Lista de obras - Henryk A Witek - Dominio Público Uruguay

Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method

artículo científico publicado en 2004

Automatized Parameterization of DFTB Using Particle Swarm Optimization

artículo científico publicado en 2015

Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons

artículo científico publicado en 2009

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

artículo científico publicado en 2014

Choice of Optimal Shift Parameter for the Intruder State Removal Techniques in Multireference Perturbation Theory

artículo científico publicado en 2012

Choosing a proper complete active space in calculations for transition metal dimers: ground state of Mn2 revisited

artículo científico publicado en 2008

Clar Covers of Overlapping Benzenoids: Case of Two Identically-Oriented Parallelograms

artículo científico publicado en 2020

Communication: three-dimensional model for phonon confinement in small particles: quantitative bandshape analysis of size-dependent Raman spectra of nanodiamonds

artículo científico publicado en 2014

Comparison of Geometric, Electronic, and Vibrational Properties for Isomers of Small Fullerenes C20−C36†

article

Convergence in the evolution of nanodiamond Raman spectra with particle size: a theoretical investigation.

artículo científico publicado en 2010

Correcting long-range electrostatics in DFTB

artículo científico publicado en 2019

Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH3OH)n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

scientific article published on 01 September 2014

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure.

artículo científico publicado en 2013

Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes

artículo científico publicado en 2011

Infrared absorption of methanol clusters (CH3OH)n with n = 2-6 recorded with a time-of-flight mass spectrometer using infrared depletion and vacuum-ultraviolet ionization

artículo científico publicado en 2011

Infrared absorption spectrum of the simplest Criegee intermediate CH2OO.

artículo científico publicado en 2013

Infrared identification of the Criegee intermediates syn- and anti-CH₃CHOO, and their distinct conformation-dependent reactivity

artículo científico publicado en 2015

Infrared identification of the σ-complex of Cl-C6H6 in the reaction of chlorine atom and benzene in solid para-hydrogen

artículo científico publicado en 2013

Intruder state avoidance multireference Møller-Plesset perturbation theory.

artículo científico publicado en 2002

Intruder states in multireference perturbation theory: the ground state of manganese dimer

artículo científico publicado en 2009

Is our way of thinking about excited states correct? Time-resolved dispersive IR study on p-nitroaniline

scientific article published on 25 January 2012

Mechanism of back electron transfer in an intermolecular photoinduced electron transfer reaction: solvent as a charge mediator

artículo científico publicado en 2014

Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra

artículo científico publicado en 2004

Multireference perturbation theory can predict a false ground state

artículo científico publicado en 2010

Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems.

artículo científico publicado en 2003

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

artículo científico publicado en 2007

Polarizability tensor invariants of H, HD, and D

artículo científico publicado en 2018

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

artículo científico publicado en 2013

Quantum chemical modeling of electrochromism of tungsten oxide films

artículo científico publicado en 2006

Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies†

artículo científico publicado en 2007

Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities

scientific article published on 01 August 2005

Structure of ice multilayers on metals

artículo científico publicado en 1999

Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method

artículo científico publicado en 2004

Theoretical interpretation of the UV-vis spectrum of the CS2/Cl complex in the spectral region 320-550 nm

artículo científico publicado en 2010

Theoretical investigation of molecular properties of the first excited state of the phenoxyl radical

artículo científico publicado en 2008

Theoretical investigation of molecular properties of the first excited state of the thiophenoxyl radical

artículo científico publicado en 2008

Thieno[3,2-b]pyrrolo donor fused with benzothiadiazolo, benzoselenadiazolo and quinoxalino acceptors: synthesis, characterization, and molecular properties

artículo científico publicado en 2011

Lista de obras de Henryk A Witek

Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method

Automatized Parameterization of DFTB Using Particle Swarm Optimization

Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

Choice of Optimal Shift Parameter for the Intruder State Removal Techniques in Multireference Perturbation Theory

Choosing a proper complete active space in calculations for transition metal dimers: ground state of Mn2 revisited

Clar Covers of Overlapping Benzenoids: Case of Two Identically-Oriented Parallelograms

Communication: three-dimensional model for phonon confinement in small particles: quantitative bandshape analysis of size-dependent Raman spectra of nanodiamonds

Comparison of Geometric, Electronic, and Vibrational Properties for Isomers of Small Fullerenes C20−C36†

Convergence in the evolution of nanodiamond Raman spectra with particle size: a theoretical investigation.

Correcting long-range electrostatics in DFTB

Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH3OH)n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure.

Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes

Infrared absorption of methanol clusters (CH3OH)n with n = 2-6 recorded with a time-of-flight mass spectrometer using infrared depletion and vacuum-ultraviolet ionization

Infrared absorption spectrum of the simplest Criegee intermediate CH2OO.

Infrared identification of the Criegee intermediates syn- and anti-CH₃CHOO, and their distinct conformation-dependent reactivity

Infrared identification of the σ-complex of Cl-C6H6 in the reaction of chlorine atom and benzene in solid para-hydrogen

Intruder state avoidance multireference Møller-Plesset perturbation theory.

Intruder states in multireference perturbation theory: the ground state of manganese dimer

Is our way of thinking about excited states correct? Time-resolved dispersive IR study on p-nitroaniline

Mechanism of back electron transfer in an intermolecular photoinduced electron transfer reaction: solvent as a charge mediator

Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra

Multireference perturbation theory can predict a false ground state

Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems.

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

Polarizability tensor invariants of H, HD, and D

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

Quantum chemical modeling of electrochromism of tungsten oxide films

Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies†

Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities

Structure of ice multilayers on metals

Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method

Theoretical interpretation of the UV-vis spectrum of the CS2/Cl complex in the spectral region 320-550 nm

Theoretical investigation of molecular properties of the first excited state of the phenoxyl radical

Theoretical investigation of molecular properties of the first excited state of the thiophenoxyl radical

Thieno[3,2-b]pyrrolo donor fused with benzothiadiazolo, benzoselenadiazolo and quinoxalino acceptors: synthesis, characterization, and molecular properties