chemistry, Physical

Comparison of the T1 and D1 diagnostics for electronic structure theory:: a new definition for the open-shell D1 diagnostic

TJ Lee

CHEMICAL PHYSICS LETTERS (2003)

Add to Collection

Review Chemistry, Multidisciplinary

Structural aspects of aromaticity

TM Krygowski et al.

CHEMICAL REVIEWS (2001)

Add to Collection

Article Chemistry, Physical

A new diagnostic for open-shell coupled-cluster theory

ML Leininger et al.

CHEMICAL PHYSICS LETTERS (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.