Lista de obras - John M Herbert - Dominio Público Uruguay

A Simple Algorithm for Determining Orthogonal, Self-Consistent Excited-State Wave Functions for a State-Specific Hamiltonian: Application to the Optical Spectrum of the Aqueous Electron

artículo científico publicado en 2011

A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)

artículo científico publicado en 2018

A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics.

artículo científico publicado en 2015

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory

artículo científico publicado en 2012

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

artículo científico publicado en 2009

A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum

scientific article published on 01 October 2010

A simple polarizable continuum solvation model for electrolyte solutions

artículo científico publicado en 2011

A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/Gaussian approach

artículo científico publicado en 2010

Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates

artículo científico publicado en 2014

Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron

scientific article published on 16 September 2019

Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation

artículo científico publicado en 2005

Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters

artículo científico publicado en 2005

Accuracy of finite-difference harmonic frequencies in density functional theory

artículo científico publicado en 2017

Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion

scientific article published on 10 May 2019

Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: the XSAPT family of methods

artículo científico publicado en 2014

Accurate description of intermolecular interactions involving ions using symmetry-adapted perturbation theory

artículo científico publicado en 2015

Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion

artículo científico publicado en 2013

Advances in methods and algorithms in a modern quantum chemistry program package.

artículo científico publicado en 2006

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Aiming for benchmark accuracy with the many-body expansion

artículo científico publicado en 2014

An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers

artículo científico publicado en 2015

An efficient, fragment-based electronic structure method for molecular systems: self-consistent polarization with perturbative two-body exchange and dispersion

artículo científico publicado en 2011

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

artículo científico publicado en 2013

Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene

artículo científico publicado en 2017

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

artículo científico publicado en 2014

Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach

artículo científico publicado en 2015

Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics simulation of the aqueous electron

scientific article published on 01 April 2019

Approaching the complete-basis limit with a truncated many-body expansion

artículo científico publicado en 2013

Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes

scientific article published on 02 May 2018

Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems

artículo científico publicado en 2016

Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the (1)pipi* excitonic bright states

artículo científico publicado en 2009

Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory

artículo científico publicado en 2012

Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-.

artículo científico publicado en 2005

Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-.

artículo científico publicado en 2006

Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory

artículo científico publicado en 2008

Comment on "Does the hydrated electron occupy a cavity?".

artículo científico publicado en 2011

Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models.

artículo científico publicado en 2015

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

artículo científico publicado en 2022

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

artículo científico publicado en 2015

Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories

artículo científico publicado en 2004

Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states

scientific article published on 03 October 2018

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions

artículo científico publicado en 2016

Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry

scientific article published on 10 December 2019

Erratum: "Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets" [J. Chem. Phys. 139, 244108 (2013)]

scientific article published on 01 February 2015

Erratum: "Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface" [J. Chem. Phys. 148, 222834

artículo científico publicado en 2019

Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene

artículo científico publicado en 2017

Excited-state deactivation pathways in uracil versus hydrated uracil: solvatochromatic shift in the (1)nπ* state is the key.

artículo científico publicado en 2014

Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution

artículo científico publicado en 2015

Fantasy versus reality in fragment-based quantum chemistry

scientific article published on 01 November 2019

First-principles, quantum-mechanical simulations of electron solvation by a water cluster.

artículo científico publicado en 2006

High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential

scientific article published in 2022

How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model

artículo científico publicado en 2020

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

artículo científico publicado en 2012

Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. II. Corrections for Salt Effects

artículo científico publicado en 2012

Influence of structure on electron correlation effects and electron-water dispersion interactions in anionic water clusters

scientific article published on 18 June 2008

Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: rates and conformational product yields following XH stretch excitation

artículo científico publicado en 2007

Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in Solution

artículo científico publicado en 2015

Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube

artículo científico publicado en 2015

Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches.

artículo científico publicado en 2013

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

scientific article published on 30 June 2021

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

artículo científico publicado en 2010

Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations

artículo científico publicado en 2014

Pair-Pair Approximation to the Generalized Many-Body Expansion: An Alternative to the Four-Body Expansion for ab Initio Prediction of Protein Energetics via Molecular Fragmentation

artículo científico publicado en 2016

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

artículo científico publicado en 2013

Polarization-bound quasi-continuum states are responsible for the "blue tail" in the optical absorption spectrum of the aqueous electron

artículo científico publicado en 2010

Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface

scientific article published on 01 June 2018

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.

artículo científico publicado en 2012

Reinterpreting π-stacking

artículo científico publicado en 2020

Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical

artículo científico publicado en 2020

Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory

artículo científico publicado en 2019

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation.

artículo científico publicado en 2018

Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids

artículo científico publicado en 2007

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

scientific article published on 01 July 2008

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

artículo científico publicado en 2015

Stabilization and rovibronic spectra of the T-shaped and linear ground-state conformers of a weakly bound rare-gas-homonuclear dihalogen complex: He...Br2.

artículo científico publicado en 2005

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3.

artículo científico publicado en 2017

Structure of the aqueous electron

scientific article published on 09 September 2019

Structure of the aqueous electron: assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory

artículo científico publicado en 2011

Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.

artículo científico publicado en 2014

The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients

scientific article published on 01 December 2019

The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: a new Hamiltonian for hydrated-electron simulations

artículo científico publicado en 2009

Theoretical characterization of four distinct isomer types in hydrated-electron clusters, and proposed assignments for photoelectron spectra of water cluster anions

artículo científico publicado en 2011

Time-Dependent Density-Functional Description of the (1)La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

artículo científico publicado en 2011

Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine

artículo científico publicado en 2008

Understanding the many-body expansion for large systems. I. Precision considerations

artículo científico publicado en 2014

Understanding the many-body expansion for large systems. II. Accuracy considerations

scientific article published on 01 April 2016

Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs

artículo científico publicado en 2017

Using Atomic Confining Potentials for Geometry Optimization and Vibrational Frequency Calculations in Quantum-Chemical Models of Enzyme Active Sites

scientific article published on 10 February 2020

Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics

scientific article published on 28 June 2019

Vibrational exciton delocalization precludes the use of infrared intensities as proxies for surfactant accumulation on aqueous surfaces

scientific article published on 18 May 2021

What Is the Price of Open-Source Software?

artículo científico publicado en 2015

Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence

artículo científico publicado en 2022

Lista de obras de John M Herbert

A Simple Algorithm for Determining Orthogonal, Self-Consistent Excited-State Wave Functions for a State-Specific Hamiltonian: Application to the Optical Spectrum of the Aqueous Electron

A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)

A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics.

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum

A simple polarizable continuum solvation model for electrolyte solutions

A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/Gaussian approach

Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates

Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron

Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation

Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters

Accuracy of finite-difference harmonic frequencies in density functional theory

Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion

Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: the XSAPT family of methods

Accurate description of intermolecular interactions involving ions using symmetry-adapted perturbation theory

Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion

Advances in methods and algorithms in a modern quantum chemistry program package.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Aiming for benchmark accuracy with the many-body expansion

An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers

An efficient, fragment-based electronic structure method for molecular systems: self-consistent polarization with perturbative two-body exchange and dispersion

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach

Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics simulation of the aqueous electron

Approaching the complete-basis limit with a truncated many-body expansion

Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes

Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems

Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the (1)pipi* excitonic bright states

Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory

Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-.

Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-.

Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory

Comment on "Does the hydrated electron occupy a cavity?".

Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models.

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories

Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions

Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry

Erratum: "Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets" [J. Chem. Phys. 139, 244108 (2013)]

Erratum: "Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface" [J. Chem. Phys. 148, 222834

Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene

Excited-state deactivation pathways in uracil versus hydrated uracil: solvatochromatic shift in the (1)nπ* state is the key.

Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution

Fantasy versus reality in fragment-based quantum chemistry

First-principles, quantum-mechanical simulations of electron solvation by a water cluster.

High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential

How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model

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

Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. II. Corrections for Salt Effects

Influence of structure on electron correlation effects and electron-water dispersion interactions in anionic water clusters

Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: rates and conformational product yields following XH stretch excitation

Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in Solution

Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube

Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches.

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations

Pair-Pair Approximation to the Generalized Many-Body Expansion: An Alternative to the Four-Body Expansion for ab Initio Prediction of Protein Energetics via Molecular Fragmentation

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

Polarization-bound quasi-continuum states are responsible for the "blue tail" in the optical absorption spectrum of the aqueous electron

Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.

Reinterpreting π-stacking

Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical

Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation.

Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

Stabilization and rovibronic spectra of the T-shaped and linear ground-state conformers of a weakly bound rare-gas-homonuclear dihalogen complex: He...Br2.

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3.

Structure of the aqueous electron

Structure of the aqueous electron: assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory

Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.