Lista de obras -

A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach

scientific article published on 10 September 2019

Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN

scientific article published on 01 April 2013

Alkali Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?

artículo científico publicado en 2017

An ab initio investigation of alkali-metal non-covalent bonds BLiR and BNaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3

scientific article published on 13 July 2020

Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements

Approaching the Hartree-Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets.

artículo científico publicado en 2017

Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions.

artículo científico publicado en 2012

Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements.

artículo científico publicado en 2009

Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt ⬇️

artículo científico publicado el 28 de julio de 2011

Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn

scientific article published on 01 January 2008

Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd

scientific article published on 05 July 2013

Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods

artículo científico publicado en 2012

CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field

artículo científico publicado en 2020

Calculating interaction energies in transition metal complexes with local electron correlation methods.

artículo científico publicado en 2008

Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller-Plesset perturbation theory.

artículo científico publicado en 2008

Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

artículo científico publicado en 2006

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons

scientific article published on 01 November 2010

Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg

artículo científico publicado en 2010

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar

artículo científico publicado en 2010

Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole

artículo científico

Explicitly correlated composite thermochemistry of transition metal species.

artículo científico publicado en 2013

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

artículo científico publicado en 2017

Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and pi stacking.

artículo científico publicado en 2008

Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids

Modern valence-bond-like representations of selected D6h "aromatic" rings

artículo científico publicado en 2006

Non-covalent interactions using local correlation methods: energy partitioning, geometry optimisation and harmonic frequency calculations

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

scientific article published on 01 July 2011

Performance of Becke's half-and-half functional for non-covalent interactions: energetics, geometries and electron densities.

artículo científico publicado en 2009

Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials.

artículo científico publicado en 2017

Spin-Component Scaling Methods for Weak and Stacking Interactions

artículo científico publicado en 2007

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra.

artículo científico publicado en 2017

Syntheses, Structures, and Infrared Spectra of the Hexa(cyanido) Complexes of Silicon, Germanium, and Tin

artículo científico publicado en 2019

Theoretical insights into the nature of halogen bonding in prereactive complexes.

artículo científico publicado en 2013

UV photodissociation dynamics of CHI2Cl and its role as a photolytic precursor for a chlorinated Criegee intermediate

artículo científico publicado en 2017

libecpint: A C++ library for the efficient evaluation of integrals over effective core potentials

artículo científico publicado en 2021

Lista de obras de

A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach

Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN

Alkali Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?

An ab initio investigation of alkali-metal non-covalent bonds BLiR and BNaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3

Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements

Approaching the Hartree-Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets.

Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions.

Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements.

Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt ⬇️

Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn

Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd

Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods

CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field

Calculating interaction energies in transition metal complexes with local electron correlation methods.

Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller-Plesset perturbation theory.

Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons

Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar

Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole

Explicitly correlated composite thermochemistry of transition metal species.

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and pi stacking.

Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids

Modern valence-bond-like representations of selected D6h "aromatic" rings

Non-covalent interactions using local correlation methods: energy partitioning, geometry optimisation and harmonic frequency calculations

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

Performance of Becke's half-and-half functional for non-covalent interactions: energetics, geometries and electron densities.

Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials.

Spin-Component Scaling Methods for Weak and Stacking Interactions

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra.

Syntheses, Structures, and Infrared Spectra of the Hexa(cyanido) Complexes of Silicon, Germanium, and Tin

Theoretical insights into the nature of halogen bonding in prereactive complexes.

UV photodissociation dynamics of CHI2Cl and its role as a photolytic precursor for a chlorinated Criegee intermediate

libecpint: A C++ library for the efficient evaluation of integrals over effective core potentials