Ralph Scheicher

Detection and distinction of amino acids and post-translational modifications with gold nanojunctions

Amorim, Rodrigo G.; Lima, Filipe C. D. A.; de Souza, Fabio Arthur Leao; Scopel, Wanderla L. et al.

Ingår i Nanoscale, s. 2498-2505, 2025

• DOI för Detection and distinction of amino acids and post-translational modifications with gold nanojunctions
• Ladda ner fulltext (pdf) av Detection and distinction of amino acids and post-translational modifications with gold nanojunctions

Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing

Scopel, Wanderla L.; de Souza, Fabio A. L.; de Souza, Savio B.; Amorim, Rodrigo G. et al.

Ingår i Nanotechnology, 2025

• DOI för Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing
• Ladda ner fulltext (pdf) av Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing

Influence of hydrogen on the electronic structure in the transition metallic glass V₈₀⁢Zr₂₀

Bylin, Johan; Lindblad, Rebecka; Spode, Lennart; Scheicher, Ralph H. et al.

Ingår i Physical Review B, 2025

• DOI för Influence of hydrogen on the electronic structure in the transition metallic glass V₈₀⁢Zr₂₀
• Ladda ner fulltext (pdf) av Influence of hydrogen on the electronic structure in the transition metallic glass V₈₀⁢Zr₂₀

A high density nanopore 3-triangulene kagome lattice

Priori Spalenza, Pedro Elias; Leão de Souza, Fábio Arthur; Amorim, Rodrigo G.; Scheicher, Ralph H. et al.

Ingår i Nanoscale, s. 9911-9916, 2024

• DOI för A high density nanopore 3-triangulene kagome lattice
• Ladda ner fulltext (pdf) av A high density nanopore 3-triangulene kagome lattice

Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra

Muscas, Giuseppe; Johansson, Robert; George, Sebastian; Ahlberg, Martina et al.

Ingår i Scientific Reports, 2023

• DOI för Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra
• Ladda ner fulltext (pdf) av Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra

Hydrogen-induced volume changes, dipole tensor, and elastic hydrogen-hydrogen interaction in a metallic glass

Bylin, Johan; Malinovskis, Paulius; Devishvili, Anton; Scheicher, Ralph H. et al.

Ingår i Physical Review B, 2022

• DOI för Hydrogen-induced volume changes, dipole tensor, and elastic hydrogen-hydrogen interaction in a metallic glass
• Ladda ner fulltext (pdf) av Hydrogen-induced volume changes, dipole tensor, and elastic hydrogen-hydrogen interaction in a metallic glass

Hydrogen-induced enhancement of thermal stability in VZr(H) metallic glasses

Kaplan, Maciej; Bylin, Johan; Malinovskis, Paulius; Scheicher, Ralph H. et al.

Ingår i Materialia, 2022

• DOI för Hydrogen-induced enhancement of thermal stability in VZr(H) metallic glasses
• Ladda ner fulltext (pdf) av Hydrogen-induced enhancement of thermal stability in VZr(H) metallic glasses

Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study

Cardoch, Sebastian; Timneanu, Nicusor; Caleman, Carl; Scheicher, Ralph H.

Ingår i ACS Nanoscience Au, s. 119-127, 2022

• DOI för Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study
• Ladda ner fulltext (pdf) av Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study

Single-molecule DNA sequencing using two-dimensional Ti2C(OH)(2) MXene nanopores: A first-principles investigation

Prasongkit, Jariyanee; Jungthawan, Sirichok; Amorim, Rodrigo G.; Scheicher, Ralph H.

Ingår i Nano Reseach, s. 9843-9849, 2022

• DOI för Single-molecule DNA sequencing using two-dimensional Ti2C(OH)(2) MXene nanopores: A first-principles investigation
• Ladda ner fulltext (pdf) av Single-molecule DNA sequencing using two-dimensional Ti2C(OH)(2) MXene nanopores: A first-principles investigation

A multiscale approach for electronic transport simulation of carbon nanostructures in aqueous solvent

Martins, Ernane de Freitas; Scheicher, Ralph H.; Rocha, Alexandre Reily; Feliciano, Gustavo Troiano

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 24404-24412, 2022

• DOI för A multiscale approach for electronic transport simulation of carbon nanostructures in aqueous solvent

Threshold switching memristor-based stochastic neurons for probabilistic computing

Wang, Kuan; Hu, Qing; Gao, Bin; Lin, Qi et al.

Ingår i Materials Horizons, s. 619-629, 2021

• DOI för Threshold switching memristor-based stochastic neurons for probabilistic computing

Electrically sensing Hachimoji DNA nucleotides through a hybrid graphene/h-BN nanopore

de Souza, Fabio A. L.; Sivaraman, Ganesh; Fyta, Maria; Scheicher, Ralph H. et al.

Ingår i Nanoscale, s. 18289-18295, 2020

• DOI för Electrically sensing Hachimoji DNA nucleotides through a hybrid graphene/h-BN nanopore
• Ladda ner fulltext (pdf) av Electrically sensing Hachimoji DNA nucleotides through a hybrid graphene/h-BN nanopore

The role of water on the electronic transport in graphene nanogap devices designed for DNA sequencing

Martins, Ernane de Freitas; Amorim, Rodrigo G.; Feliciano, Gustavo Troiano; Scheicher, Ralph H. et al.

Ingår i Carbon, s. 314-319, 2020

• DOI för The role of water on the electronic transport in graphene nanogap devices designed for DNA sequencing

Simulating DNA Chip Design Using All-Electronic Graphene-Based Substrates

Martins, Ernane de Freitas; Feliciano, Gustavo Troiano; Scheicher, Ralph H.; Rocha, Alexandre Reily

Ingår i Molecules, 2019

• DOI för Simulating DNA Chip Design Using All-Electronic Graphene-Based Substrates
• Ladda ner fulltext (pdf) av Simulating DNA Chip Design Using All-Electronic Graphene-Based Substrates

Controlled current confinement in interfaced 2D nanosensor for electrical identification of DNA

de Souza, Fabio A. L.; Amorim, Rodrigo G.; Scopel, Wanderla L.; Scheicher, Ralph H.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 24884-24890, 2019

• DOI för Controlled current confinement in interfaced 2D nanosensor for electrical identification of DNA

Nanochannel-Based Transport in an Interfacial Memristor Can Emulate the Analog Weight Modulation of Synapses

Zhang, Pan; Xia, Min; Zhuge, Fuwei; Zhou, Yue et al.

Ingår i Nano letters (Print), s. 4279-4286, 2019

• DOI för Nanochannel-Based Transport in an Interfacial Memristor Can Emulate the Analog Weight Modulation of Synapses

Controlling the orientation of nucleobases by dipole moment interaction with graphene/h-BN interfaces

Vovusha, Hakkim; Amorim, Rodrigo G.; Scheicher, Ralph H.; Sanyal, Biplab

Ingår i RSC Advances, s. 6527-6531, 2018

• DOI för Controlling the orientation of nucleobases by dipole moment interaction with graphene/h-BN interfaces
• Ladda ner fulltext (pdf) av Controlling the orientation of nucleobases by dipole moment interaction with graphene/h-BN interfaces

Zero-Depth Interfacial Nanopore Capillaries

Arjmandi-Tash, Hadi; Bellunato, Amedeo; Wen, Chenyu; Olsthoorn, Rene C. et al.

Ingår i Advanced Materials, 2018

• DOI för Zero-Depth Interfacial Nanopore Capillaries
• Ladda ner fulltext (pdf) av Zero-Depth Interfacial Nanopore Capillaries

Topological Line Defects Around Graphene Nanopores for DNA Sequencing

Prasongkit, Jariyanee; Martins, Ernane de Freitas; de Souza, Fabio A. L.; Scopel, Wanderla L. et al.

Ingår i The Journal of Physical Chemistry C, s. 7094-7099, 2018

• DOI för Topological Line Defects Around Graphene Nanopores for DNA Sequencing

Topological line defects in graphene for applications in gas sensing

de Souza, Fabio A. L.; Amorim, Rodrigo G.; Prasongkit, Jariyanee; Scopel, Wanderlä L. et al.

Ingår i Carbon, s. 803-808, 2018

• DOI för Topological line defects in graphene for applications in gas sensing

Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

Feliciano, Gustavo T.; Sanz-Navarro, Carlos; Coutinho-Neto, Mauricio Domingues; Ordejon, Pablo et al.

Ingår i Journal of Physical Chemistry B, s. 485-492, 2018

• DOI för Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

Insights into the detection of mutations and epigenetic markers using diamondoid-functionalized sensors

Sivaraman, Ganesh; Amorim, Rodrigo G.; Scheicher, Ralph H.; Fyta, Maria

Ingår i RSC Advances, s. 43064-43072, 2017

• DOI för Insights into the detection of mutations and epigenetic markers using diamondoid-functionalized sensors
• Ladda ner fulltext (pdf) av Insights into the detection of mutations and epigenetic markers using diamondoid-functionalized sensors

The influence of site occupancy on diffusion of hydrogen in vanadium

Mooij, Lennard; Huang, Wen; Droulias, Sotirios A.; Johansson, Robert et al.

Ingår i Physical Review B, 2017

• DOI för The influence of site occupancy on diffusion of hydrogen in vanadium

Electrical detection of nucleotides via nanopores in a hybrid graphene/h-BN sheet

de Souza, Fabio A. L.; Amorim, Rodrigo G.; Scopel, Wanderla L.; Scheicher, Ralph H.

Ingår i Nanoscale, s. 2207-2212, 2017

• DOI för Electrical detection of nucleotides via nanopores in a hybrid graphene/h-BN sheet

On Monolayer Formation of Pyrenebutyric Acid on Graphene

Hinnemo, Malkolm; Zhao, Jie; Ahlberg, Patrik; Hägglund, Carl et al.

Ingår i Langmuir, s. 3588-3593, 2017

• DOI för On Monolayer Formation of Pyrenebutyric Acid on Graphene

Salt-Gradient Approach for Regulating Capture-to-Translocation Dynamics of DNA with Nanochannel Sensors

He, Yuhui; Tsutsui, Makusu; Scheicher, Ralph H.; Miao, Xiang Shui et al.

Ingår i ACS Sensors, s. 807-816, 2016

• DOI för Salt-Gradient Approach for Regulating Capture-to-Translocation Dynamics of DNA with Nanochannel Sensors

Energetic stability, STM fingerprints and electronic transport properties of defects in graphene and silicene

Haldar, Soumyajyoti; Amorim, Rodrigo Garcia; Sanyal, Biplab; Scheicher, Ralph.H et al.

Ingår i RSC Advances, s. 6702-6708, 2016

• DOI för Energetic stability, STM fingerprints and electronic transport properties of defects in graphene and silicene

Boosting DNA Recognition Sensitivity of Graphene Nanogaps through Nitrogen Edge Functionalization

Amorim, Rodrigo G.; Rocha, Alexandre R.; Scheicher, Ralph H.

Ingår i The Journal of Physical Chemistry C, s. 19384-19388, 2016

• DOI för Boosting DNA Recognition Sensitivity of Graphene Nanogaps through Nitrogen Edge Functionalization

Electronic Transport along Hybrid MoS2 Monolayers

Sivaraman, Ganesh; de Souza, Fabio A. L.; Amorim, Rodrigo G.; Scopel, Wanderla L. et al.

Ingår i The Journal of Physical Chemistry C, s. 23389-23396, 2016

• DOI för Electronic Transport along Hybrid MoS2 Monolayers

Diamondoid-functionalized gold nanogaps as sensors for natural, mutated, and epigenetically modified DNA nucleotides

Sivaraman, Ganesh; Amorim, Rodrigo G.; Scheicher, Ralph H.; Fyta, Maria

Ingår i Nanoscale, s. 10105-10112, 2016

• DOI för Diamondoid-functionalized gold nanogaps as sensors for natural, mutated, and epigenetically modified DNA nucleotides

On nanopore DNA sequencing by signal and noise analysis of ionic current

Wen, Chenyu; Zeng, Shuangshuang; Zhang, Zhen; Hjort, Klas et al.

Ingår i Nanotechnology, 2016

• DOI för On nanopore DNA sequencing by signal and noise analysis of ionic current
• Ladda ner fulltext (pdf) av On nanopore DNA sequencing by signal and noise analysis of ionic current

Hydrogenation induced structure and property changes in GdGa

Nedumkandathil, Reji; Kranak, Verina F.; Johansson, Robert; Ångström, Jonas et al.

Ingår i Journal of Solid State Chemistry, s. 184-191, 2016

• DOI för Hydrogenation induced structure and property changes in GdGa

Hydrogenation-Induced Structure and Property Changes in the Rare-Earth Metal Gallide NdGa: Evolution of a [GaH](2-) Polyanion Containing Peierls-like Ga-H Chains

Ångström, Jonas; Johansson, Robert; Sarkar, Tapati; Sorby, Magnus H. et al.

Ingår i Inorganic Chemistry, s. 345-352, 2016

• DOI för Hydrogenation-Induced Structure and Property Changes in the Rare-Earth Metal Gallide NdGa: Evolution of a [GaH](2-) Polyanion Containing Peierls-like Ga-H Chains

Benchmark investigation of diamondoid-functionalized electrodes for nanopore DNA sequencing

Sivaraman, Ganesh; Amorim, Rodrigo G.; Scheicher, Ralph H.; Fyta, Maria

Ingår i Nanotechnology, 2016

• DOI för Benchmark investigation of diamondoid-functionalized electrodes for nanopore DNA sequencing

Nano-structured interface of graphene and h-BN for sensing applications

de Souza, Fabio A. L.; Amorim, Rodrigo G.; Scopel, Wanderla L.; Scheicher, Ralph H.

Ingår i Nanotechnology, 2016

• DOI för Nano-structured interface of graphene and h-BN for sensing applications

Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene

Prasongkit, Jariyanee; Feliciano, Gustavo T.; Rocha, Alexandre R.; He, Yuhui et al.

Ingår i Scientific Reports, 2015

• DOI för Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene
• Ladda ner fulltext (pdf) av Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene

Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations

Johansson, Robert; Ahuja, Rajeev; Eriksson, Olle; Hjörvarsson, Björgvin et al.

Ingår i Scientific Reports, 2015

• DOI för Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
• Ladda ner fulltext (pdf) av Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations

Silicene as a new potential DNA sequencing device

Amorim, Rodrigo G.; Scheicher, Ralph H.

Ingår i Nanotechnology, 2015

• DOI för Silicene as a new potential DNA sequencing device

Highly Sensitive and Selective Gas Detection Based on Silicene

Prasongkit, Jariyanee; Amorim, Rodrigo G.; Chakraborty, Sudip; Ahuja, Rajeev et al.

Ingår i The Journal of Physical Chemistry C, s. 16934-16940, 2015

• DOI för Highly Sensitive and Selective Gas Detection Based on Silicene

Contrasting interedge superexchange interactions of graphene nanoribbons embedded in h-BN and graphane

Kim, Sun-Woo; Kim, Hyun-Jung; Choi, Jin-Ho; Scheicher, Ralph H. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI för Contrasting interedge superexchange interactions of graphene nanoribbons embedded in h-BN and graphane

Capacitive DNA Detection Driven by Electronic Charge Fluctuations in a Graphene Nanopore

Feliciano, Gustavo T.; Sanz-Navarro, Carlos; Coutinho-Neto, Mauricio Domingues; Ordejon, Pablo et al.

Ingår i Physical Review Applied, 2015

• DOI för Capacitive DNA Detection Driven by Electronic Charge Fluctuations in a Graphene Nanopore

Electronic transport in graphene-based heterostructures

Zhong, Xiaoliang; Amorim, Rodrigo; Scheicher, Ralph; Karna, Shashi et al.

Ingår i Abstracts of Papers of the American Chemical Society, 2013

Mechanism of How Salt-Gradient-Induced Charges Affect the Translocation of DNA Molecules through a Nanopore

He, Yuhui; Tsutsui, Makusu; Scheicher, Ralph H.; Fan, Chun et al.

Ingår i Biophysical Journal, s. 776-782, 2013

• DOI för Mechanism of How Salt-Gradient-Induced Charges Affect the Translocation of DNA Molecules through a Nanopore

First-principles investigation of Li ion diffusion in Li2FeSiO4

Araujo, Rafael Barros Neves de; Scheicher, Ralph H.; de Almeida, J. S.; Ferreira da Silva, A. et al.

Ingår i Solid State Ionics, s. 8-14, 2013

• DOI för First-principles investigation of Li ion diffusion in Li2FeSiO4

Theoretical Study of Electronic Transport through DNA Nucleotides in a Double-Functionalized Graphene Nanogap

Prasongkit, Jariyanee; Grigoriev, Anton; Pathak, Biswarup; Ahuja, Rajeev et al.

Ingår i The Journal of Physical Chemistry C, s. 15421-15428, 2013

• DOI för Theoretical Study of Electronic Transport through DNA Nucleotides in a Double-Functionalized Graphene Nanogap

Thermophoretic Manipulation of DNA Translocation through Nanopores

He, Yuhui; Tsutsui, Makusu; Scheicher, Ralph H.; Bai, Fan et al.

Ingår i ACS Nano, s. 538-546, 2013

• DOI för Thermophoretic Manipulation of DNA Translocation through Nanopores

Noncovalent Functionalization with Alkali Metal to Separate Semiconducting from Metallic Carbon Nanotubes: A Theoretical Study

Li, Nannan; Lee, Geunsik; Yang, Jae Won; Kim, Heeyoung et al.

Ingår i The Journal of Physical Chemistry C, s. 4309-4313, 2013

• DOI för Noncovalent Functionalization with Alkali Metal to Separate Semiconducting from Metallic Carbon Nanotubes: A Theoretical Study

Physisorption of DNA Nucleobases on h-BN and Graphene: vdW-Corrected DFT Calculations

Lee, Jun-Ho; Choi, Yun-Ki; Kim, Hyun-Jung; Scheicher, Ralph H. et al.

Ingår i The Journal of Physical Chemistry C, s. 13435-13441, 2013

• DOI för Physisorption of DNA Nucleobases on h-BN and Graphene: vdW-Corrected DFT Calculations

Hydrogen storage properties of the pseudo binary Laves phase (Sc_1-xZr_x)(Co_1-yNi_y)₂ system

Ångström, Jonas; Johansson, Robert; Rude, Line Holdt; Gundlach, Carsten et al.

Ingår i International journal of hydrogen energy, s. 9772-9778, 2013

• DOI för Hydrogen storage properties of the pseudo binary Laves phase (Sc_1-xZr_x)(Co_1-yNi_y)₂ system

Lithium transport investigation in LixFeSiO4: A promising cathode material

Araujo, Rafael B.; Scheicher, Ralph H.; de Almeida, J. S.; Ferreira da Silva, A. et al.

Ingår i Solid State Communications, s. 9-13, 2013

• DOI för Lithium transport investigation in LixFeSiO4: A promising cathode material

Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study

Li, Wen; Miao, Ling; Scheicher, Ralph H.; Xiong, Zhitao et al.

Ingår i Dalton Transactions, s. 4754-4764, 2012

• DOI för Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study

Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate

Qian, Zhao; Hudson, M. Sterlin Leo; Raghubanshi, Himanshu; Scheicher, Ralph H. et al.

Ingår i The Journal of Physical Chemistry C, s. 10861-10866, 2012

• DOI för Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate

Optical properties of Mg-doped VO₂: Absorption measurements and hybrid functional calculations

Hu, Shuanglin; Li, Shuyi; Ahuja, Rajeev; Granqvist, Claes-Göran et al.

Ingår i Applied Physics Letters, s. 201902, 2012

• DOI för Optical properties of Mg-doped VO₂: Absorption measurements and hybrid functional calculations
• Ladda ner fulltext (pdf) av Optical properties of Mg-doped VO₂: Absorption measurements and hybrid functional calculations

DNA sequencing with nanopores from an ab initio perspective

Scheicher, Ralph H.; Grigoriev, Anton; Ahuja, Rajeev

Ingår i Journal of Materials Science, s. 7439-7446, 2012

• DOI för DNA sequencing with nanopores from an ab initio perspective

Double-functionalized nanopore-embedded gold electrodes for rapid DNA sequencing

Pathak, Biswarup; Löfås, Henrik; Prasongkit, Jariyanee; Grigoriev, Anton et al.

Ingår i Applied Physics Letters, 2012

• DOI för Double-functionalized nanopore-embedded gold electrodes for rapid DNA sequencing

Nuclear Quadrupole Interactions in Nuclear Quadrupole Resonance Detection of Energetic and Controlled Materials: Theoretical Study

Pati, Ranjit; Pink, R. H.; Scheicher, Ralph H.; Sahoo, Narayan et al.

Ingår i Applied Magnetic Resonance, s. 591-617, 2012

• DOI för Nuclear Quadrupole Interactions in Nuclear Quadrupole Resonance Detection of Energetic and Controlled Materials: Theoretical Study

Electronic structure and quantum transport properties of trilayers formed from graphene and boron nitride

Zhong, Xiaoliang; Amorim, Rodrigo G.; Scheicher, Ralph H.; Pandey, Ravindra et al.

Ingår i Nanoscale, s. 5490-5498, 2012

• DOI för Electronic structure and quantum transport properties of trilayers formed from graphene and boron nitride

Applications of the Cluster Method for Biological Systems

Scheicher, Ralph H.; Pujari, Minakhi; Lata, K. Ramani; Sahoo, Narayan et al.

Ingår i Nanoclusters, s. 71-150, Elsevier, 2011

• DOI för Applications of the Cluster Method for Biological Systems

Sensitivity of Boron Nitride Nanotubes toward Biomolecules of Different Polarities

Mukhopadhyay, Saikat; Scheicher, Ralph H.; Pandey, Ravindra; Karna, Shashi P.

Ingår i The Journal of Physical Chemistry Letters, s. 2442-2447, 2011

• DOI för Sensitivity of Boron Nitride Nanotubes toward Biomolecules of Different Polarities

Theoretical study of C₆₀ as catalyst for dehydrogenation in LiBH₄

Scheicher, Ralph H.; Li, Sa; Araujo, C Moyses; Blomqvist, Andreas et al.

Ingår i Nanotechnology, 2011

• DOI för Theoretical study of C₆₀ as catalyst for dehydrogenation in LiBH₄

Transverse Conductance of DNA Nucleotides in a Graphene Nanogap from First Principles

Prasongkit, Jariyanee; Grigoriev, Anton; Pathak, Biswarup; Ahuja, Rajeev et al.

Ingår i Nano letters (Print), s. 1941-1945, 2011

• DOI för Transverse Conductance of DNA Nucleotides in a Graphene Nanogap from First Principles

Ab initio study of lithium-doped graphane for hydrogen storage

Hussain, Tanveer; Pathak, Biswarup; Maark, Tuhina Adit; Araujo, Carlos Moyses et al.

Ingår i Europhysics letters, s. 27013, 2011

• DOI för Ab initio study of lithium-doped graphane for hydrogen storage

Hydrogen Binding in Alkali-decorated Iso-reticular Metal Organic Framework-16 based on Zn, Mg, and Ca

Srepusharawoot, Pornjuk; Blomqvist, Andreas; Araújo, Moysés; Scheicher, Ralph et al.

Ingår i International journal of hydrogen energy, s. 555-562, 2011

• DOI för Hydrogen Binding in Alkali-decorated Iso-reticular Metal Organic Framework-16 based on Zn, Mg, and Ca

Enhanced DNA Sequencing Performance Through Edge-Hydrogenation of Graphene Electrodes

He, Yuhui; Scheicher, Ralph H.; Grigoriev, Anton; Ahuja, Rajeev et al.

Ingår i Advanced Functional Materials, s. 2674-2679, 2011

• DOI för Enhanced DNA Sequencing Performance Through Edge-Hydrogenation of Graphene Electrodes

Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen

Kim, Duck Young; Scheicher, Ralph H.; Pickard, Chris J.; Needs, R. J. et al.

Ingår i Physical Review Letters, s. 117002, 2011

• DOI för Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen

Transport properties of nucleotides in a graphene nanogap for DNA sequencing

Prasongkit, Jariyanee; Grigoriev, Anton; Scheicher, Ralph; Ahuja, Rajeev

Ingår i ElecMol’10 5th International Meeting on Molecular Electronics December 6-10, 2010, s. 86-86, 2010

• Ladda ner fulltext (pdf) av Transport properties of nucleotides in a graphene nanogap for DNA sequencing

Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

Li, Wen; Wu, Guotao; Araujo, Moyses; Scheicher, Ralph H et al.

Ingår i Energy & environmental science, s. 1524-1530, 2010

• DOI för Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems

Blomqvist, Andreas; Araujo, Moyses; Scheicher, Ralph Hendrik; Srepusharawoot, Pornjuk et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI för Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems

Understanding from First-Principles Why LiNH₂BH₃ · NH₃BH₃ Shows Improved Dehydrogenation over LiNH₂BH₃ and NH₃BH₃

Li, Wen; Scheicher, Ralph H.; Araujo, C. Moyses; Wu, Guotao et al.

Ingår i The Journal of Physical Chemistry C, s. 19089-19095, 2010

• DOI för Understanding from First-Principles Why LiNH₂BH₃ · NH₃BH₃ Shows Improved Dehydrogenation over LiNH₂BH₃ and NH₃BH₃

Differential conductance as a promising approach for rapid DNA sequencing with nanopore-embedded electrodes

He, Yuhui; Shao, Lubing; Scheicher, Ralph; Grigoriev, Anton et al.

Ingår i Applied Physics Letters, 2010

• DOI för Differential conductance as a promising approach for rapid DNA sequencing with nanopore-embedded electrodes
• Ladda ner fulltext (pdf) av Differential conductance as a promising approach for rapid DNA sequencing with nanopore-embedded electrodes

One-dimensional polymeric carbon structure based on five-membered rings in alkaline earth metal dicarbides BeC₂ and MgC₂

Srepusharawoot, Pornjuk; Blomqvist, Andreas; Araújo, Moysés; Scheicher, Ralph H. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 125439, 2010

• DOI för One-dimensional polymeric carbon structure based on five-membered rings in alkaline earth metal dicarbides BeC₂ and MgC₂

Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterials

Mukhopadhyay, Saikat; Gowtham, S.; Scheicher, Ralph H.; Pandey, Ravindra et al.

Ingår i Nanotechnology, s. 165703, 2010

• DOI för Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterials

General trend for pressurized superconducting hydrogen-dense materials

Kim, Duck Young; Scheicher, Ralph H.; Mao, Ho-Kwang; Kang, Tae W. et al.

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 2793-2796, 2010

• DOI för General trend for pressurized superconducting hydrogen-dense materials

Fast DNA sequencing via transverse differential conductance

He, Yuhui; Scheicher, Ralph; Grigoriev, Anton; Ahuja, Rajeev et al.

s. 313-316, 2010

• DOI för Fast DNA sequencing via transverse differential conductance

DNA sequencing with nanopore-embedded bilayer-graphene nanoelectrodes

He, Yuhui; Scheicher, Ralph; Grigoriev, Anton; Ahuja, Rajeev et al.

Ingår i ICSICT-2010 - 2010 10th IEEE International Conference on Solid-State and Integrated Circuit Technology, Proceedings, s. 1483-1485, 2010

• DOI för DNA sequencing with nanopore-embedded bilayer-graphene nanoelectrodes

Potassium-modified Mg(NH2)2/2 LiH system for hydrogen storage

Wang, Jianhui; Liu, Tao; Wu, Guotao; Li, Wen et al.

Ingår i Angewandte Chemie International Edition, s. 5828-5832, 2009

• DOI för Potassium-modified Mg(NH2)2/2 LiH system for hydrogen storage

Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4

Berseth, Polly A; Harter, Andrew G; Zidan, Ragaiy; Blomqvist, Andreas et al.

Ingår i Nano letters (Print), s. 1501-1505, 2009

• DOI för Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4

Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1

Srepusharawoot, Pornjuk; Scheicher, Ralph H.; Araujo, Moyses; Blomqvist, Andreas et al.

Ingår i The Journal of Physical Chemistry C, s. 8498-8504, 2009

• DOI för Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1

Structural and energetic analysis of the hydrogen storage materials LiNH₂BH₃ and NaNH₂BH₃ from ab initio calculations

Ramzan, Muhammad; Silvearv, F; Blomqvist, A; Scheicher, Ralph H. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 132102, 2009

• DOI för Structural and energetic analysis of the hydrogen storage materials LiNH₂BH₃ and NaNH₂BH₃ from ab initio calculations

Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations

Araujo, Moyses; Blomqvist, Andreas; Scheicher, Ralph H.; Chen, Ping et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 172101, 2009

• DOI för Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations

Predicted High-Temperature Superconducting State in the Hydrogen-Dense Transition-Metal Hydride YH3 at 40 K and 17.7 GPa

Kim, Duck Young; Scheicher, Ralph H.; Ahuja, Rajeev

Ingår i Physical Review Letters, 2009

• DOI för Predicted High-Temperature Superconducting State in the Hydrogen-Dense Transition-Metal Hydride YH3 at 40 K and 17.7 GPa

Stability of ferromagnetic phase in Fe-doped AlH3

Nisar, J; Scheicher, Ralph H.; Peng, X; Ahuja, Rajeev

Ingår i Europhysics letters, s. 67006, 2009

• DOI för Stability of ferromagnetic phase in Fe-doped AlH3

Dynamical stability of the cubic metallic phase of AlH3 at ambient pressure: Density functional calculations

Kim, Duck Young; Scheicher, Ralph H.; Ahuja, Rajeev

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 100102, 2008

• DOI för Dynamical stability of the cubic metallic phase of AlH3 at ambient pressure: Density functional calculations

Crystal structure of the pressure-induced metallic phase of SiH4 from ab initio theory

Kim, Duck Young; Scheicher, Ralph H.; Lebègue, S.; Prasongkit, J. et al.

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 16454-16459, 2008

• DOI för Crystal structure of the pressure-induced metallic phase of SiH4 from ab initio theory

Thermodynamic analysis of hydrogen sorption reactions in Li-Mg-N-H systems

Araújo, C. Moysés; Scheicher, Ralph H.; Ahuja, Rajeev

Ingår i Applied Physics Letters, 2008

• DOI för Thermodynamic analysis of hydrogen sorption reactions in Li-Mg-N-H systems

Cubic metallic phase of aluminum hydride showing improved hydrogen desorption

Scheicher, Ralph H.; Kim, D. Y.; Lebègue, S.; Arnaud, B. et al.

Ingår i Applied Physics Letters, s. 201903, 2008

• DOI för Cubic metallic phase of aluminum hydride showing improved hydrogen desorption

Theoretical investigation of nuclear quadrupole interactions in DNA at first-principles level

Mahato, Dip N.; Dubey, Archana; Pink, R. H.; Scheicher, Ralph H. et al.

Ingår i Hyperfine Interactions, s. 81-86, 2008

• DOI för Theoretical investigation of nuclear quadrupole interactions in DNA at first-principles level

Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure

Lata, K. Ramani; Sahoo, N.; Dubey, Archana; Scheicher, Ralph H. et al.

Ingår i Hyperfine Interactions, s. 75-80, 2008

• DOI för Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure

A comparative investigation of H-2 adsorption strength in Cd- and Zn-based metal organic framework-5

Srepusharawoot, Pornjuk; Araujo, C. Moyses; Blomqvist, Andreas; Scheicher, Ralph H. et al.

Ingår i Journal of Chemical Physics, s. 164104-164104-5, 2008

• DOI för A comparative investigation of H-2 adsorption strength in Cd- and Zn-based metal organic framework-5

Internal vibrations of the Li(NH3)4+ complex analyzed from ab initio, density functional theory, and the classical spring network model

Pinsook, Udomsilp; Scheicher, Ralph H; Ahuja, Rajeev; Hannongbua, Supot

Ingår i Journal of Physical Chemistry A, s. 5323-5326, 2008

• DOI för Internal vibrations of the Li(NH3)4+ complex analyzed from ab initio, density functional theory, and the classical spring network model

Binding strength of sodium ions in cellulose for different water contents

Deshpande, M D; Scheicher, Ralph H; Ahuja, Rajeev; Pandey, Ravindra

Ingår i Journal of Physical Chemistry B, s. 8985-8989, 2008

• DOI för Binding strength of sodium ions in cellulose for different water contents

First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

Gowtham, S.; Scheicher, Ralph H.; Pandey, Ravindra; Karna, Shashi P. et al.

Ingår i Nanotechnology, s. 125701, 2008

• DOI för First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

Functionalized Nanopore-Embedded Electrodes for Rapid DNA Sequencing

He, Haiying; Scheicher, Ralph H.; Pandey, Ravindra; Rocha, Alexandre Reily et al.

Ingår i The Journal of Physical Chemistry C, s. 3456-3459, 2008

• DOI för Functionalized Nanopore-Embedded Electrodes for Rapid DNA Sequencing

On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2

Araújo, C. Moysés; Scheicher, Ralph H.; Jena, Puru; Ahuja, Rajeev

Ingår i Applied Physics Letters, 2007

• DOI för On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2

First-principles study of location of Er3+ ion-relationship to understanding of hyperfine interactions in the optoelectronic erbium-silicon system

Jeong, Junho; Byahut, Sitaram; Pink, R. H.; Scheicher, Ralph H. et al.

Ingår i Hyperfine Interactions, s. 51-56, 2007

• DOI för First-principles study of location of Er3+ ion-relationship to understanding of hyperfine interactions in the optoelectronic erbium-silicon system

First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules

Mahato, Dip N.; Pink, R. H.; Badu, S. R.; Scheicher, Ralph H. et al.

Ingår i Hyperfine Interactions, s. 15-20, 2007

• DOI för First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules

Theory of electronic structure and nuclear quadrupole interactions in the BF3-NH3 complex and methyl derivatives

Pink, R. H.; Dubey, Archana; Mahato, Dip N.; Badu, S. R. et al.

Ingår i Hyperfine Interactions, s. 39-44, 2007

• DOI för Theory of electronic structure and nuclear quadrupole interactions in the BF3-NH3 complex and methyl derivatives

Understanding of nuclear quadrupole interactions of Cl-35, Br-79 and I-129 and binding energies of solid halogens at first-principles level

Aryal, M. M.; Mishra, D. R.; Paudyal, D. D.; Byahut, S. et al.

Ingår i Hyperfine Interactions, s. 51-57, 2007

• DOI för Understanding of nuclear quadrupole interactions of Cl-35, Br-79 and I-129 and binding energies of solid halogens at first-principles level

Nuclear quadrupole interactions and electronic structure of BF3 center dot H2O complex

Dubey, Archana; Saha, H. P.; Pink, R. H.; Badu, S. R. et al.

Ingår i Hyperfine Interactions, s. 45-50, 2007

• DOI för Nuclear quadrupole interactions and electronic structure of BF3 center dot H2O complex

Physisorption of nucleobases on graphene: Density-functional calculations

Gowtham, S.; Scheicher, Ralph H.; Ahuja, Rajeev; Pandey, Ravindra et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2007

• DOI för Physisorption of nucleobases on graphene: Density-functional calculations

A comparative investigation of H2 interaction in Cd- and Zn-based Metal Organic Framework-5

Srepusharawoot, Pornjuk; Araújo, C. Moysés; Blomqvist, Andreas; Scheicher, Ralph H. et al.

Structural transition in lithium imide triggered by melting of cation sublattice

Araújo, C. Moysés; Blomqvist, Andreas; Scheicher, Ralph H.; Ahuja, Rajeev

Ingår i Phys. Rev. Lett.

High-Temperature Superconductivity in the Hydrogen-Dense Transition Metal Hydride YH3

Kim, Duck Young; Scheicher, Ralph H.; Ahuja, Rajeev

Li⁺ and H⁺ Diffusions in Lithium Amide and Hydride: A first-principles study

Srepusharawoot, Pornjuk; Araújo, Moysés; Scheicher, Ralph; Ahuja, Rajeev

Hydrogen Absorption in Rare-Earth-Gallide Zintl-Phases LnGa (Ln=Nd, Gd)

Ångström, Jonas; Johansson, Robert; Balmes, Olivier; Sørby, Magnus H. et al.

Structural characterization of amorphous Fe_(1-x)Zr_x

Johansson, Robert; Muscas, Giuseppe; George, Sebastian; Ahlberg, Martina et al.

Effect of tetragonal distortion on the diffusion of hydrogen in vanadium studied with ab initio molecular dynamics

Johansson, Robert; Pálsson, Gunnar K.; Ahuja, Rajeev; Eriksson, Olle et al.

Structural characterization of amorphous Fe_(1-x)Zr_x

Muscas, Giuseppe; Johansson, Robert; George, Sebastian; Ahlberg, Martina et al.

Detection and distinction of amino acids and post-translational modifications with gold nanojunctions

Amorim, Rodrigo G.; Lima, Filipe C. D. A.; de Souza, Fabio Arthur Leao; Scopel, Wanderla L. et al.

Ingår i Nanoscale, s. 2498-2505, 2025

• DOI för Detection and distinction of amino acids and post-translational modifications with gold nanojunctions
• Ladda ner fulltext (pdf) av Detection and distinction of amino acids and post-translational modifications with gold nanojunctions

Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing

Scopel, Wanderla L.; de Souza, Fabio A. L.; de Souza, Savio B.; Amorim, Rodrigo G. et al.

Ingår i Nanotechnology, 2025

• DOI för Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing
• Ladda ner fulltext (pdf) av Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing

Influence of hydrogen on the electronic structure in the transition metallic glass V₈₀⁢Zr₂₀

Bylin, Johan; Lindblad, Rebecka; Spode, Lennart; Scheicher, Ralph H. et al.

Ingår i Physical Review B, 2025

• DOI för Influence of hydrogen on the electronic structure in the transition metallic glass V₈₀⁢Zr₂₀
• Ladda ner fulltext (pdf) av Influence of hydrogen on the electronic structure in the transition metallic glass V₈₀⁢Zr₂₀

A high density nanopore 3-triangulene kagome lattice

Priori Spalenza, Pedro Elias; Leão de Souza, Fábio Arthur; Amorim, Rodrigo G.; Scheicher, Ralph H. et al.

Ingår i Nanoscale, s. 9911-9916, 2024

• DOI för A high density nanopore 3-triangulene kagome lattice
• Ladda ner fulltext (pdf) av A high density nanopore 3-triangulene kagome lattice

Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra

Muscas, Giuseppe; Johansson, Robert; George, Sebastian; Ahlberg, Martina et al.

Ingår i Scientific Reports, 2023

• DOI för Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra
• Ladda ner fulltext (pdf) av Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra

Detection and distinction of amino acids and post-translational modifications with gold nanojunctions

Amorim, Rodrigo G.; Lima, Filipe C. D. A.; de Souza, Fabio Arthur Leao; Scopel, Wanderla L. et al.

Ingår i Nanoscale, s. 2498-2505, 2025

• DOI för Detection and distinction of amino acids and post-translational modifications with gold nanojunctions
• Ladda ner fulltext (pdf) av Detection and distinction of amino acids and post-translational modifications with gold nanojunctions

Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing

Scopel, Wanderla L.; de Souza, Fabio A. L.; de Souza, Savio B.; Amorim, Rodrigo G. et al.

Ingår i Nanotechnology, 2025

• DOI för Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing
• Ladda ner fulltext (pdf) av Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing

Influence of hydrogen on the electronic structure in the transition metallic glass V₈₀⁢Zr₂₀

Bylin, Johan; Lindblad, Rebecka; Spode, Lennart; Scheicher, Ralph H. et al.

Ingår i Physical Review B, 2025

• DOI för Influence of hydrogen on the electronic structure in the transition metallic glass V₈₀⁢Zr₂₀
• Ladda ner fulltext (pdf) av Influence of hydrogen on the electronic structure in the transition metallic glass V₈₀⁢Zr₂₀

A high density nanopore 3-triangulene kagome lattice

Priori Spalenza, Pedro Elias; Leão de Souza, Fábio Arthur; Amorim, Rodrigo G.; Scheicher, Ralph H. et al.

Ingår i Nanoscale, s. 9911-9916, 2024

• DOI för A high density nanopore 3-triangulene kagome lattice
• Ladda ner fulltext (pdf) av A high density nanopore 3-triangulene kagome lattice

Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra

Muscas, Giuseppe; Johansson, Robert; George, Sebastian; Ahlberg, Martina et al.

Ingår i Scientific Reports, 2023

• DOI för Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra
• Ladda ner fulltext (pdf) av Unveiling the local structure of the amorphous metal Fe_(1−x)Zr_x combining first-principles-based simulations and modelling of EXAFS spectra

Hydrogen-induced volume changes, dipole tensor, and elastic hydrogen-hydrogen interaction in a metallic glass

Bylin, Johan; Malinovskis, Paulius; Devishvili, Anton; Scheicher, Ralph H. et al.

Ingår i Physical Review B, 2022

• DOI för Hydrogen-induced volume changes, dipole tensor, and elastic hydrogen-hydrogen interaction in a metallic glass
• Ladda ner fulltext (pdf) av Hydrogen-induced volume changes, dipole tensor, and elastic hydrogen-hydrogen interaction in a metallic glass

Hydrogen-induced enhancement of thermal stability in VZr(H) metallic glasses

Kaplan, Maciej; Bylin, Johan; Malinovskis, Paulius; Scheicher, Ralph H. et al.

Ingår i Materialia, 2022

• DOI för Hydrogen-induced enhancement of thermal stability in VZr(H) metallic glasses
• Ladda ner fulltext (pdf) av Hydrogen-induced enhancement of thermal stability in VZr(H) metallic glasses

Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study

Cardoch, Sebastian; Timneanu, Nicusor; Caleman, Carl; Scheicher, Ralph H.

Ingår i ACS Nanoscience Au, s. 119-127, 2022

• DOI för Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study
• Ladda ner fulltext (pdf) av Distinguishing between Similar Miniproteins with Single-Molecule Nanopore Sensing: A Computational Study

Single-molecule DNA sequencing using two-dimensional Ti2C(OH)(2) MXene nanopores: A first-principles investigation

Prasongkit, Jariyanee; Jungthawan, Sirichok; Amorim, Rodrigo G.; Scheicher, Ralph H.

Ingår i Nano Reseach, s. 9843-9849, 2022

• DOI för Single-molecule DNA sequencing using two-dimensional Ti2C(OH)(2) MXene nanopores: A first-principles investigation
• Ladda ner fulltext (pdf) av Single-molecule DNA sequencing using two-dimensional Ti2C(OH)(2) MXene nanopores: A first-principles investigation

A multiscale approach for electronic transport simulation of carbon nanostructures in aqueous solvent

Martins, Ernane de Freitas; Scheicher, Ralph H.; Rocha, Alexandre Reily; Feliciano, Gustavo Troiano

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 24404-24412, 2022

• DOI för A multiscale approach for electronic transport simulation of carbon nanostructures in aqueous solvent

Threshold switching memristor-based stochastic neurons for probabilistic computing

Wang, Kuan; Hu, Qing; Gao, Bin; Lin, Qi et al.

Ingår i Materials Horizons, s. 619-629, 2021

• DOI för Threshold switching memristor-based stochastic neurons for probabilistic computing

Electrically sensing Hachimoji DNA nucleotides through a hybrid graphene/h-BN nanopore

de Souza, Fabio A. L.; Sivaraman, Ganesh; Fyta, Maria; Scheicher, Ralph H. et al.

Ingår i Nanoscale, s. 18289-18295, 2020

• DOI för Electrically sensing Hachimoji DNA nucleotides through a hybrid graphene/h-BN nanopore
• Ladda ner fulltext (pdf) av Electrically sensing Hachimoji DNA nucleotides through a hybrid graphene/h-BN nanopore

The role of water on the electronic transport in graphene nanogap devices designed for DNA sequencing

Martins, Ernane de Freitas; Amorim, Rodrigo G.; Feliciano, Gustavo Troiano; Scheicher, Ralph H. et al.

Ingår i Carbon, s. 314-319, 2020

• DOI för The role of water on the electronic transport in graphene nanogap devices designed for DNA sequencing

Simulating DNA Chip Design Using All-Electronic Graphene-Based Substrates

Martins, Ernane de Freitas; Feliciano, Gustavo Troiano; Scheicher, Ralph H.; Rocha, Alexandre Reily

Ingår i Molecules, 2019

• DOI för Simulating DNA Chip Design Using All-Electronic Graphene-Based Substrates
• Ladda ner fulltext (pdf) av Simulating DNA Chip Design Using All-Electronic Graphene-Based Substrates

Controlled current confinement in interfaced 2D nanosensor for electrical identification of DNA

de Souza, Fabio A. L.; Amorim, Rodrigo G.; Scopel, Wanderla L.; Scheicher, Ralph H.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 24884-24890, 2019

• DOI för Controlled current confinement in interfaced 2D nanosensor for electrical identification of DNA

Nanochannel-Based Transport in an Interfacial Memristor Can Emulate the Analog Weight Modulation of Synapses

Zhang, Pan; Xia, Min; Zhuge, Fuwei; Zhou, Yue et al.

Ingår i Nano letters (Print), s. 4279-4286, 2019

• DOI för Nanochannel-Based Transport in an Interfacial Memristor Can Emulate the Analog Weight Modulation of Synapses

Controlling the orientation of nucleobases by dipole moment interaction with graphene/h-BN interfaces

Vovusha, Hakkim; Amorim, Rodrigo G.; Scheicher, Ralph H.; Sanyal, Biplab

Ingår i RSC Advances, s. 6527-6531, 2018

• DOI för Controlling the orientation of nucleobases by dipole moment interaction with graphene/h-BN interfaces
• Ladda ner fulltext (pdf) av Controlling the orientation of nucleobases by dipole moment interaction with graphene/h-BN interfaces

Zero-Depth Interfacial Nanopore Capillaries

Arjmandi-Tash, Hadi; Bellunato, Amedeo; Wen, Chenyu; Olsthoorn, Rene C. et al.

Ingår i Advanced Materials, 2018

• DOI för Zero-Depth Interfacial Nanopore Capillaries
• Ladda ner fulltext (pdf) av Zero-Depth Interfacial Nanopore Capillaries

Topological Line Defects Around Graphene Nanopores for DNA Sequencing

Prasongkit, Jariyanee; Martins, Ernane de Freitas; de Souza, Fabio A. L.; Scopel, Wanderla L. et al.

Ingår i The Journal of Physical Chemistry C, s. 7094-7099, 2018

• DOI för Topological Line Defects Around Graphene Nanopores for DNA Sequencing

Topological line defects in graphene for applications in gas sensing

de Souza, Fabio A. L.; Amorim, Rodrigo G.; Prasongkit, Jariyanee; Scopel, Wanderlä L. et al.

Ingår i Carbon, s. 803-808, 2018

• DOI för Topological line defects in graphene for applications in gas sensing

Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

Feliciano, Gustavo T.; Sanz-Navarro, Carlos; Coutinho-Neto, Mauricio Domingues; Ordejon, Pablo et al.

Ingår i Journal of Physical Chemistry B, s. 485-492, 2018

• DOI för Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

Insights into the detection of mutations and epigenetic markers using diamondoid-functionalized sensors

Sivaraman, Ganesh; Amorim, Rodrigo G.; Scheicher, Ralph H.; Fyta, Maria

Ingår i RSC Advances, s. 43064-43072, 2017

• DOI för Insights into the detection of mutations and epigenetic markers using diamondoid-functionalized sensors
• Ladda ner fulltext (pdf) av Insights into the detection of mutations and epigenetic markers using diamondoid-functionalized sensors

Electrical detection of nucleotides via nanopores in a hybrid graphene/h-BN sheet

de Souza, Fabio A. L.; Amorim, Rodrigo G.; Scopel, Wanderla L.; Scheicher, Ralph H.

Ingår i Nanoscale, s. 2207-2212, 2017

• DOI för Electrical detection of nucleotides via nanopores in a hybrid graphene/h-BN sheet

On Monolayer Formation of Pyrenebutyric Acid on Graphene

Hinnemo, Malkolm; Zhao, Jie; Ahlberg, Patrik; Hägglund, Carl et al.

Ingår i Langmuir, s. 3588-3593, 2017

• DOI för On Monolayer Formation of Pyrenebutyric Acid on Graphene

Salt-Gradient Approach for Regulating Capture-to-Translocation Dynamics of DNA with Nanochannel Sensors

He, Yuhui; Tsutsui, Makusu; Scheicher, Ralph H.; Miao, Xiang Shui et al.

Ingår i ACS Sensors, s. 807-816, 2016

• DOI för Salt-Gradient Approach for Regulating Capture-to-Translocation Dynamics of DNA with Nanochannel Sensors

Energetic stability, STM fingerprints and electronic transport properties of defects in graphene and silicene

Haldar, Soumyajyoti; Amorim, Rodrigo Garcia; Sanyal, Biplab; Scheicher, Ralph.H et al.

Ingår i RSC Advances, s. 6702-6708, 2016

• DOI för Energetic stability, STM fingerprints and electronic transport properties of defects in graphene and silicene

Boosting DNA Recognition Sensitivity of Graphene Nanogaps through Nitrogen Edge Functionalization

Amorim, Rodrigo G.; Rocha, Alexandre R.; Scheicher, Ralph H.

Ingår i The Journal of Physical Chemistry C, s. 19384-19388, 2016

• DOI för Boosting DNA Recognition Sensitivity of Graphene Nanogaps through Nitrogen Edge Functionalization

Electronic Transport along Hybrid MoS2 Monolayers

Sivaraman, Ganesh; de Souza, Fabio A. L.; Amorim, Rodrigo G.; Scopel, Wanderla L. et al.

Ingår i The Journal of Physical Chemistry C, s. 23389-23396, 2016

• DOI för Electronic Transport along Hybrid MoS2 Monolayers

Diamondoid-functionalized gold nanogaps as sensors for natural, mutated, and epigenetically modified DNA nucleotides

Sivaraman, Ganesh; Amorim, Rodrigo G.; Scheicher, Ralph H.; Fyta, Maria

Ingår i Nanoscale, s. 10105-10112, 2016

• DOI för Diamondoid-functionalized gold nanogaps as sensors for natural, mutated, and epigenetically modified DNA nucleotides

On nanopore DNA sequencing by signal and noise analysis of ionic current

Wen, Chenyu; Zeng, Shuangshuang; Zhang, Zhen; Hjort, Klas et al.

Ingår i Nanotechnology, 2016

• DOI för On nanopore DNA sequencing by signal and noise analysis of ionic current
• Ladda ner fulltext (pdf) av On nanopore DNA sequencing by signal and noise analysis of ionic current

Hydrogenation induced structure and property changes in GdGa

Nedumkandathil, Reji; Kranak, Verina F.; Johansson, Robert; Ångström, Jonas et al.

Ingår i Journal of Solid State Chemistry, s. 184-191, 2016

• DOI för Hydrogenation induced structure and property changes in GdGa

Hydrogenation-Induced Structure and Property Changes in the Rare-Earth Metal Gallide NdGa: Evolution of a [GaH](2-) Polyanion Containing Peierls-like Ga-H Chains

Ångström, Jonas; Johansson, Robert; Sarkar, Tapati; Sorby, Magnus H. et al.

Ingår i Inorganic Chemistry, s. 345-352, 2016

• DOI för Hydrogenation-Induced Structure and Property Changes in the Rare-Earth Metal Gallide NdGa: Evolution of a [GaH](2-) Polyanion Containing Peierls-like Ga-H Chains

Benchmark investigation of diamondoid-functionalized electrodes for nanopore DNA sequencing

Sivaraman, Ganesh; Amorim, Rodrigo G.; Scheicher, Ralph H.; Fyta, Maria

Ingår i Nanotechnology, 2016

• DOI för Benchmark investigation of diamondoid-functionalized electrodes for nanopore DNA sequencing

Nano-structured interface of graphene and h-BN for sensing applications

de Souza, Fabio A. L.; Amorim, Rodrigo G.; Scopel, Wanderla L.; Scheicher, Ralph H.

Ingår i Nanotechnology, 2016

• DOI för Nano-structured interface of graphene and h-BN for sensing applications

Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene

Prasongkit, Jariyanee; Feliciano, Gustavo T.; Rocha, Alexandre R.; He, Yuhui et al.

Ingår i Scientific Reports, 2015

• DOI för Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene
• Ladda ner fulltext (pdf) av Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene

Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations

Johansson, Robert; Ahuja, Rajeev; Eriksson, Olle; Hjörvarsson, Björgvin et al.

Ingår i Scientific Reports, 2015

• DOI för Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
• Ladda ner fulltext (pdf) av Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations

Silicene as a new potential DNA sequencing device

Amorim, Rodrigo G.; Scheicher, Ralph H.

Ingår i Nanotechnology, 2015

• DOI för Silicene as a new potential DNA sequencing device

Highly Sensitive and Selective Gas Detection Based on Silicene

Prasongkit, Jariyanee; Amorim, Rodrigo G.; Chakraborty, Sudip; Ahuja, Rajeev et al.

Ingår i The Journal of Physical Chemistry C, s. 16934-16940, 2015

• DOI för Highly Sensitive and Selective Gas Detection Based on Silicene

Contrasting interedge superexchange interactions of graphene nanoribbons embedded in h-BN and graphane

Kim, Sun-Woo; Kim, Hyun-Jung; Choi, Jin-Ho; Scheicher, Ralph H. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2015

• DOI för Contrasting interedge superexchange interactions of graphene nanoribbons embedded in h-BN and graphane

Capacitive DNA Detection Driven by Electronic Charge Fluctuations in a Graphene Nanopore

Feliciano, Gustavo T.; Sanz-Navarro, Carlos; Coutinho-Neto, Mauricio Domingues; Ordejon, Pablo et al.

Ingår i Physical Review Applied, 2015

• DOI för Capacitive DNA Detection Driven by Electronic Charge Fluctuations in a Graphene Nanopore

Electronic transport in graphene-based heterostructures

Zhong, Xiaoliang; Amorim, Rodrigo; Scheicher, Ralph; Karna, Shashi et al.

Ingår i Abstracts of Papers of the American Chemical Society, 2013

Mechanism of How Salt-Gradient-Induced Charges Affect the Translocation of DNA Molecules through a Nanopore

He, Yuhui; Tsutsui, Makusu; Scheicher, Ralph H.; Fan, Chun et al.

Ingår i Biophysical Journal, s. 776-782, 2013

• DOI för Mechanism of How Salt-Gradient-Induced Charges Affect the Translocation of DNA Molecules through a Nanopore

First-principles investigation of Li ion diffusion in Li2FeSiO4

Araujo, Rafael Barros Neves de; Scheicher, Ralph H.; de Almeida, J. S.; Ferreira da Silva, A. et al.

Ingår i Solid State Ionics, s. 8-14, 2013

• DOI för First-principles investigation of Li ion diffusion in Li2FeSiO4

Theoretical Study of Electronic Transport through DNA Nucleotides in a Double-Functionalized Graphene Nanogap

Prasongkit, Jariyanee; Grigoriev, Anton; Pathak, Biswarup; Ahuja, Rajeev et al.

Ingår i The Journal of Physical Chemistry C, s. 15421-15428, 2013

• DOI för Theoretical Study of Electronic Transport through DNA Nucleotides in a Double-Functionalized Graphene Nanogap

Thermophoretic Manipulation of DNA Translocation through Nanopores

He, Yuhui; Tsutsui, Makusu; Scheicher, Ralph H.; Bai, Fan et al.

Ingår i ACS Nano, s. 538-546, 2013

• DOI för Thermophoretic Manipulation of DNA Translocation through Nanopores

Noncovalent Functionalization with Alkali Metal to Separate Semiconducting from Metallic Carbon Nanotubes: A Theoretical Study

Li, Nannan; Lee, Geunsik; Yang, Jae Won; Kim, Heeyoung et al.

Ingår i The Journal of Physical Chemistry C, s. 4309-4313, 2013

• DOI för Noncovalent Functionalization with Alkali Metal to Separate Semiconducting from Metallic Carbon Nanotubes: A Theoretical Study

Physisorption of DNA Nucleobases on h-BN and Graphene: vdW-Corrected DFT Calculations

Lee, Jun-Ho; Choi, Yun-Ki; Kim, Hyun-Jung; Scheicher, Ralph H. et al.

Ingår i The Journal of Physical Chemistry C, s. 13435-13441, 2013

• DOI för Physisorption of DNA Nucleobases on h-BN and Graphene: vdW-Corrected DFT Calculations

Hydrogen storage properties of the pseudo binary Laves phase (Sc_1-xZr_x)(Co_1-yNi_y)₂ system

Ångström, Jonas; Johansson, Robert; Rude, Line Holdt; Gundlach, Carsten et al.

Ingår i International journal of hydrogen energy, s. 9772-9778, 2013

• DOI för Hydrogen storage properties of the pseudo binary Laves phase (Sc_1-xZr_x)(Co_1-yNi_y)₂ system

Lithium transport investigation in LixFeSiO4: A promising cathode material

Araujo, Rafael B.; Scheicher, Ralph H.; de Almeida, J. S.; Ferreira da Silva, A. et al.

Ingår i Solid State Communications, s. 9-13, 2013

• DOI för Lithium transport investigation in LixFeSiO4: A promising cathode material

Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study

Li, Wen; Miao, Ling; Scheicher, Ralph H.; Xiong, Zhitao et al.

Ingår i Dalton Transactions, s. 4754-4764, 2012

• DOI för Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study

Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate

Qian, Zhao; Hudson, M. Sterlin Leo; Raghubanshi, Himanshu; Scheicher, Ralph H. et al.

Ingår i The Journal of Physical Chemistry C, s. 10861-10866, 2012

• DOI för Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate

Optical properties of Mg-doped VO₂: Absorption measurements and hybrid functional calculations

Hu, Shuanglin; Li, Shuyi; Ahuja, Rajeev; Granqvist, Claes-Göran et al.

Ingår i Applied Physics Letters, s. 201902, 2012

• DOI för Optical properties of Mg-doped VO₂: Absorption measurements and hybrid functional calculations
• Ladda ner fulltext (pdf) av Optical properties of Mg-doped VO₂: Absorption measurements and hybrid functional calculations

Double-functionalized nanopore-embedded gold electrodes for rapid DNA sequencing

Pathak, Biswarup; Löfås, Henrik; Prasongkit, Jariyanee; Grigoriev, Anton et al.

Ingår i Applied Physics Letters, 2012

• DOI för Double-functionalized nanopore-embedded gold electrodes for rapid DNA sequencing

Nuclear Quadrupole Interactions in Nuclear Quadrupole Resonance Detection of Energetic and Controlled Materials: Theoretical Study

Pati, Ranjit; Pink, R. H.; Scheicher, Ralph H.; Sahoo, Narayan et al.

Ingår i Applied Magnetic Resonance, s. 591-617, 2012

• DOI för Nuclear Quadrupole Interactions in Nuclear Quadrupole Resonance Detection of Energetic and Controlled Materials: Theoretical Study

Electronic structure and quantum transport properties of trilayers formed from graphene and boron nitride

Zhong, Xiaoliang; Amorim, Rodrigo G.; Scheicher, Ralph H.; Pandey, Ravindra et al.

Ingår i Nanoscale, s. 5490-5498, 2012

• DOI för Electronic structure and quantum transport properties of trilayers formed from graphene and boron nitride

Sensitivity of Boron Nitride Nanotubes toward Biomolecules of Different Polarities

Mukhopadhyay, Saikat; Scheicher, Ralph H.; Pandey, Ravindra; Karna, Shashi P.

Ingår i The Journal of Physical Chemistry Letters, s. 2442-2447, 2011

• DOI för Sensitivity of Boron Nitride Nanotubes toward Biomolecules of Different Polarities

Theoretical study of C₆₀ as catalyst for dehydrogenation in LiBH₄

Scheicher, Ralph H.; Li, Sa; Araujo, C Moyses; Blomqvist, Andreas et al.

Ingår i Nanotechnology, 2011

• DOI för Theoretical study of C₆₀ as catalyst for dehydrogenation in LiBH₄

Transverse Conductance of DNA Nucleotides in a Graphene Nanogap from First Principles

Prasongkit, Jariyanee; Grigoriev, Anton; Pathak, Biswarup; Ahuja, Rajeev et al.

Ingår i Nano letters (Print), s. 1941-1945, 2011

• DOI för Transverse Conductance of DNA Nucleotides in a Graphene Nanogap from First Principles

Ab initio study of lithium-doped graphane for hydrogen storage

Hussain, Tanveer; Pathak, Biswarup; Maark, Tuhina Adit; Araujo, Carlos Moyses et al.

Ingår i Europhysics letters, s. 27013, 2011

• DOI för Ab initio study of lithium-doped graphane for hydrogen storage

Hydrogen Binding in Alkali-decorated Iso-reticular Metal Organic Framework-16 based on Zn, Mg, and Ca

Srepusharawoot, Pornjuk; Blomqvist, Andreas; Araújo, Moysés; Scheicher, Ralph et al.

Ingår i International journal of hydrogen energy, s. 555-562, 2011

• DOI för Hydrogen Binding in Alkali-decorated Iso-reticular Metal Organic Framework-16 based on Zn, Mg, and Ca

Enhanced DNA Sequencing Performance Through Edge-Hydrogenation of Graphene Electrodes

He, Yuhui; Scheicher, Ralph H.; Grigoriev, Anton; Ahuja, Rajeev et al.

Ingår i Advanced Functional Materials, s. 2674-2679, 2011

• DOI för Enhanced DNA Sequencing Performance Through Edge-Hydrogenation of Graphene Electrodes

Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen

Kim, Duck Young; Scheicher, Ralph H.; Pickard, Chris J.; Needs, R. J. et al.

Ingår i Physical Review Letters, s. 117002, 2011

• DOI för Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen

Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

Li, Wen; Wu, Guotao; Araujo, Moyses; Scheicher, Ralph H et al.

Ingår i Energy & environmental science, s. 1524-1530, 2010

• DOI för Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems

Blomqvist, Andreas; Araujo, Moyses; Scheicher, Ralph Hendrik; Srepusharawoot, Pornjuk et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2010

• DOI för Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems

Understanding from First-Principles Why LiNH₂BH₃ · NH₃BH₃ Shows Improved Dehydrogenation over LiNH₂BH₃ and NH₃BH₃

Li, Wen; Scheicher, Ralph H.; Araujo, C. Moyses; Wu, Guotao et al.

Ingår i The Journal of Physical Chemistry C, s. 19089-19095, 2010

• DOI för Understanding from First-Principles Why LiNH₂BH₃ · NH₃BH₃ Shows Improved Dehydrogenation over LiNH₂BH₃ and NH₃BH₃

Differential conductance as a promising approach for rapid DNA sequencing with nanopore-embedded electrodes

He, Yuhui; Shao, Lubing; Scheicher, Ralph; Grigoriev, Anton et al.

Ingår i Applied Physics Letters, 2010

• DOI för Differential conductance as a promising approach for rapid DNA sequencing with nanopore-embedded electrodes
• Ladda ner fulltext (pdf) av Differential conductance as a promising approach for rapid DNA sequencing with nanopore-embedded electrodes

One-dimensional polymeric carbon structure based on five-membered rings in alkaline earth metal dicarbides BeC₂ and MgC₂

Srepusharawoot, Pornjuk; Blomqvist, Andreas; Araújo, Moysés; Scheicher, Ralph H. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 125439, 2010

• DOI för One-dimensional polymeric carbon structure based on five-membered rings in alkaline earth metal dicarbides BeC₂ and MgC₂

Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterials

Mukhopadhyay, Saikat; Gowtham, S.; Scheicher, Ralph H.; Pandey, Ravindra et al.

Ingår i Nanotechnology, s. 165703, 2010

• DOI för Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterials

General trend for pressurized superconducting hydrogen-dense materials

Kim, Duck Young; Scheicher, Ralph H.; Mao, Ho-Kwang; Kang, Tae W. et al.

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 2793-2796, 2010

• DOI för General trend for pressurized superconducting hydrogen-dense materials

DNA sequencing with nanopore-embedded bilayer-graphene nanoelectrodes

He, Yuhui; Scheicher, Ralph; Grigoriev, Anton; Ahuja, Rajeev et al.

Ingår i ICSICT-2010 - 2010 10th IEEE International Conference on Solid-State and Integrated Circuit Technology, Proceedings, s. 1483-1485, 2010

• DOI för DNA sequencing with nanopore-embedded bilayer-graphene nanoelectrodes

Potassium-modified Mg(NH2)2/2 LiH system for hydrogen storage

Wang, Jianhui; Liu, Tao; Wu, Guotao; Li, Wen et al.

Ingår i Angewandte Chemie International Edition, s. 5828-5832, 2009

• DOI för Potassium-modified Mg(NH2)2/2 LiH system for hydrogen storage

Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4

Berseth, Polly A; Harter, Andrew G; Zidan, Ragaiy; Blomqvist, Andreas et al.

Ingår i Nano letters (Print), s. 1501-1505, 2009

• DOI för Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4

Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1

Srepusharawoot, Pornjuk; Scheicher, Ralph H.; Araujo, Moyses; Blomqvist, Andreas et al.

Ingår i The Journal of Physical Chemistry C, s. 8498-8504, 2009

• DOI för Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1

Structural and energetic analysis of the hydrogen storage materials LiNH₂BH₃ and NaNH₂BH₃ from ab initio calculations

Ramzan, Muhammad; Silvearv, F; Blomqvist, A; Scheicher, Ralph H. et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 132102, 2009

• DOI för Structural and energetic analysis of the hydrogen storage materials LiNH₂BH₃ and NaNH₂BH₃ from ab initio calculations

Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations

Araujo, Moyses; Blomqvist, Andreas; Scheicher, Ralph H.; Chen, Ping et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 172101, 2009

• DOI för Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations

Predicted High-Temperature Superconducting State in the Hydrogen-Dense Transition-Metal Hydride YH3 at 40 K and 17.7 GPa

Kim, Duck Young; Scheicher, Ralph H.; Ahuja, Rajeev

Ingår i Physical Review Letters, 2009

• DOI för Predicted High-Temperature Superconducting State in the Hydrogen-Dense Transition-Metal Hydride YH3 at 40 K and 17.7 GPa

Stability of ferromagnetic phase in Fe-doped AlH3

Nisar, J; Scheicher, Ralph H.; Peng, X; Ahuja, Rajeev

Ingår i Europhysics letters, s. 67006, 2009

• DOI för Stability of ferromagnetic phase in Fe-doped AlH3

Dynamical stability of the cubic metallic phase of AlH3 at ambient pressure: Density functional calculations

Kim, Duck Young; Scheicher, Ralph H.; Ahuja, Rajeev

Ingår i Physical Review B. Condensed Matter and Materials Physics, s. 100102, 2008

• DOI för Dynamical stability of the cubic metallic phase of AlH3 at ambient pressure: Density functional calculations

Crystal structure of the pressure-induced metallic phase of SiH4 from ab initio theory

Kim, Duck Young; Scheicher, Ralph H.; Lebègue, S.; Prasongkit, J. et al.

Ingår i Proceedings of the National Academy of Sciences of the United States of America, s. 16454-16459, 2008

• DOI för Crystal structure of the pressure-induced metallic phase of SiH4 from ab initio theory

Thermodynamic analysis of hydrogen sorption reactions in Li-Mg-N-H systems

Araújo, C. Moysés; Scheicher, Ralph H.; Ahuja, Rajeev

Ingår i Applied Physics Letters, 2008

• DOI för Thermodynamic analysis of hydrogen sorption reactions in Li-Mg-N-H systems

Cubic metallic phase of aluminum hydride showing improved hydrogen desorption

Scheicher, Ralph H.; Kim, D. Y.; Lebègue, S.; Arnaud, B. et al.

Ingår i Applied Physics Letters, s. 201903, 2008

• DOI för Cubic metallic phase of aluminum hydride showing improved hydrogen desorption

Theoretical investigation of nuclear quadrupole interactions in DNA at first-principles level

Mahato, Dip N.; Dubey, Archana; Pink, R. H.; Scheicher, Ralph H. et al.

Ingår i Hyperfine Interactions, s. 81-86, 2008

• DOI för Theoretical investigation of nuclear quadrupole interactions in DNA at first-principles level

Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure

Lata, K. Ramani; Sahoo, N.; Dubey, Archana; Scheicher, Ralph H. et al.

Ingår i Hyperfine Interactions, s. 75-80, 2008

• DOI för Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure

A comparative investigation of H-2 adsorption strength in Cd- and Zn-based metal organic framework-5

Srepusharawoot, Pornjuk; Araujo, C. Moyses; Blomqvist, Andreas; Scheicher, Ralph H. et al.

Ingår i Journal of Chemical Physics, s. 164104-164104-5, 2008

• DOI för A comparative investigation of H-2 adsorption strength in Cd- and Zn-based metal organic framework-5

Internal vibrations of the Li(NH3)4+ complex analyzed from ab initio, density functional theory, and the classical spring network model

Pinsook, Udomsilp; Scheicher, Ralph H; Ahuja, Rajeev; Hannongbua, Supot

Ingår i Journal of Physical Chemistry A, s. 5323-5326, 2008

• DOI för Internal vibrations of the Li(NH3)4+ complex analyzed from ab initio, density functional theory, and the classical spring network model

Binding strength of sodium ions in cellulose for different water contents

Deshpande, M D; Scheicher, Ralph H; Ahuja, Rajeev; Pandey, Ravindra

Ingår i Journal of Physical Chemistry B, s. 8985-8989, 2008

• DOI för Binding strength of sodium ions in cellulose for different water contents

First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

Gowtham, S.; Scheicher, Ralph H.; Pandey, Ravindra; Karna, Shashi P. et al.

Ingår i Nanotechnology, s. 125701, 2008

• DOI för First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

Functionalized Nanopore-Embedded Electrodes for Rapid DNA Sequencing

He, Haiying; Scheicher, Ralph H.; Pandey, Ravindra; Rocha, Alexandre Reily et al.

Ingår i The Journal of Physical Chemistry C, s. 3456-3459, 2008

• DOI för Functionalized Nanopore-Embedded Electrodes for Rapid DNA Sequencing

On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2

Araújo, C. Moysés; Scheicher, Ralph H.; Jena, Puru; Ahuja, Rajeev

Ingår i Applied Physics Letters, 2007

• DOI för On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2

First-principles study of location of Er3+ ion-relationship to understanding of hyperfine interactions in the optoelectronic erbium-silicon system

Jeong, Junho; Byahut, Sitaram; Pink, R. H.; Scheicher, Ralph H. et al.

Ingår i Hyperfine Interactions, s. 51-56, 2007

• DOI för First-principles study of location of Er3+ ion-relationship to understanding of hyperfine interactions in the optoelectronic erbium-silicon system

First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules

Mahato, Dip N.; Pink, R. H.; Badu, S. R.; Scheicher, Ralph H. et al.

Ingår i Hyperfine Interactions, s. 15-20, 2007

• DOI för First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules

Theory of electronic structure and nuclear quadrupole interactions in the BF3-NH3 complex and methyl derivatives

Pink, R. H.; Dubey, Archana; Mahato, Dip N.; Badu, S. R. et al.

Ingår i Hyperfine Interactions, s. 39-44, 2007

• DOI för Theory of electronic structure and nuclear quadrupole interactions in the BF3-NH3 complex and methyl derivatives

Understanding of nuclear quadrupole interactions of Cl-35, Br-79 and I-129 and binding energies of solid halogens at first-principles level

Aryal, M. M.; Mishra, D. R.; Paudyal, D. D.; Byahut, S. et al.

Ingår i Hyperfine Interactions, s. 51-57, 2007

• DOI för Understanding of nuclear quadrupole interactions of Cl-35, Br-79 and I-129 and binding energies of solid halogens at first-principles level

Nuclear quadrupole interactions and electronic structure of BF3 center dot H2O complex

Dubey, Archana; Saha, H. P.; Pink, R. H.; Badu, S. R. et al.

Ingår i Hyperfine Interactions, s. 45-50, 2007

• DOI för Nuclear quadrupole interactions and electronic structure of BF3 center dot H2O complex

Physisorption of nucleobases on graphene: Density-functional calculations

Gowtham, S.; Scheicher, Ralph H.; Ahuja, Rajeev; Pandey, Ravindra et al.

Ingår i Physical Review B. Condensed Matter and Materials Physics, 2007

• DOI för Physisorption of nucleobases on graphene: Density-functional calculations

Structural transition in lithium imide triggered by melting of cation sublattice

Araújo, C. Moysés; Blomqvist, Andreas; Scheicher, Ralph H.; Ahuja, Rajeev

Ingår i Phys. Rev. Lett.

High-Temperature Superconductivity in the Hydrogen-Dense Transition Metal Hydride YH3

Kim, Duck Young; Scheicher, Ralph H.; Ahuja, Rajeev

The influence of site occupancy on diffusion of hydrogen in vanadium

Mooij, Lennard; Huang, Wen; Droulias, Sotirios A.; Johansson, Robert et al.

Ingår i Physical Review B, 2017

• DOI för The influence of site occupancy on diffusion of hydrogen in vanadium

DNA sequencing with nanopores from an ab initio perspective

Scheicher, Ralph H.; Grigoriev, Anton; Ahuja, Rajeev

Ingår i Journal of Materials Science, s. 7439-7446, 2012

• DOI för DNA sequencing with nanopores from an ab initio perspective

Applications of the Cluster Method for Biological Systems

Scheicher, Ralph H.; Pujari, Minakhi; Lata, K. Ramani; Sahoo, Narayan et al.

Ingår i Nanoclusters, s. 71-150, Elsevier, 2011

• DOI för Applications of the Cluster Method for Biological Systems

Transport properties of nucleotides in a graphene nanogap for DNA sequencing

Prasongkit, Jariyanee; Grigoriev, Anton; Scheicher, Ralph; Ahuja, Rajeev

Ingår i ElecMol’10 5th International Meeting on Molecular Electronics December 6-10, 2010, s. 86-86, 2010

• Ladda ner fulltext (pdf) av Transport properties of nucleotides in a graphene nanogap for DNA sequencing

Fast DNA sequencing via transverse differential conductance

He, Yuhui; Scheicher, Ralph; Grigoriev, Anton; Ahuja, Rajeev et al.

s. 313-316, 2010

• DOI för Fast DNA sequencing via transverse differential conductance

A comparative investigation of H2 interaction in Cd- and Zn-based Metal Organic Framework-5

Srepusharawoot, Pornjuk; Araújo, C. Moysés; Blomqvist, Andreas; Scheicher, Ralph H. et al.

Li⁺ and H⁺ Diffusions in Lithium Amide and Hydride: A first-principles study

Srepusharawoot, Pornjuk; Araújo, Moysés; Scheicher, Ralph; Ahuja, Rajeev

Hydrogen Absorption in Rare-Earth-Gallide Zintl-Phases LnGa (Ln=Nd, Gd)

Ångström, Jonas; Johansson, Robert; Balmes, Olivier; Sørby, Magnus H. et al.

Structural characterization of amorphous Fe_(1-x)Zr_x

Johansson, Robert; Muscas, Giuseppe; George, Sebastian; Ahlberg, Martina et al.

Effect of tetragonal distortion on the diffusion of hydrogen in vanadium studied with ab initio molecular dynamics

Johansson, Robert; Pálsson, Gunnar K.; Ahuja, Rajeev; Eriksson, Olle et al.

Structural characterization of amorphous Fe_(1-x)Zr_x

Muscas, Giuseppe; Johansson, Robert; George, Sebastian; Ahlberg, Martina et al.