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Charting C-C coupling pathways in electrochemical CO 2 reduction on Cu(111) using embedded correlated wavefunction theory

Proceedings of the National Academy of Sciences - PNAS, 2022-11, Vol.119 (44), p.e2202931119

2022

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Role of electron spin dynamics and coupling network in designing dynamic nuclear polarization

Progress in nuclear magnetic resonance spectroscopy, 2021-10, Vol.126-127, p.1-16

2021

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The superexchange mechanism in crystalline compounds. The case of KMF3 (M = Mn, Fe, Co, Ni) perovskites

Journal of physics. Condensed matter, 2022-02, Vol.34 (7)

2022

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Computation in biological systems as a quantum mechanical simulation

BioSystems, 2022-04, Vol.214, p.104635-104635, Article 104635

2022

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Conformation- and phosphorylation-dependent electron tunnelling across self-assembled monolayers of tau peptides

Journal of colloid and interface science, 2022-01, Vol.606, p.2038-2050

2022

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The Role of Interface Trap States in MoS2-FET Performance: A Full Quantum Mechanical Simulation Study

IEEE transactions on electron devices, 2023-09, Vol.70 (9), p.4913-4920

2023

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Equivalent DG Dimensions Concept for Compact Modeling of Short-Channel and Thin Body GAA MOSFETs Including Quantum Confinement

IEEE transactions on electron devices, 2020-12, Vol.67 (12), p.5381-5387

2020

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Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy

Molecules (Basel, Switzerland), 2014-03, Vol.19 (3), p.2969-2992

2014

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Quantum-mechanical simulations for in vivo MR spectroscopy: Principles and possibilities demonstrated with the program NMRScopeB

Analytical biochemistry, 2017-07, Vol.529, p.79-97

2017

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Absorbing-like boundaries for quantum field theoretical grid simulations

Computer physics communications, 2013-11, Vol.184 (11), p.2412-2418

2013

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Renormalization of myoglobin–ligand binding energetics by quantum many-body effects

Proceedings of the National Academy of Sciences - PNAS, 2014-04, Vol.111 (16), p.5790-5795

2014

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Unraveling the Ion Adsorption Kinetics in Microporous Carbon Electrodes: A Multiscale Quantum-Continuum Simulation and Experimental Approach

ACS applied materials & interfaces, 2021-05, Vol.13 (20), p.23567-23574

2021

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QD floating gate NVRAM using QD channel for faster erasing

Electronics letters, 2018-01, Vol.54 (1), p.36-37

2018

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Piezoelectricity in the proteinogenic amino acid L-leucine: A novel piezoactive bioelectret

IEEE transactions on dielectrics and electrical insulation, 2020-10, Vol.27 (5), p.1465-1468

2020

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DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2

ACS earth and space chemistry, 2021-06, Vol.5 (6), p.1486-1497

2021

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Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods

The journal of physical chemistry letters, 2022-11, Vol.13 (44), p.10282-10290

2022

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Mechanical properties and quantum mechanical simulations of natural rubber composites with cerium complexes under aging conditions

Materials science--Poland, 2024-03, Vol.42 (1), p.158-170

2024

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Ecological spectroscopic methodologies for quantifying co-administered drugs in human plasma by photochemical quantum mechanical simulation

Heliyon, 2024-02, Vol.10 (3), p.e24466-e24466, Article e24466

2024

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Mechanism of Rejuvenation in Aged SBS-Modified Asphalt by Density Functional Theory

Applied sciences, 2024-08, Vol.14 (16), p.7417

2024

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Genetic characterization of the visual pigments of the red-eared turtle (Trachemys scripta elegans) and computational predictions of the spectral sensitivity

Journal of photochemistry and photobiology, 2022-12, Vol.12, p.100141, Article 100141

2022

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The Electron-Hole Bilayer TFET: Dimensionality Effects and Optimization

IEEE transactions on electron devices, 2016-06, Vol.63 (6), p.2603-2609

2016

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Time resolved mechanism of the isotope selectivity in the ultrafast light induced dissociation in N2

The Journal of chemical physics, 2019-09, Vol.151 (11)

2019

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New cellulose based ionic compounds as low-cost sorbents for CO2 capture

Fuel processing technology, 2016-08, Vol.149, p.131-138

2016

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Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil

Theoretical chemistry accounts, 2018, Vol.137 (2), p.1-15, Article 25

2018

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Two dimensional quantum mechanical simulation of low dimensional tunneling devices

Solid-state electronics, 2015-11, Vol.113, p.167-172

2015

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Charting C-C coupling pathways in electrochemical CO 2 reduction on Cu(111) using embedded correlated wavefunction theory

Role of electron spin dynamics and coupling network in designing dynamic nuclear polarization

The superexchange mechanism in crystalline compounds. The case of KMF3 (M = Mn, Fe, Co, Ni) perovskites

Computation in biological systems as a quantum mechanical simulation

Conformation- and phosphorylation-dependent electron tunnelling across self-assembled monolayers of tau peptides

The Role of Interface Trap States in MoS2-FET Performance: A Full Quantum Mechanical Simulation Study

Equivalent DG Dimensions Concept for Compact Modeling of Short-Channel and Thin Body GAA MOSFETs Including Quantum Confinement

Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy

Quantum-mechanical simulations for in vivo MR spectroscopy: Principles and possibilities demonstrated with the program NMRScopeB

Absorbing-like boundaries for quantum field theoretical grid simulations

Renormalization of myoglobin–ligand binding energetics by quantum many-body effects

Unraveling the Ion Adsorption Kinetics in Microporous Carbon Electrodes: A Multiscale Quantum-Continuum Simulation and Experimental Approach

QD floating gate NVRAM using QD channel for faster erasing

Piezoelectricity in the proteinogenic amino acid L-leucine: A novel piezoactive bioelectret

DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2

Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods

Mechanical properties and quantum mechanical simulations of natural rubber composites with cerium complexes under aging conditions

Ecological spectroscopic methodologies for quantifying co-administered drugs in human plasma by photochemical quantum mechanical simulation

Mechanism of Rejuvenation in Aged SBS-Modified Asphalt by Density Functional Theory

Genetic characterization of the visual pigments of the red-eared turtle (Trachemys scripta elegans) and computational predictions of the spectral sensitivity

The Electron-Hole Bilayer TFET: Dimensionality Effects and Optimization

Time resolved mechanism of the isotope selectivity in the ultrafast light induced dissociation in N2

New cellulose based ionic compounds as low-cost sorbents for CO2 capture

Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil

Two dimensional quantum mechanical simulation of low dimensional tunneling devices

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