List of works - Jacek Jakowski

13C CP MAS NMR and GIAO-CHF/DFT calculations of flavonoids: Morin, kaempferol, tricin, genistein, formononetin and 3,7-dihydroxyflavone

A computational workflow for designing silicon donor qubits ⬇️

scientific article published on 19 September 2016

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations

scientific article published on 12 December 2018

Ab initio based study of the ArO− photoelectron spectra: Selectivity of spin–orbit transitions

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

article

An experimental and computational study of donor-linker-acceptor block copolymers for organic photovoltaics

Approximate quantum trajectory dynamics for reactive processes in condensed phase

article

Assessing the Predictive Power of Density Functional Theory in Finite-Temperature Hydrogen Adsorption/Desorption Thermodynamics

Building with ions: towards direct write of platinum nanostructures using in situ liquid cell helium ion microscopy

scientific article

Catalytic hydrodeoxygenation of methyl-substituted phenols: correlations of kinetic parameters with molecular properties

scientific article published in July 2006

Characterization of Ar[sub n]O[sup −] clusters from ab initio and diffusion Monte Carlo calculations

Collision-induced fusion of twoC60fullerenes: Quantum chemical molecular dynamics simulations

article

Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique

scientific article published in September 2006

Conformational analysis of N-benzyl-N-o-tolyl-p-methylbenzene-sulfonamides from dynamic 1H NMR experiments and theoretical calculations

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

article

Detection of hydrogen using graphene

scientific article

Deuteration as a Means to Tune Crystallinity of Conducting Polymers.

scientific article

Deuterium Uptake in Magnetic-Fusion Devices with Lithium-Conditioned Carbon Walls

scientific article published in Physical Review Letters

Dynamics of deuterium retention and sputtering of Li–C–O surfaces

article

Effects of partial La filling and Sb vacancy defects on CoSb3 skutterudites

scholarly article in Physical Review B, vol. 95 no. 16, April 2017

Electron-Beam-Induced Molecular Plasmon Excitation and Energy Transfer in Silver Molecular Nanowires

scientific article published on 02 January 2021

Enhancing Ion Migration in Grain Boundaries of Hybrid Organic-Inorganic Perovskites by Chlorine

article

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

correction of a scholarly article

Gene Expression Programming for Quantum Computing

scientific article published on 28 August 2023

Highly Energetic Collisions of Xe with Fullerene Clusters

Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective

Identification of site-specific isotopic labels by vibrational spectroscopy in the electron microscope

scientific article published on 31 January 2019

Implementation and benchmark tests of the DFTB method and its application in the ONIOM method

article published in 2009

Liouville-von Neumann molecular dynamics.

scientific article

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

Many-body exchange effects in clusters of rare gases with a chromophore: He2CO2

Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics

article

Modeling of the Three-Body Effects in the Neutral Trimers in the Quartet State by ab initio Calculations. H3, Na3, and Na2B

Modeling of the three-body effects in the Ar[sub 2]O[sup −] trimer from ab initio calculations

Multi-purposed Ar gas cluster ion beam processing for graphene engineering

scholarly article in Carbon, vol. 131, May 2018

Non-Transition-Metal Catalytic System for N2 Reduction to NH3: A Density Functional Theory Study of Al-Doped Graphene.

scientific article published on 16 January 2018

Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes

scientific article published on 18 December 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

Possible mechanisms for protecting NCα bonds in helical peptides from electron-capture (or transfer) dissociation

article by Piotr Skurski et al published September 2007 in International Journal of Mass Spectrometry

Quantum Chemistry

scholarly article published 2011

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

scientific article published on 26 November 2013

Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems.

scientific article

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

Structure and energetics of ArnNO− clusters from ab initio calculations

The divide–expand–consolidate MP2 scheme goes massively parallel

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

article

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

article

The isotopic effects of deuteration on optoelectronic properties of conducting polymers

scientific article published in Nature Communications

Theoretical analysis of the electronic structure and bonding stability of the TCNE dimer dianion (TCNE) 2 2-.

scientific article published in December 2003

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

article

Time-dependent quantum dynamical simulations of C2condensation under extreme conditions

article published in 2012

Understanding Beam-Induced Electronic Excitations in Materials

scientific article published on 17 January 2020

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

scientific article

List of works by Jacek Jakowski

13C CP MAS NMR and GIAO-CHF/DFT calculations of flavonoids: Morin, kaempferol, tricin, genistein, formononetin and 3,7-dihydroxyflavone

A computational workflow for designing silicon donor qubits ⬇️

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations

Ab initio based study of the ArO− photoelectron spectra: Selectivity of spin–orbit transitions

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

An experimental and computational study of donor-linker-acceptor block copolymers for organic photovoltaics

Approximate quantum trajectory dynamics for reactive processes in condensed phase

Assessing the Predictive Power of Density Functional Theory in Finite-Temperature Hydrogen Adsorption/Desorption Thermodynamics

Building with ions: towards direct write of platinum nanostructures using in situ liquid cell helium ion microscopy

Catalytic hydrodeoxygenation of methyl-substituted phenols: correlations of kinetic parameters with molecular properties

Characterization of Ar[sub n]O[sup −] clusters from ab initio and diffusion Monte Carlo calculations

Collision-induced fusion of twoC60fullerenes: Quantum chemical molecular dynamics simulations

Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique

Conformational analysis of N-benzyl-N-o-tolyl-p-methylbenzene-sulfonamides from dynamic 1H NMR experiments and theoretical calculations

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

Detection of hydrogen using graphene

Deuteration as a Means to Tune Crystallinity of Conducting Polymers.

Deuterium Uptake in Magnetic-Fusion Devices with Lithium-Conditioned Carbon Walls

Dynamics of deuterium retention and sputtering of Li–C–O surfaces

Effects of partial La filling and Sb vacancy defects on CoSb3 skutterudites

Electron-Beam-Induced Molecular Plasmon Excitation and Energy Transfer in Silver Molecular Nanowires

Enhancing Ion Migration in Grain Boundaries of Hybrid Organic-Inorganic Perovskites by Chlorine

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

Gene Expression Programming for Quantum Computing

Highly Energetic Collisions of Xe with Fullerene Clusters

Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective

Identification of site-specific isotopic labels by vibrational spectroscopy in the electron microscope

Implementation and benchmark tests of the DFTB method and its application in the ONIOM method

Liouville-von Neumann molecular dynamics.

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

Many-body exchange effects in clusters of rare gases with a chromophore: He2CO2

Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics

Modeling of the Three-Body Effects in the Neutral Trimers in the Quartet State by ab initio Calculations. H3, Na3, and Na2B

Modeling of the three-body effects in the Ar[sub 2]O[sup −] trimer from ab initio calculations

Multi-purposed Ar gas cluster ion beam processing for graphene engineering

Non-Transition-Metal Catalytic System for N2 Reduction to NH3: A Density Functional Theory Study of Al-Doped Graphene.

Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes

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

Possible mechanisms for protecting NCα bonds in helical peptides from electron-capture (or transfer) dissociation

Quantum Chemistry

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

Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems.

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

Structure and energetics of ArnNO− clusters from ab initio calculations

The divide–expand–consolidate MP2 scheme goes massively parallel

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

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

The isotopic effects of deuteration on optoelectronic properties of conducting polymers

Theoretical analysis of the electronic structure and bonding stability of the TCNE dimer dianion (TCNE) 2 2-.

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

Time-dependent quantum dynamical simulations of C2condensation under extreme conditions

Understanding Beam-Induced Electronic Excitations in Materials

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