Lista de obras - Lucas Visscher - Dominio Público Uruguay

A Fock space coupled cluster study on the electronic structure of the UO2, UO2+, U4+, and U5+ species

article

A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion

artículo científico publicado en 2006

A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals

artículo científico publicado en 2020

A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities

scientific article published on 01 September 2014

A flexible implementation of frozen-density embedding for use in multilevel simulations

artículo científico publicado en 2008

A fully relativistic Dirac–Hartree–Fock and second-order Mo/ller–Plesset study of the lanthanide and actinide contraction

article published in 1998

A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory

A new ab initio ground-state dipole moment surface for the water molecule

artículo científico publicado en 2008

A new configuration selection method for configuration interaction calculations

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

artículo científico publicado en 2008

Ab initio benchmark study for the oxidative addition of CH4 to Pd: Importance of basis-set flexibility and polarization

article

Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting

artículo científico publicado en 2014

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

article by Samuel Fux et al published 28 April 2010 in Journal of Chemical Physics

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

artículo científico publicado en 2013

An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations

Analysis of Vibrational Circular Dichroism Spectra of Peptides: A Generalized Coupled Oscillator Approach of a Small Peptide Model Using VCDtools

scientific article published on 21 February 2020

Analysis of parity violation in chiral molecules

artículo científico publicado en 2010

Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling

artículo científico publicado en 2016

Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver

artículo científico publicado en 2022

Analytical chemistry on many-center chiral compounds based on vibrational circular dichroism: Absolute configuration assignments and determination of contaminant levels

artículo científico publicado en 2019

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

artículo científico publicado en 2016

Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

artículo científico publicado en 2010

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

scientific article published in 2022

Benchmarking electronic structure calculations on the bare UO2(2+) ion: how different are single and multireference electron correlation methods?

artículo científico publicado en 2009

Bond energy decomposition analysis for subsystem density functional theory

article

Calculation of electronic excitations using wave-function in wave-function frozen-density embedding

artículo científico publicado en 2012

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

artículo científico publicado en 2008

Calculation of nuclear magnetic resonance shieldings using frozen-density embedding

artículo científico publicado en 2006

Calculation of nuclear spin-spin coupling constants using frozen density embedding

artículo científico publicado en 2014

Charge-transfer excitations in uranyl tetrachloride ([UO2Cl4]2-): how reliable are electronic spectra from relativistic time-dependent density functional theory?

artículo científico publicado en 2012

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

artículo científico publicado en 2014

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

article

Computational Study on the Anomalous Fluorescence Behavior of Isoflavones

artículo científico publicado en 2011

Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

artículo científico publicado en 2017

Corrigendum to “On the bonding and the electric field gradient of the uranyl ion” [J. Mol. Struct. (Theochem) 458 (1999) 41–52]

scholarly article published in Computational and Theoretical Chemistry

Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations

artículo científico publicado en 2017

DIRAC–FOCK ATOMIC ELECTRONIC STRUCTURE CALCULATIONS USING DIFFERENT NUCLEAR CHARGE DISTRIBUTIONS

Density-orbital embedding theory

article

Double hybrid DFT calculations with Slater type orbitals

scientific article published on 16 April 2020

Editorial for PCCP themed issue "Developments in Density Functional Theory".

artículo científico publicado en 2016

Effect of metallation, substituents and inter/intra-molecular polarization on electronic couplings for hole transport in stacked porphyrin dyads

artículo científico publicado en 2016

Efficient calculation of electronic absorption spectra by means of intensity-selected time-dependent density functional tight binding ⬇️

artículo científico publicado en 2015

Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets

scientific article published on 01 April 2020

Efficient simulation of resonance Raman spectra with tight-binding approximations to density functional theory

artículo científico publicado en 2022

Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides

artículo científico publicado en 2011

Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions

Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential.

artículo científico publicado en 2017

Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit

artículo científico publicado en 2007

First-order MP2 molecular properties in a relativistic framework

article published in 2005

Fluorescence behavior of (selected) flavonols: a combined experimental and computational study.

artículo científico publicado en 2013

Formulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triples

article

Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules

article

Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects.

artículo científico publicado en 2018

Frequency Range Selection Method for Vibrational Spectra

article

Frozen-Density Embedding Potentials and Chiroptical Properties

artículo científico publicado en 2015

GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra

scientific article published on 02 January 2020

GW100: A Slater-Type Orbital Perspective

scientific article published on 08 July 2021

General implementation of the relativistic coupled-cluster method

scientific article published on 01 December 2010

Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors

artículo científico publicado en 2021

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

scientific article published on 01 July 2019

High-accuracy calculation of nuclear quadrupole moments of atomic halogens

scientific article published on 01 February 2007

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

scientific article published on 09 August 2021

Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators

Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties

article

Infrared spectroscopy of dioxouranium(V) complexes with solvent molecules: effect of reduction

artículo científico publicado en 2008

Infrared spectroscopy of discrete uranyl anion complexes

artículo científico publicado en 2007

Insight into the Crystalline Structure of ThF4 with the Combined Use of Neutron Diffraction, 19F Magic-Angle Spinning-NMR, and Density Functional Theory Calculations

artículo científico publicado en 2018

Kinetic balance in contracted basis sets for relativistic calculations

Kramers-restricted closed-shellCCSD theory

article

Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians

artículo científico publicado en 2016

Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: the Au2 molecule revisited

Low-Order Scaling G0W0 by Pair Atomic Density Fitting

artículo científico publicado en 2020

MP2 studies of relativistic effects on the linear stationary points of the H + Cl2 → HCl + Cl and Cl + HCl → ClH + Cl reactions

article by Lucas Visscher & K.G. Dyall published June 1995 in Chemical Physics Letters

Magnetic Balance and Explicit Diamagnetic Expressions for Nuclear Magnetic Resonance Shielding Tensors

article published in 2005

Molecular open shell configuration interaction calculations using the Dirac–Coulomb Hamiltonian: The f 6‐manifold of an embedded EuO9−6 cluster

Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding ⬇️

artículo científico publicado el 28 de enero de 2012

Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides

Molecular relativistic electric field gradient calculations suggest revision of the value of the nuclear electric quadrupole moment of 127I

Multiscale modelling

article

Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury

article

NMR solvent shifts of acetonitrile from frozen density embedding calculations

artículo científico publicado en 2008

Not Completely Innocent: How Argon Binding Perturbs Cationic Copper Clusters

artículo científico publicado en 2020

Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?

artículo científico publicado en 2011

Nuclear electric quadrupole moment of gold

artículo científico publicado en 2007

Nuclear electric quadrupole moment of potassium from the molecular method

Nuclear quadrupole moment of La139 from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI

artículo científico publicado en 2007

Nuclear quadrupole moments for 27Al and 69Ga derived from four-component molecular coupled cluster calculations

article published in 2001

On the accuracy of one-component pseudopotential spin-orbit calculations

artículo científico publicado en 2005

On the bonding and the electric field gradient of the uranyl ion

article published in 1998

On the construction of double group molecular symmetry functions

article

On the distinction between scalar and spin–orbit relativistic effects

On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties

On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO22+, and PuO22+

artículo científico publicado en 2006

Orbital-free embedding applied to the calculation of induced dipole moments in CO2...X (X = He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes

artículo científico publicado en 2005

Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-Spinor CCSD algorithm

artículo científico publicado en 2003

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

artículo científico publicado en 2009

Potential Functions of Al2 by the Relativistic Fock-Space Coupled Cluster Method

artículo científico publicado en 2002

PyADF--a scripting framework for multiscale quantum chemistry

artículo científico publicado en 2011

QM/MM study of aqueous solvation of the uranyl fluoride [UO2F42?] complex

artículo científico publicado en 2004

QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry

scientific article published on 01 July 2019

Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory

artículo científico publicado en 2013

Regional Susceptibility in VCD Spectra to Dynamic Molecular Motions: The Case of a Benzyl α-Hydroxysilane.

artículo científico publicado en 2017

Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation

Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements

artículo científico publicado en 2017

Relativistic all-electron molecular Hartree-Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, PbH4

Relativistic and Non-Relativistic Electronic Molecular-Structure Calculations for Dimers of 4p-, 5p-, and 6p-Block Elements

artículo científico publicado en 2012

Relativistic and correlated calculations on the ground, excited, and ionized states of iodine

scholarly article by W. A. de Jong et al published 1 December 1997 in Journal of Chemical Physics

Relativistic and correlation effects on molecular properties. I. The dihalogens F2, Cl2, Br2, I2, and At2

Relativistic and correlation effects on molecular properties. II. The hydrogen halides HF, HCl, HBr, HI, and HAt

Relativistic and correlation effects on molecular properties: The interhalogens ClF, BrF, BrCl, IF, ICl, and IBr

Relativistic calculations on thallium hydride

scholarly article by Knut Fægri Jr & Lucas Visscher published 19 January 2001 in Theoretical Chemistry Accounts

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

article published in 2010

Relativistic four-component calculations of indirect nuclear spin–spin couplings in MH4 (M=C, Si, Ge, Sn, Pb) and Pb(CH3)3H

article

Relativistic general-order coupled-cluster method for high-precision calculations: Application to the Al+atomic clock

Relativistic quantum chemistry on quantum computers

scholarly article by Libor Veis et al published 23 March 2012 in Physical Review A

Relativistic quantum chemistry: the MOLFDIR program package

scholarly article by Lucas Visscher et al published June 1994 in Computer Physics Communications

Relativistic reduced density matrix functional theory.

Relativistic second-order many-body and density-functional theory for the parity-violation contribution to theC‐Fstretching mode in CHFClBr

article by Peter Schwerdtfeger et al published 10 January 2005 in Physical Review A

Reliable modeling of the electronic spectra of realistic uranium complexes.

artículo científico publicado en 2013

Reply to the 'Comment on "Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential"' by M. Mohammadpour, M. H. Khodabandeh, L. Visscher and Z. Jamshidi, Phys. Chem. Chem. Phy

artículo científico publicado en 2017

Resonance-enhanced multiphoton ionisation photoelectron spectroscopy of the ClO radical: the C 2Σ- state

Response to “Comment on ‘Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds’” [J. Chem. Phys. 135, 027101 (2011)]

article

Self-Assembly of Supramolecular Polymers of N-Centered Triarylamine Trisamides in the Light of Circular Dichroism: Reaching Consensus between Electrons and Nuclei

artículo científico publicado en 2020

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

artículo científico publicado en 2013

Structures of Cu ( n = 3-10) Clusters Obtained by Infrared Action Spectroscopy

artículo científico publicado en 2019

Subsystem-DFT potential-energy curves for weakly interacting systems

artículo científico publicado en 2015

Systematic Sequences of Geometric Relativistic Basis Sets. I:s- and p-Block Elements up to Xe

Taming conformational heterogeneity in and with vibrational circular dichroism spectroscopy

artículo científico publicado en 2019

The 4-component random phase approximation method applied to the calculation of frequency-dependent dipole polarizabilities

The Becke fuzzy cells integration scheme in the Amsterdam density functional program suite

artículo científico publicado en 2013

The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

article

The DIRAC code for relativistic molecular calculations

artículo científico publicado en 2020

The Dirac equation in quantum chemistry: strategies to overcome the current computational problems

artículo científico publicado en 2002

The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): new insights in the interaction of the CUO molecule with noble gas matrices

artículo científico publicado en 2012

The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states

The electronic structure of the triiodide ion from relativistic correlated calculations: a comparison of different methodologies

artículo científico publicado en 2010

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application

article published in 2003

The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2

scientific article published on 01 March 2006

The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations

artículo científico publicado en 2015

The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule

artículo científico publicado en 2004

The influence of core correlation on the spectroscopic constants of HAt

The molecular mean-field approach for correlated relativistic calculations

artículo científico publicado en 2009

The nuclear electric quadrupole moment of antimony from the molecular method

scientific article published on 01 August 2006

The nuclear electric quadrupole moment of lutetium from the molecular method

The nuclear quadrupole moment of 115In from molecular data

The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory

artículo científico publicado en 2010

Theoretical and experimental evaluation of the radial function for electric dipole moment of hydrogen iodide

article published in 2004

Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC)

artículo científico publicado en 2016

Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states ⬇️

artículo científico publicado en 2016

Toward a Practical Method for Adaptive QM/MM Simulations

artículo científico publicado en 2009

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

artículo científico publicado en 2013

Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism

scientific article published on 30 November 2018

Using the locality of the small-component density in molecular Dirac?Hartree-Fock calculations

article published in 2002

Vibrational spectroscopy of mass-selected [UO2(ligand)n]2+ complexes in the gas phase: comparison with theory

artículo científico publicado en 2006

Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding ⬇️

artículo científico publicado en 2016

Water Adsorption on Free Cobalt Cluster Cations

artículo científico publicado en 2015

Water Dissociation upon Adsorption onto Free Iron Clusters Is Size Dependent

artículo científico publicado en 2016

Wave Function Frozen-Density Embedding: Coupled Excitations

artículo científico publicado en 2015

Lista de obras de Lucas Visscher

A Fock space coupled cluster study on the electronic structure of the UO2, UO2+, U4+, and U5+ species

A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion

A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals

A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities

A flexible implementation of frozen-density embedding for use in multilevel simulations

A fully relativistic Dirac–Hartree–Fock and second-order Mo/ller–Plesset study of the lanthanide and actinide contraction

A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory

A new ab initio ground-state dipole moment surface for the water molecule

A new configuration selection method for configuration interaction calculations

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

Ab initio benchmark study for the oxidative addition of CH4 to Pd: Importance of basis-set flexibility and polarization

Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

An indirect approach to the determination of the nuclear quadrupole moment by four-component relativistic DFT in molecular calculations

Analysis of Vibrational Circular Dichroism Spectra of Peptides: A Generalized Coupled Oscillator Approach of a Small Peptide Model Using VCDtools

Analysis of parity violation in chiral molecules

Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling

Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver

Analytical chemistry on many-center chiral compounds based on vibrational circular dichroism: Absolute configuration assignments and determination of contaminant levels

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

Benchmarking electronic structure calculations on the bare UO2(2+) ion: how different are single and multireference electron correlation methods?

Bond energy decomposition analysis for subsystem density functional theory

Calculation of electronic excitations using wave-function in wave-function frozen-density embedding

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

Calculation of nuclear magnetic resonance shieldings using frozen-density embedding

Calculation of nuclear spin-spin coupling constants using frozen density embedding

Charge-transfer excitations in uranyl tetrachloride ([UO2Cl4]2-): how reliable are electronic spectra from relativistic time-dependent density functional theory?

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

Computational Study on the Anomalous Fluorescence Behavior of Isoflavones

Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Corrigendum to “On the bonding and the electric field gradient of the uranyl ion” [J. Mol. Struct. (Theochem) 458 (1999) 41–52]

Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations

DIRAC–FOCK ATOMIC ELECTRONIC STRUCTURE CALCULATIONS USING DIFFERENT NUCLEAR CHARGE DISTRIBUTIONS

Density-orbital embedding theory

Double hybrid DFT calculations with Slater type orbitals

Editorial for PCCP themed issue "Developments in Density Functional Theory".

Effect of metallation, substituents and inter/intra-molecular polarization on electronic couplings for hole transport in stacked porphyrin dyads

Efficient calculation of electronic absorption spectra by means of intensity-selected time-dependent density functional tight binding ⬇️

Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets

Efficient simulation of resonance Raman spectra with tight-binding approximations to density functional theory

Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides

Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions

Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential.

Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit

First-order MP2 molecular properties in a relativistic framework

Fluorescence behavior of (selected) flavonols: a combined experimental and computational study.

Formulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triples

Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules

Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects.

Frequency Range Selection Method for Vibrational Spectra

Frozen-Density Embedding Potentials and Chiroptical Properties

GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra

GW100: A Slater-Type Orbital Perspective

General implementation of the relativistic coupled-cluster method

Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

High-accuracy calculation of nuclear quadrupole moments of atomic halogens

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators

Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties

Infrared spectroscopy of dioxouranium(V) complexes with solvent molecules: effect of reduction

Infrared spectroscopy of discrete uranyl anion complexes

Insight into the Crystalline Structure of ThF4 with the Combined Use of Neutron Diffraction, 19F Magic-Angle Spinning-NMR, and Density Functional Theory Calculations

Kinetic balance in contracted basis sets for relativistic calculations

Kramers-restricted closed-shellCCSD theory

Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians

Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: the Au2 molecule revisited

Low-Order Scaling G0W0 by Pair Atomic Density Fitting

MP2 studies of relativistic effects on the linear stationary points of the H + Cl2 → HCl + Cl and Cl + HCl → ClH + Cl reactions

Magnetic Balance and Explicit Diamagnetic Expressions for Nuclear Magnetic Resonance Shielding Tensors

Molecular open shell configuration interaction calculations using the Dirac–Coulomb Hamiltonian: The f 6‐manifold of an embedded EuO9−6 cluster

Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding ⬇️

Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides

Molecular relativistic electric field gradient calculations suggest revision of the value of the nuclear electric quadrupole moment of 127I