Lista de obras - Sophya Garashchuk - Dominio Público Uruguay

A Dual Threat: Redox-Activity and Electronic Structures of Well-Defined Donor-Acceptor Fulleretic Covalent-Organic Materials

artículo científico publicado en 2020

Adsorption of a Hydrogen Atom on a Graphene Flake Examined with Quantum Trajectory/Electronic Structure Dynamics

article

Analytical potential energy surface for O+C2H2 system

artículo científico publicado en 2013

Applicability criterion for semiclassical Bohmian dynamics

artículo científico publicado en 2004

Approximate quantum trajectory dynamics for reactive processes in condensed phase

article

Bohmian dynamics on subspaces using linearized quantum force

artículo científico publicado en 2004

Calculation of the Quantum-Mechanical Tunneling in Bound Potentials

artículo científico publicado en 2014

Computation of correlation functions and wave function projections in the context of quantum trajectory dynamics

artículo científico publicado en 2007

Computational complexity in quantum chemistry

artículo científico publicado en 2008

Confinement-Driven Photophysics in Cages, Covalent-Organic Frameworks, Metal-Organic Frameworks, and DNA

scientific article published on 02 March 2020

Connecting Wires: Photoinduced Electronic Structure Modulation in Metal-Organic Frameworks

artículo científico publicado en 2019

Correlation function formulation for the state selected total reaction probability

Crossed-Beams and Theoretical Studies of Hyperthermal Reactions of O(3P) with HCl†

artículo científico publicado en 2010

Description of Bound Reactive Dynamics within the Approximate Quantum Trajectory Framework†

artículo científico publicado en 2009

Description of metals based on localized electrons

artículo científico publicado en 2002

Description of proton transfer in soybean lipoxygenase-1 employing approximate quantum trajectory dynamics

article

Deuteration as a Means to Tune Crystallinity of Conducting Polymers.

artículo científico publicado en 2017

Dynamics in the quantum/classical limit based on selective use of the quantum potential

artículo científico publicado en 2014

Efficient quantum trajectory representation of wavefunctions evolving in imaginary time

artículo científico publicado en 2011

Electronic Population Inversion in HCCO/DCCO Products from Hyperthermal Collisions of O((3)P) with HCCH/DCCD.

artículo científico publicado en 2013

Energy conserving approximations to the quantum potential: dynamics with linearized quantum force

artículo científico publicado en 2004

Estimation of the Ground State Energy of an Atomic Solid by Employing Quantum Trajectory Dynamics with Friction

artículo científico publicado en 2015

Geminal model chemistry II. Perturbative corrections

artículo científico publicado en 2004

Heterometallic multinuclear nodes directing MOF electronic behavior

scientific article published on 27 June 2020

Incorporation of quantum effects for selected degrees of freedom into the trajectory-based dynamics using spatial domains

artículo científico publicado en 2012

Modified quantum trajectory dynamics using a mixed wave function representation

artículo científico publicado en 2004

Molecular dynamics of large systems with quantum corrections for the nuclei

article

Multidimensional Tunneling Dynamics Employing Quantum-Trajectory Guided Adaptable Gaussian Bases

artículo científico publicado en 2020

Nuclear quantum effects on adsorption of H 2 and isotopologues on metal ions

Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials

Quantum Dynamics with Gaussian Bases Defined by the Quantum Trajectories.

artículo científico publicado en 2016

Quantum Dynamics with the Quantum Trajectory-Guided Adaptable Gaussian Bases

scientific article published on 19 December 2019

Quantum Trajectory Dynamics Based on Local Approximations to the Quantum Potential and Force

artículo científico publicado en 2019

Quantum Trajectory Dynamics in Arbitrary Coordinates†

artículo científico publicado en 2006

Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials

artículo científico publicado en 2013

Quantum dynamics with Bohmian trajectories: energy conserving approximation to the quantum potential

artículo científico publicado en 2003

Quantum trajectory dynamics in imaginary time with the momentum-dependent quantum potential

artículo científico publicado en 2010

Quasirandom distributed Gaussian bases for bound problems

Relevance of the Nuclear Quantum Effects on the Proton/Deuteron Transmission through Hexagonal Boron Nitride and Graphene Monolayers

article

Selectively Deuterated Poly(ε-caprolactone)s: Synthesis and Isotope Effects on the Crystal Structures and Properties

Semiclassical Bohmian Dynamics

artículo científico publicado en 2010

Semiclassical application of the Mo/ller operators in reactive scattering

Semiclassical dynamics based on quantum trajectories

artículo científico publicado en 2002

Semiclassical dynamics with quantum trajectories: Formulation and comparison with the semiclassical initial value representation propagator

artículo científico publicado en 2003

Semiclassical nonadiabatic dynamics based on quantum trajectories for the O(P3,D1)+H2 system

artículo científico publicado en 2006

Semiclassical nonadiabatic dynamics of NaFH with quantum trajectories

artículo científico publicado en 2007

Semiclassical nonadiabatic dynamics using a mixed wave-function representation

artículo científico publicado en 2005

Semiclassical nonadiabatic dynamics with quantum trajectories

artículo científico publicado en 2005

Simplified calculation of the stability matrix for semiclassical propagation

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

artículo científico publicado en 2022

Stabilization of quantum energy flows within the approximate quantum trajectory approach

artículo científico publicado en 2007

Stable long-time semiclassical description of zero-point energy in high-dimensional molecular systems

artículo científico publicado en 2008

Stack the Bowls: Tailoring the Electronic Structure of Corannulene-Integrated Crystalline Materials

artículo científico publicado en 2018

Symmetrization of the nuclear wavefunctions defined by the quantum trajectory dynamics

artículo científico publicado en 2016

The Schrödinger equation with friction from the quantum trajectory perspective

artículo científico publicado en 2013

The diagonal Born–Oppenheimer correction to molecular dynamical properties

artículo científico publicado en 2001

The effect of local substrate motion on quantum hydrogen transfer in soybean lipoxygenase-1 modeled with QTES-DFTB dynamics

article

The energy-conserving dynamics of quantum-classical systems based on quantum trajectories

The hybrid Quantum Trajectory/Electronic Structure DFTB-based approach to Molecular Dynamics

article

Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics

article

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections

artículo científico publicado en 2016

Wavepacket approach to the cumulative reaction probability within the flux operator formalism

artículo científico publicado en 2009

Lista de obras de Sophya Garashchuk

A Dual Threat: Redox-Activity and Electronic Structures of Well-Defined Donor-Acceptor Fulleretic Covalent-Organic Materials

Adsorption of a Hydrogen Atom on a Graphene Flake Examined with Quantum Trajectory/Electronic Structure Dynamics

Analytical potential energy surface for O+C2H2 system

Applicability criterion for semiclassical Bohmian dynamics

Approximate quantum trajectory dynamics for reactive processes in condensed phase

Bohmian dynamics on subspaces using linearized quantum force

Calculation of the Quantum-Mechanical Tunneling in Bound Potentials

Computation of correlation functions and wave function projections in the context of quantum trajectory dynamics

Computational complexity in quantum chemistry

Confinement-Driven Photophysics in Cages, Covalent-Organic Frameworks, Metal-Organic Frameworks, and DNA

Connecting Wires: Photoinduced Electronic Structure Modulation in Metal-Organic Frameworks

Correlation function formulation for the state selected total reaction probability

Crossed-Beams and Theoretical Studies of Hyperthermal Reactions of O(3P) with HCl†

Description of Bound Reactive Dynamics within the Approximate Quantum Trajectory Framework†

Description of metals based on localized electrons

Description of proton transfer in soybean lipoxygenase-1 employing approximate quantum trajectory dynamics

Deuteration as a Means to Tune Crystallinity of Conducting Polymers.

Dynamics in the quantum/classical limit based on selective use of the quantum potential

Efficient quantum trajectory representation of wavefunctions evolving in imaginary time

Electronic Population Inversion in HCCO/DCCO Products from Hyperthermal Collisions of O((3)P) with HCCH/DCCD.

Energy conserving approximations to the quantum potential: dynamics with linearized quantum force

Estimation of the Ground State Energy of an Atomic Solid by Employing Quantum Trajectory Dynamics with Friction

Geminal model chemistry II. Perturbative corrections

Heterometallic multinuclear nodes directing MOF electronic behavior

Incorporation of quantum effects for selected degrees of freedom into the trajectory-based dynamics using spatial domains

Modified quantum trajectory dynamics using a mixed wave function representation

Molecular dynamics of large systems with quantum corrections for the nuclei

Multidimensional Tunneling Dynamics Employing Quantum-Trajectory Guided Adaptable Gaussian Bases

Nuclear quantum effects on adsorption of H 2 and isotopologues on metal ions

Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials

Quantum Dynamics with Gaussian Bases Defined by the Quantum Trajectories.

Quantum Dynamics with the Quantum Trajectory-Guided Adaptable Gaussian Bases

Quantum Trajectory Dynamics Based on Local Approximations to the Quantum Potential and Force

Quantum Trajectory Dynamics in Arbitrary Coordinates†

Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials

Quantum dynamics with Bohmian trajectories: energy conserving approximation to the quantum potential

Quantum trajectory dynamics in imaginary time with the momentum-dependent quantum potential

Quasirandom distributed Gaussian bases for bound problems

Relevance of the Nuclear Quantum Effects on the Proton/Deuteron Transmission through Hexagonal Boron Nitride and Graphene Monolayers

Selectively Deuterated Poly(ε-caprolactone)s: Synthesis and Isotope Effects on the Crystal Structures and Properties

Semiclassical Bohmian Dynamics

Semiclassical application of the Mo/ller operators in reactive scattering

Semiclassical dynamics based on quantum trajectories

Semiclassical dynamics with quantum trajectories: Formulation and comparison with the semiclassical initial value representation propagator

Semiclassical nonadiabatic dynamics based on quantum trajectories for the O(P3,D1)+H2 system

Semiclassical nonadiabatic dynamics of NaFH with quantum trajectories

Semiclassical nonadiabatic dynamics using a mixed wave-function representation

Semiclassical nonadiabatic dynamics with quantum trajectories

Simplified calculation of the stability matrix for semiclassical propagation

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Stabilization of quantum energy flows within the approximate quantum trajectory approach

Stable long-time semiclassical description of zero-point energy in high-dimensional molecular systems

Stack the Bowls: Tailoring the Electronic Structure of Corannulene-Integrated Crystalline Materials

Symmetrization of the nuclear wavefunctions defined by the quantum trajectory dynamics

The Schrödinger equation with friction from the quantum trajectory perspective

The diagonal Born–Oppenheimer correction to molecular dynamical properties

The effect of local substrate motion on quantum hydrogen transfer in soybean lipoxygenase-1 modeled with QTES-DFTB dynamics

The energy-conserving dynamics of quantum-classical systems based on quantum trajectories

The hybrid Quantum Trajectory/Electronic Structure DFTB-based approach to Molecular Dynamics

Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections

Wavepacket approach to the cumulative reaction probability within the flux operator formalism