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Nonporous Organic Solids Capable of Dynamically Resolving Mixtures of Diiodoperfluoroalkanes
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SCIENCE (2009)
Noncovalent Z•••Z (Z = O, S, Se, and Te) Interactions: How Do They Operate to Control Fine Structures of 1,8-Dichalcogene-Substituted Naphthalenes?
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BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2008)
Optimized auxiliary basis sets for explicitly correlated methods
Kazim E. Yousaf et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Explicitly correlated RMP2 for high-spin open-shell reference states
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JOURNAL OF CHEMICAL PHYSICS (2008)
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
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JOURNAL OF PHYSICAL CHEMISTRY A (2008)
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)
A simple and efficient CCSD(T)-F12 approximation
Thomas B. Adler et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Second order explicitly correlated R12 theory revisited: A second quantization framework for treatment of the operators' partitionings
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JOURNAL OF CHEMICAL PHYSICS (2007)
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
Tobias Schwabe et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Theoretical investigations on heteronuclear chalcogen-chalcogen interactions:: On the nature of weak bonds between chalcogen centers
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INORGANIC CHEMISTRY (2007)
How to compute isomerization energies of organic molecules with quantum chemical methods
Stefan Grimme et al.
JOURNAL OF ORGANIC CHEMISTRY (2007)
Density functional theory investigation of hydrogen bonding effects on the oxygen, nitrogen and hydrogen electric field gradient and chemical shielding tensors of anhydrous chitosan crystalline structure
Mehdi D. Esrafili et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Halogen bonding:: the σ-hole
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JOURNAL OF MOLECULAR MODELING (2007)
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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JOURNAL OF CHEMICAL PHYSICS (2006)
Comment on: Estimating the Hartree-Fock limit from finite basis set calculations [Jensen F (2005) Theor Chem Acc 113, 267]
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THEORETICAL CHEMISTRY ACCOUNTS (2006)
Theoretical investigations on chalcogen-chalcogen interactions:: What makes these nonbonded interactions bonding?
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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
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JOURNAL OF CHEMICAL PHYSICS (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory
Stefan Grimme
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase:: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic Simulations
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CHEMISTRY-A EUROPEAN JOURNAL (2005)
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
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JOURNAL OF CHEMICAL PHYSICS (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
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JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Coupled-cluster theory with simplified linear-r12 corrections:: The CCSD(R12) model -: art. no. 084107
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JOURNAL OF CHEMICAL PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
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PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Improving on the resolution of the identity in linear R12 ab initio theories
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CHEMICAL PHYSICS LETTERS (2004)
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
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JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Halogen bonds in biological molecules
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PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
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PHYSICAL REVIEW LETTERS (2003)
Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
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JOURNAL OF CHEMICAL PHYSICS (2003)
Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited
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JOURNAL OF CHEMICAL PHYSICS (2002)
On the convergence of the (ΔECCSD(T)-ΔEMP2) term for complexes with multiple H-bonds
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CHEMICAL PHYSICS LETTERS (2002)
Do cooperative proton-hydride interactions explain the gas-solid structural difference of BH3NH3?
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JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Statistical and theoretical investigations on the directionality of nonbonded S...O interactions.: Implications for molecular design and protein engineering
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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Weak nonbonded S•••X (X=O, N, and S) interactions in proteins.: Statistical and theoretical studies.
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BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2002)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
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JOURNAL OF CHEMICAL PHYSICS (2002)
Polarization and charge-transfer effects in Lewis acid-base complexes
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JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Water-mediated proton transfer: A mechanistic investigation on the example of the hydration of sulfur oxides
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JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Cyclic aromatic systems with hypervalent centers
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CHEMICAL REVIEWS (2001)
Statistical characterization of nonbonded S•••O interactions in proteins
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CHEMISTRY LETTERS (2001)
Molecular complexes between silicon derivatives and electron-rich groups
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JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Low-order scaling local electron correlation methods.: IV.: Linear scaling local coupled-cluster (LCCSD)
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JOURNAL OF CHEMICAL PHYSICS (2001)
Low-order scaling local electron correlation methods.: III.: Linear scaling local perturbative triples correction (T)
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JOURNAL OF CHEMICAL PHYSICS (2000)
Blue-shifting hydrogen bonds
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CHEMICAL REVIEWS (2000)
A road map for the calculation of molecular binding energies
TH Dunning
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Hydrolysis of sulfur trioxide to form sulfuric acid in small water clusters
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JOURNAL OF CHEMICAL PHYSICS (2000)
The magnitude of the CH/π interaction between benzene and some model hydrocarbons
S Tsuzuki et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Local perturbative triples correction (T) with linear cost scaling
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CHEMICAL PHYSICS LETTERS (2000)
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