☆ 4.8 Article

Best-Practice DFT Protocols for Basic Molecular Computational Chemistry

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

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Paul M. Zimmerman

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

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Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

J. C. Sancho-Garcia et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

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Quantification of finite-temperature effects on adsorption geometries of p-conjugated molecules: Azobenzene/Ag(111)

G. Mercurio et al.

PHYSICAL REVIEW B (2013)

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Understanding and Reducing Errors in Density Functional Calculations

Min-Cheol Kim et al.

PHYSICAL REVIEW LETTERS (2013)

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Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

Stefan Grimme

CHEMISTRY-A EUROPEAN JOURNAL (2012)

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Explicitly correlated Wn theory: W1-F12 and W2-F12

Amir Karton et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

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A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

Holger Kruse et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

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Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

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Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. I. An Improved Effective Coulomb Operator

Adrian W. Lange et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

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Mechanistic Insights into the Hydrolysis of a Nucleoside Triphosphate Model in Neutral and Acidic Solution

Rachel Glaves et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

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Statistics-based model for basis set superposition error correction in large biomolecules

John C. Faver et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

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A qualitative failure of B3LYP for textbook organic reactions

Nicolas Cheron et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

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An improved and broadly accurate local approximation to the exchange-correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

Roberto Peverati et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

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Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

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Energy decomposition analysis

Moritz von Hopffgarten et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

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Natural bond orbital methods

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WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

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The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

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Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenylethane Riddle

Stefan Grimme et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)

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

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CHEMICAL PHYSICS LETTERS (2011)

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Relativistic Hamiltonians for Chemistry: A Primer

Trond Saue

CHEMPHYSCHEM (2011)

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Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

Lars Goerigk et al.

CHEMPHYSCHEM (2011)

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Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

Waldemar Hujo et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

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Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

Lars Goerigk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

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Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

Roberto Peverati et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

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Minimally augmented Karlsruhe basis sets

Jingjing Zheng et al.

THEORETICAL CHEMISTRY ACCOUNTS (2011)

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C-H versus O-H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

Carine Michel et al.

ACS CATALYSIS (2011)

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Noncovalent interactions in biochemistry

Kevin E. Riley et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

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Molecular orbital studies of vibrational frequencies

J. A. Pople et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

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

Timothy J. Lee et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

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Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

Paul C. D. Hawkins et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

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ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers

K. Shawn Watts et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

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Nonlocal van der Waals density functional: The simpler the better

Oleg A. Vydrov et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

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Property-optimized Gaussian basis sets for molecular response calculations

Dmitrij Rappoport et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

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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)

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An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors

Frank Jensen

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

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Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

Ulf Ekstrom et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

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Density Functional Steric Analysis of Linear and Branched Alkanes

Daniel H. Ess et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

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Frog2: Efficient 3D conformation ensemble generator for small compounds

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NUCLEIC ACIDS RESEARCH (2010)

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Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange

Frank Neese et al.

CHEMICAL PHYSICS (2009)

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Long-range corrected double-hybrid density functionals

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JOURNAL OF CHEMICAL PHYSICS (2009)

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Mindless DFT Benchmarking

Martin Korth et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

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970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

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MS-DOCK: Accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening

Nicolas Sauton et al.

BMC BIOINFORMATICS (2008)

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Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane

Roman M. Balabin

JOURNAL OF CHEMICAL PHYSICS (2008)

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Multireference model chemistries for thermochemical kinetics

Oksana Tishchenko et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

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Range Separation and Local Hybridization in Density Functional Theory

Thomas M. Henderson et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

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Cyclophanes or cyclodextrins: What is the best host for aromatic volatile organic compounds?

Paul Ionut Dron et al.

SUPRAMOLECULAR CHEMISTRY (2008)

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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

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THEORETICAL CHEMISTRY ACCOUNTS (2008)

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Finite-temperature effects on the stability and infrared spectra of HCl(H2O)6 clusters

U. F. T. Ndongmouo et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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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)

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An evaluation of harmonic vibrational frequency scale factors

Jeffrey P. Merrick et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional

Jeanet Conradie et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

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Generating conformer ensembles using a multiobjective genetic algorithm

Mikko J. Vainio et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)

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Many-electron self-interaction error in approximate density functionals

Paula Mori-Sanchez et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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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)

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Dissociation mechanism of acetic acid in water

Jung Mee Park et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

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A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

Frank Neese

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2006)

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Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences

Peter R. Schreiner et al.

ORGANIC LETTERS (2006)

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Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals

Matthew D. Wodrich et al.

ORGANIC LETTERS (2006)

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Douglas-Kroll-Hess Theory: a relativistic electrons-only theory for chemistry

Markus Reiher

THEORETICAL CHEMISTRY ACCOUNTS (2006)

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Popular theoretical methods predict benzene and arenes to be nonplanar

Damian Moran et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

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Analytical electrostatics for biomolecules: Beyond the generalized Born approximation

G Sigalov et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Semiempirical hybrid density functional with perturbative second-order correlation

S Grimme

JOURNAL OF CHEMICAL PHYSICS (2006)

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Quasirelativistic theory equivalent to fully relativistic theory

W Kutzelnigg et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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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)

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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)

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Broken symmetry in density-functional theory:: Analysis and cure -: art. no. 153101

A Harju et al.

PHYSICAL REVIEW B (2004)

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Development of density functionals for thermochemical kinetics

AD Boese et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions

Y Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

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Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

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

JM Tao et al.

PHYSICAL REVIEW LETTERS (2003)

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Accuracy of geometries: influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections

M Swart et al.

THEORETICAL CHEMISTRY ACCOUNTS (2003)

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Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit

F Jensen

JOURNAL OF CHEMICAL PHYSICS (2002)

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How well does microsolvation represent macrosolvation? A test case: Dynamics of decarboxylation of 4-pyridylacetic acid zwitterion

D Sicinska et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2002)

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Polarization consistent basis sets: Principles

F Jensen

JOURNAL OF CHEMICAL PHYSICS (2001)

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Chemistry with ADF

G te Velde et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)

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A climbing image nudged elastic band method for finding saddle points and minimum energy paths

G Henkelman et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

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