List of works - Sergei Manzhos

9-Fluorenone and 9,10-anthraquinone potential fused aromatic building blocks to synthesize electron acceptors for organic solar cells

article published in 2017

A Scheme for Ultrasensitive Detection of Molecules with Vibrational Spectroscopy in Combination with Signal Processing

scientific article published on 21 February 2019

A benzothiadiazole end capped donor-acceptor based small molecule for organic electronics

scientific article published in October 2013

A comparative computational study of lithium and sodium insertion into van der Waals and covalent tetracyanoethylene (TCNE)-based crystals as promising materials for organic lithium and sodium ion batteries

scientific article published on 9 March 2016

A comparative computational study of the diffusion of Na and Li atoms in Sn(111) nanosheets

A computational study of lithium interaction with tetracyanoethylene (TCNE) and tetracyaniquinodimethane (TCNQ) molecules

scientific article published on 14 December 2015

A density functional tight binding study of acetic acid adsorption on crystalline and amorphous surfaces of titania.

scientific article published on 17 February 2015

A first-principles comparative study of lithium, sodium, and magnesium storage in pure and gallium-doped germanium: Competition between interstitial and substitutional sites

scientific article published in January 2017

A nested molecule-independent neural network approach for high-quality potential fits

scientific article published on 01 April 2006

A random-sampling high dimensional model representation neural network for building potential energy surfaces

scientific article published on 01 August 2006

Ab initio study of Li, Mg and Al insertion into rutile VO2: fast diffusion and enhanced voltages for multivalent batteries.

scientific article published on 15 August 2017

Acene-based organic semiconductors for organic light-emitting diodes and perovskite solar cells

Achieving High Efficiency in Solution-Processed Perovskite Solar Cells Using C60/C70 Mixed Fullerenes

scientific article published on 11 October 2018

Addition to "On the Charge State of Titanium in Titanium Dioxide".

scientific article published on 9 August 2017

Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective

scientific article published on 09 May 2020

Aluminium and magnesium insertion in sulfur-based spinels: a first-principles study.

scientific article published on 13 February 2017

CONUNDrum: A program for orbital-free density functional theory calculations

scientific article published in 2020

Communication: favorable dimensionality scaling of rectangular collocation with adaptable basis functions up to 7 dimensions

scientific article published in August 2013

Comparative computational study of the diffusion of Li, Na, and Mg in silicon including the effect of vibrations

article

Comparative computational study of the energetics of Li, Na, and Mg storage in amorphous and crystalline silicon

Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2.

scientific article published on 11 July 2016

Comparative density functional theory-density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

scientific article published on 16 October 2017

Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: An ab initio study including phonon contributions

scientific article published in November 2015

Comparison of optical absorption spectra of organic molecules and aggregates computed from real frequency dependent polarizability to TD-DFT and the dipole approximation

scientific article published on 01 July 2018

Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit

scientific article published on 7 March 2015

Computing the Anharmonic Vibrational Spectrum of UF6 in 15 Dimensions with an Optimized Basis Set and Rectangular Collocation.

scientific article published on 21 August 2015

Controlled Redox of Lithium-Ion Endohedral Fullerene for Efficient and Stable Metal Electrode-Free Perovskite Solar Cells

scientific article published on 30 September 2019

Controlling Na diffusion by rational design of Si-based layered architectures

article

Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression

scientific article published on 01 August 2020

Defects in crystalline PVDF: a density functional theory-density functional tight binding study

scientific article published on 2 March 2017

Diketopyrrolopyrrole based organic semiconductors with different numbers of thiophene units: symmetry tuning effect on electronic devices

scientific article published in 2018

Effect of nuclear vibrations, temperature, co-adsorbed water, and dye orientation on light absorption, charge injection and recombination conditions in organic dyes on TiO2 ⬇️

scientific article published on January 28, 2013

Effective passivation of TiO2/Si by interlayer SiOx controlled by scanning zone annealing for perovskite/Si tandem solar cell

scientific article published in 2022

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

article

Exploration of the forbidden regions of the Ramachandran plot (ϕ-ψ) with QTAIM.

scientific article published on 25 September 2017

High-Mobility Ambipolar Organic Thin-Film Transistor Processed From a Nonchlorinated Solvent

scientific article published on 5 September 2016

High-Working-Pressure Sputtering of ZnO for Stable and Efficient Perovskite Solar Cells

Hybrid Density Functional Tight Binding (DFTB)─Molecular Mechanics Approach for a Low-Cost Expansion of DFTB Applicability

scientific article published in 2023

Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

scientific article published on 01 May 2018

Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective

scientific article published on 15 January 2020

Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning

scientific article published on 01 December 2018

Lithium Attachment to C60 and Nitrogen- and Boron-Doped C60: A Mechanistic Study

scientific article published on 03 July 2019

Machine Learning Optimization of the Collocation Point Set for Solving the Kohn-Sham Equation

scientific article published on 02 December 2019

Molecular Engineering Strategy for High Efficiency Fullerene-Free Organic Solar Cells Using Conjugated 1,8-Naphthalimide and Fluorenone Building Blocks.

scientific article

Na-rich layered Na2Ti1-xCrxO3-x/2 (x = 0, 0.06): Na-ion battery cathode materials with high capacity and long cycle life

scientific article

Neural Network Potential Energy Surfaces for Small Molecules and Reactions

scientific article published on 06 October 2020

Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

scientific article published on 01 June 2018

Non-invasive improvement of machining by reversible electrochemical doping: A proof of principle with computational modeling on the example of lithiation of TiO2

scientific article published in 2023

Nonparametric Local Pseudopotentials with Machine Learning: A Tin Pseudopotential Built Using Gaussian Process Regression

scientific article published on 18 December 2020

On the Charge State of Titanium in Titanium Dioxide

scientific article

Parameterized Bases for Calculating Vibrational Spectra Directly from ab Initio Data Using Rectangular Collocation.

scientific article

Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state

scientific article

Pyrrolo[3,2-b]pyrrole-1,4-dione (IsoDPP) End Capped with Napthalimide or Phthalimide: Novel Small Molecular Acceptors for Organic Solar Cells

scientific article published on 14 October 2020

Quantifying the Distribution of the Stoichiometric Composition of Anticancer Peptide Lycosin-I on the Lipid Membrane with Single Molecule Spectroscopy

scientific article published on 3 March 2016

Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, Phys. Chem. Chem. Phys., 2019, 22, DOI

scientific article published on 01 March 2020

Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts

scientific article published on 13 September 2019

Solvation-Free Li+ Lewis Acid Enhancing Reaction: Kinetic Study of [5,6]-Li+@PCBM to [6,6]-Li+@PCBM

scientific article published on 01 September 2020

Special Issue "Molecular Engineering for Electrochemical Power Sources".

scientific article published on 12 November 2016

Superexcited state reconstruction of HCl using photoelectron and photoion imaging

scientific article published on 01 January 2004

The effect of ligand substitution and water co-adsorption on the adsorption dynamics and energy level matching of amino-phenyl acid dyes on TiO2

scientific article published on 21 December 2011

Two-photon state selection and angular momentum polarization probed by velocity map imaging: application to H atom photofragment angular distributions from the photodissociation of two-photon state selected HCl and HBr

scientific article published on 01 December 2004

Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: an electronic structure perspective

scientific article

Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation

scientific article published in December 2016

Using neural networks to represent potential surfaces as sums of products.

scientific article published in November 2006

Using rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation

scientific article published on 01 November 2018

Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions

scientific article published on 01 July 2007

List of works by Sergei Manzhos

9-Fluorenone and 9,10-anthraquinone potential fused aromatic building blocks to synthesize electron acceptors for organic solar cells

A Scheme for Ultrasensitive Detection of Molecules with Vibrational Spectroscopy in Combination with Signal Processing

A benzothiadiazole end capped donor-acceptor based small molecule for organic electronics

A comparative computational study of lithium and sodium insertion into van der Waals and covalent tetracyanoethylene (TCNE)-based crystals as promising materials for organic lithium and sodium ion batteries

A comparative computational study of the diffusion of Na and Li atoms in Sn(111) nanosheets

A computational study of lithium interaction with tetracyanoethylene (TCNE) and tetracyaniquinodimethane (TCNQ) molecules

A density functional tight binding study of acetic acid adsorption on crystalline and amorphous surfaces of titania.

A first-principles comparative study of lithium, sodium, and magnesium storage in pure and gallium-doped germanium: Competition between interstitial and substitutional sites

A nested molecule-independent neural network approach for high-quality potential fits

A random-sampling high dimensional model representation neural network for building potential energy surfaces

Ab initio study of Li, Mg and Al insertion into rutile VO2: fast diffusion and enhanced voltages for multivalent batteries.

Acene-based organic semiconductors for organic light-emitting diodes and perovskite solar cells

Achieving High Efficiency in Solution-Processed Perovskite Solar Cells Using C60/C70 Mixed Fullerenes

Addition to "On the Charge State of Titanium in Titanium Dioxide".

Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective

Aluminium and magnesium insertion in sulfur-based spinels: a first-principles study.

CONUNDrum: A program for orbital-free density functional theory calculations

Communication: favorable dimensionality scaling of rectangular collocation with adaptable basis functions up to 7 dimensions

Comparative computational study of the diffusion of Li, Na, and Mg in silicon including the effect of vibrations

Comparative computational study of the energetics of Li, Na, and Mg storage in amorphous and crystalline silicon

Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2.

Comparative density functional theory-density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: An ab initio study including phonon contributions

Comparison of optical absorption spectra of organic molecules and aggregates computed from real frequency dependent polarizability to TD-DFT and the dipole approximation

Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit

Computing the Anharmonic Vibrational Spectrum of UF6 in 15 Dimensions with an Optimized Basis Set and Rectangular Collocation.

Controlled Redox of Lithium-Ion Endohedral Fullerene for Efficient and Stable Metal Electrode-Free Perovskite Solar Cells

Controlling Na diffusion by rational design of Si-based layered architectures

Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression

Defects in crystalline PVDF: a density functional theory-density functional tight binding study

Diketopyrrolopyrrole based organic semiconductors with different numbers of thiophene units: symmetry tuning effect on electronic devices

Effect of nuclear vibrations, temperature, co-adsorbed water, and dye orientation on light absorption, charge injection and recombination conditions in organic dyes on TiO2 ⬇️

Effective passivation of TiO2/Si by interlayer SiOx controlled by scanning zone annealing for perovskite/Si tandem solar cell

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

Exploration of the forbidden regions of the Ramachandran plot (ϕ-ψ) with QTAIM.

High-Mobility Ambipolar Organic Thin-Film Transistor Processed From a Nonchlorinated Solvent

High-Working-Pressure Sputtering of ZnO for Stable and Efficient Perovskite Solar Cells

Hybrid Density Functional Tight Binding (DFTB)─Molecular Mechanics Approach for a Low-Cost Expansion of DFTB Applicability

Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective

Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning

Lithium Attachment to C60 and Nitrogen- and Boron-Doped C60: A Mechanistic Study

Machine Learning Optimization of the Collocation Point Set for Solving the Kohn-Sham Equation

Molecular Engineering Strategy for High Efficiency Fullerene-Free Organic Solar Cells Using Conjugated 1,8-Naphthalimide and Fluorenone Building Blocks.

Na-rich layered Na2Ti1-xCrxO3-x/2 (x = 0, 0.06): Na-ion battery cathode materials with high capacity and long cycle life

Neural Network Potential Energy Surfaces for Small Molecules and Reactions

Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

Non-invasive improvement of machining by reversible electrochemical doping: A proof of principle with computational modeling on the example of lithiation of TiO2

Nonparametric Local Pseudopotentials with Machine Learning: A Tin Pseudopotential Built Using Gaussian Process Regression

On the Charge State of Titanium in Titanium Dioxide

Parameterized Bases for Calculating Vibrational Spectra Directly from ab Initio Data Using Rectangular Collocation.

Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state

Pyrrolo[3,2-b]pyrrole-1,4-dione (IsoDPP) End Capped with Napthalimide or Phthalimide: Novel Small Molecular Acceptors for Organic Solar Cells

Quantifying the Distribution of the Stoichiometric Composition of Anticancer Peptide Lycosin-I on the Lipid Membrane with Single Molecule Spectroscopy

Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, Phys. Chem. Chem. Phys., 2019, 22, DOI

Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts

Solvation-Free Li+ Lewis Acid Enhancing Reaction: Kinetic Study of [5,6]-Li+@PCBM to [6,6]-Li+@PCBM

Special Issue "Molecular Engineering for Electrochemical Power Sources".

Superexcited state reconstruction of HCl using photoelectron and photoion imaging

The effect of ligand substitution and water co-adsorption on the adsorption dynamics and energy level matching of amino-phenyl acid dyes on TiO2

Two-photon state selection and angular momentum polarization probed by velocity map imaging: application to H atom photofragment angular distributions from the photodissociation of two-photon state selected HCl and HBr

Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: an electronic structure perspective

Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation

Using neural networks to represent potential surfaces as sums of products.

Using rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation

Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions