Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field

(2015) Timothy J. Giese et al.   Journal of Chemical Theory and Computation

Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method

(2015) A. Domínguez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Enhanced semiempirical QM methods for biomolecular interactions

(2015) Nusret Duygu Yilmazer et al.   Computational and Structural Biotechnology Journal

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions

(2014) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities

(2014) A. Leif Hickey et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models

(2014) Puja Goyal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Low-Cost Quantum Chemical Methods for Noncovalent Interactions

(2014) Jan Gerit Brandenburg et al.   Journal of Physical Chemistry Letters

Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model

(2014) Jing Huang et al.   Journal of Physical Chemistry Letters

Density functional tight binding: values of semi-empirical methods in an ab initio era

(2014) Qiang Cui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+

(2014) Jimmy C. Kromann et al.   PeerJ

A Critical Assessment of Two-Body and Three-Body Interactions in Water

(2013) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

(2013) Robert Sedlak et al.   Journal of Chemical Theory and Computation

Density functional tight binding: application to organic and biological molecules

(2013) Michael Gaus et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

(2012) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry

(2012) Miho Isegawa et al.   Journal of Chemical Theory and Computation

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results

(2012) Hannah R. Leverentz et al.   Journal of Chemical Theory and Computation

Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization

(2012) Steve Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density-functional expansion methods: grand challenges

(2012) Timothy J. Giese et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density-functional tight binding-an approximate density-functional theory method

(2012) Gotthard Seifert et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A halogen-bonding correction for the semiempirical PM6 method

(2011) Jan Řezáč et al.   CHEMICAL PHYSICS LETTERS

Communication: The effect of dispersion corrections on the melting temperature of liquid water

(2011) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Polarized Molecular Orbital Model Chemistry. 1. Ab Initio Foundations

(2011) Luke Fiedler et al.   Journal of Chemical Theory and Computation

Polarized Molecular Orbital Model Chemistry. 2. The PMO Method

(2011) Peng Zhang et al.   Journal of Chemical Theory and Computation

Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

(2011) Martin Korth et al.   Journal of Chemical Theory and Computation

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

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

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

(2011) Garold Murdachaew et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Interaction Energies for Biologically Relevant Noncovalent Complexes Containing Divalent Sulfur

(2011) Benjamin J. Mintz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Possible improvements to the self-consistent-charges density-functional tight-binding method within the second order

(2011) Zoltán Bodrog et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

(2010) Martin Korth   Journal of Chemical Theory and Computation

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters

(2008) Daniel T. Chang et al.   JOURNAL OF CHEMICAL PHYSICS