RALPH SCHEICHER - Group Homepage

Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Sweden

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Research

We focus on atomistic modelling of materials which can be broadly categorized into two subject areas: nanobiotechnology and amorphous solids. In the first area, the primary goal is to computationally design and explore nano-architectures that allow for new physical approaches to probe biological molecules. One of the main applications that motivates our studies is the possibility to use nanopores for sequencing DNA or studying proteins. - Regarding the second area, we are carrying out research on a challenging class of non-crystalline materials known as amorphous solids or glasses. Among other aspects, we are interested in how the diffusivity of hydrogen can be controlled by synthesizing specific compositions in the amorphous phase.

Funding

                   

Team


Principal investigator

 Ralph Scheicher
ralph.scheicher@physics.uu.se
phone: +46 708 593 518
office: Å93404

Research: Nanobiotechnology and Amorphous Solids
Curriculum Vitae

Postdocs

 Sohal Sondarva
(co-advisor; main advisor: Gunnar Pálsson)
sohal.sondarva@physics.uu.se

Research: Hydrogen diffusion in amorphous materials

PhD students

 Johan Bylin
(co-advisor; main advisor: Gunnar Pálsson)
johan.bylin@physics.uu.se

Research: Hydrogen diffusion in amorphous materials
Lennart Spode
(co-advisor; main advisor: Gunnar Pálsson)
lennart.spode@physics.uu.se

Research: Hydrogen diffusion in amorphous materials

Master's students

 Victor Freedman
Master's Programme in Biophysics

Research: Protein sequencing using nanopores
Fabrizio Tabasso
Master's Programme in Biophysics

Research: Protein sequencing using nanopores

Previous members

 Paulius Malinovskis
(Postdoc, 2020-2022)
Altris AB

Research: Hydrogen diffusion in amorphous materials
Rodrigo G. Amorim
(Postdoc, 2012-2014)
rgamorim@id.uff.br

Research: DNA sequencing using nano-devices
Robert Johansson
(PhD student, 2011-2016)
robert.johansson@ucr.uu.se

Research: Hydrogen in vanadium and amorphous materials
Sebastian Cardoch
(Master student, 2020)
sebastian.cardoch@physics.uu.se

Research: Protein sequencing using nanopores
Ernane de Freitas Martins
(visiting PhD student from São Paulo State University, Brazil, 2017)
ernane.defreitas@icn2.cat

Research: Detection of DNA hybridization with graphene
Ganesh Sivaraman
(visiting PhD student from University of Stuttgart, Germany, 2014 and 2015)
gsivaraman@anl.gov

Research: DNA sequencing with functionalized electrodes
Fábio A.L. de Souza
(visiting PhD student from Fluminense Federal University, Brazil, 2014-2015)
fabio.souza@ifes.edu.br

Research: Interfacing 2D materials for sensing applications

Publications

 

  1. Giuseppe Muscas, Robert Johansson, Sebastian George, Martina Ahlberg, Dimitri Arvanitis, Rajeev Ahuja, Ralph H. Scheicher, and Petra E. Jönsson

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

Scientific Reports 13, 4983 (2023)

 

  1. Johan Bylin, Paulius Malinovskis, Anton Devishvili, Ralph H. Scheicher, and Gunnar K. Pálsson

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

Physical Review B 106, 104110 (2022)

 

  1. Ernane de Freitas Martins, Ralph Hendrik Scheicher, Alexandre Reily Rocha, and Gustavo Troiano Feliciano

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

Physical Chemistry Chemical Physics 24, 24404-24412 (2022)

 

  1. Maciej Kaplan, Johan Bylin, Paulius Malinovskis, Ralph H. Scheicher, and Gunnar K. Pálsson

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

Materialia 24, 101496 (2022)

 

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

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

Nano Research 15, 9843–9849 (2022)

 

  1. Sebastian Cardoch, Nicusor Timneanu, Carl Caleman, and Ralph H. Scheicher

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

ACS Nanoscience Au 2, 119-127 (2022)

 

  1. Kuan Wang, Qing Hu, Bin Gao, Qi Lin, Fu-Wei Zhuge, Da-You Zhang, Lun Wang, Yu-Hui He, Ralph H. Scheicher, Hao Tong, and Xiang-Shui Miao

Threshold switching memristor-based stochastic neurons for probabilistic computing

Materials Horizons 8, 619-629 (2021)

 

  1. Fábio A. L. de Souza, Ganesh Sivaraman, Maria Fyta, Ralph H. Scheicher, Wanderla L. Scopel, and Rodrigo Garcia Amorim

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

Nanoscale 12, 18289-18295 (2020)

 

  1. Ernane de Freitas Martins, Rodrigo G. Amorim, Gustavo Troiano Feliciano, Ralph Hendrik Scheicher, and Alexandre Reily Rocha

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

Carbon 158, 314-319 (2020)

 

  1. Fábio A. L. de Souza, Rodrigo G. Amorim, Wanderlã L. Scopel, and Ralph H. Scheicher

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

Physical Chemistry Chemical Physics 21, 24884-24890 (2019), inside back cover

 

  1. Pan Zhang, Min Xia, Fuwei Zhuge, Yue Zhou, Zhenyu Wang, Boyi Dong, Yaoyao Fu, Kecheng Yang, Yi Li, Yuhui He, Ralph H. Scheicher, and Xiang Shui Miao

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

Nano Letters 19, 4279-4286 (2019)

 

  1. Ernane de Freitas Martins, Gustavo Troiano Feliciano, Ralph Hendrik Scheicher, and Alexandre Reily Rocha

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

Molecules 24, 951 (2019)

 

  1. Jariyanee Prasongkit, Ernane F. Martins, Fábio A. L. de Souza, Wanderlã L. Scopel, Rodrigo G. Amorim, Vittaya Amornkitbamrung, Alexandre R. Rocha, and Ralph H. Scheicher

Topological Line Defects Around Graphene Nanopores for DNA Sequencing

Journal of Physical Chemistry C 122, 7094-7099 (2018)

 

  1. Hadi Arjmandi-Tash, Amedeo Bellunato, Chenyu Wen, René C. Olsthoorn, Ralph H. Scheicher, Shi-Li Zhang, and Grégory F. Schneider
Zero-depth interfacial nanopore capillaries

Advanced Materials 30, 1703602 (2018), cover picture

 

  1. Hakkim Vovusha, Rodrigo G. Amorim, Ralph H. Scheicher, and Biplab Sanyal
Controlling the orientation of nucleobases by dipole moment interaction with graphene/h-BN interfaces

RSC Advances 8, 6527-6531 (2018)

 

  1. Gustavo T. Feliciano, Carlos Sanz-Navarro, Mauricio Domingues Coutinho-Neto, Pablo Ordejón, Ralph H. Scheicher, and Alexandre Reily Rocha

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

Journal of Physical Chemistry B 122, 485-492 (2018)

 

  1. Fábio A. L. de Souza, Rodrigo G. Amorim, Jariyanee Prasongkit, Wanderlã L. Scopel, Ralph H. Scheicher, and Alexandre R. Rocha

Topological line defects in graphene for applications in gas sensing

Carbon 129, 803-808 (2018)

 

  1. Malkolm Hinnemo, Jie Zhao, Patrik Ahlberg, Carl Hägglund, Viktor Djurberg, Ralph H. Scheicher, Shi-Li Zhang, and Zhi-Bin Zhang

On Monolayer Formation of Pyrenebutyric Acid on Graphene

Langmuir 33, 3588-3593 (2017)

 

  1. Lennard Mooij, Wen Huang, Sotirios A. Droulias, Robert Johansson, Ola Hartmann, Xiao Xin, Heikki Palonen, Ralph H. Scheicher, Max Wolff, and Björgvin Hjörvarsson

Influence of site occupancy on diffusion of hydrogen in vanadium

Physical Review B 95, 064310 (2017)

 

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

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

RSC Advances 7, 43064-43072 (2017)

 

  1. Fábio A. L. de Souza, Rodrigo G. Amorim, Wanderlã L. Scopel, and Ralph H. Scheicher

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

Nanoscale 9, 2207-2212 (2017)

 

  1. Ganesh Sivaraman, Fábio A. L. de Souza, Rodrigo G. Amorim, Wanderlã L. Scopel, Maria Fyta, and Ralph H. Scheicher

Electronic Transport along Hybrid MoS2 Monolayers

Journal of Physical Chemistry C 120, 23389-23396 (2016)

 

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

Benchmark investigation of diamondoid-functionalized electrodes for nanopore DNA sequencing

Nanotechnology 27, 414002 (2016)

 

  1. Fábio A. L. de Souza, Rodrigo G. Amorim, Wanderlã L. Scopel, and Ralph H. Scheicher

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

Nanotechnology 27, 365503 (2016)

 

  1. Rodrigo G. Amorim, Alexandre Reily Rocha, and Ralph H. Scheicher

Boosting DNA Recognition Sensitivity of Graphene Nanogaps through Nitrogen Edge Functionalization

Journal of Physical Chemistry C 120, 19384-19388 (2016)

 

  1. Reji Nedumkandathil, Verina F. Kranak, Robert Johansson, Jonas Ångström, Oliver Balmes, Mikael S. Andersson, Per Nordblad, Ralph H. Scheicher, Martin Sahlberg, and Ulrich Häussermann

Hydrogenation induced structure and property changes in GdGa

Journal of Solid State Chemistry 239, 184-191 (2016)

 

  1. Yuhui He, Makusu Tsutsui, Ralph H. Scheicher, Xiang Shui Miao, and Masateru Taniguchi

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

ACS Sensors 1, 807-816 (2016)

 

  1. Chenyu Wen, Shuangshuang Zeng, Zhen Zhang, Klas Hjort, Ralph Scheicher, and Shi-Li Zhang

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

Nanotechnology 27, 215502 (2016)

 

  1. Jonas Ångström, Robert Johansson, Tapati Sarkar, Magnus H. Sørby, Claudia Zlotea, Mikael S. Andersson, Per Nordblad, Ralph H. Scheicher, Ulrich Häussermann, and Martin Sahlberg

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

Inorganic Chemistry 55, 345-352 (2016)

 

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

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

Nanoscale 8, 10105-10112 (2016)

 

  1. Soumyajyoti Haldar, Rodrigo G. Amorim, Biplab Sanyal, Ralph H. Scheicher, and Alexandre R. Rocha

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

RSC Advances 6, 6702-6708 (2016)

 

  1. Jariyanee Prasongkit, Gustavo T. Feliciano, Alexandre R. Rocha, Yuhui He, Tanakorn Osotchan, Rajeev Ahuja, and Ralph H. Scheicher

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

Scientific Reports 5, 17560 (2015)

 

  1. Sun-Woo Kim, Hyun-Jung Kim, Jin-Ho Choi, Ralph H. Scheicher, and Jun-Hyung Cho

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

Physical Review B 92, 035443 (2015)

 

  1. Jariyanee Prasongkit, Rodrigo G. Amorim, Sudip Chakraborty, Rajeev Ahuja, Ralph H. Scheicher, and Vittaya Amornkitbamrung

Highly Sensitive and Selective Gas Detection Based on Silicene

Journal of Physical Chemistry C 119, 16934-16940 (2015)

 

  1. Robert Johansson, Rajeev Ahuja, Olle Eriksson, Björgvin Hjörvarsson, and Ralph H. Scheicher

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

Scientific Reports 5, 10301 (2015)

 

  1. Rodrigo G. Amorim and Ralph H. Scheicher

Silicene as a new potential DNA sequencing device

Nanotechnology 26, 154002 (2015)

 

  1. Gustavo T. Feliciano, Carlos Sanz-Navarro, Mauricio Domingues Coutinho-Neto, Pablo Ordejón, Ralph H. Scheicher, and Alexandre Reily Rocha

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

Physical Review Applied 3, 034003 (2015)

 

  1. Rafael B. Araujo, Ralph H. Scheicher, J. S. de Almeida, A. Ferreira da Silva, and Rajeev Ahuja

Lithium transport investigation in LixFeSiO4: A promising cathode material

Solid State Communications 173, 9-13 (2013)

 

  1. Rafael B. Araujo, Ralph H. Scheicher, J. S. de Almeida, A. Ferreira da Silva, and Rajeev Ahuja

First-principles investigation of Li ion diffusion in Li2FeSiO4

Solid State Ionics 247-248, 8-14 (2013)

 

  1. Yuhui He, Makusu Tsutsui, Ralph H. Scheicher, Chun Fan, Masateru Taniguchi, and Tomoji Kawai

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

Biophysical Journal 105, 776-782 (2013)

 

  1. Jonas Ångström, Robert Johansson, Line Holdt Rude, Carsten Gundlach, Ralph H. Scheicher, Rajeev Ahuja, Olle Eriksson, Torben R. Jensen, and Martin Sahlberg

Hydrogen storage properties of the pseudo binary laves phase (Sc1-xZrx)(Co1-yNiy)2 system

International Journal of Hydrogen Energy 38, 9772-9778 (2013)

 

  1. Jariyanee Prasongkit, Anton Grigoriev, Biswarup Pathak, Rajeev Ahuja, and Ralph H. Scheicher

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

Journal of Physical Chemistry C 117, 15421-15428 (2013)

 

  1. Jun-Ho Lee, Yun-Ki Choi, Hyun-Jung Kim, Ralph H. Scheicher, and Jun-Hyung Cho

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

Journal of Physical Chemistry C 117, 13435-13441 (2013)

 

  1. Nannan Li, Geunsik Lee, Jae Won Yang, Heeyoung Kim, Min Sun Yeom, Ralph H. Scheicher, Jai Sam Kim, and Kwang S. Kim

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

Journal of Physical Chemistry C 117, 4309-4313 (2013)

 

  1. Yuhui He, Makusu Tsutsui, Ralph H. Scheicher, Fan Bai, Masateru Taniguchi, and Tomoji Kawai

Thermophoretic Manipulation of DNA Translocation through Nanopores

ACS Nano 7, 538-546 (2013)

 

  1. Ranjit Pati, R. H. Pink, R. H. Scheicher, Narayan Sahoo, S. N. Ray, and T. P. Das

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

Applied Magnetic Resonance 43, 591-617 (2012)

 

  1. Shuanglin Hu, S.-Y. Li, R. Ahuja, C. G. Granqvist, K. Hermansson, G. A. Niklasson, and R. H. Scheicher

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

Applied Physics Letters 101, 201902 (2012)

 

  1. Ralph H. Scheicher, Anton Grigoriev, and Rajeev Ahuja

DNA sequencing with nanopores from an ab initio perspective

Journal of Materials Science 47, 7439-7446 (2012)

 

  1. Zhao Qian, M. Sterlin Leo Hudson, Himanshu Raghubanshi, Ralph H. Scheicher, Biswarup Pathak, C. Moysés Araújo, Andreas Blomqvist, Börje Johansson, O. N. Srivastava, and Rajeev Ahuja

Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of NaAlH4

Journal of Physical Chemistry C 116, 10861-10866 (2012)

 

  1. Biswarup Pathak, Henrik Löfås, Jariyanee Prasongkit, Anton Grigoriev, Rajeev Ahuja, and Ralph H. Scheicher

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

Applied Physics Letters 100, 023701 (2012), cover image, featured in APL 50th Anniversary Editor's Picks

 

  1. Xiaoliang Zhong, Rodrigo G. Amorim, Ralph H. Scheicher, Ravindra Pandey, and Shashi P. Karna

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

Nanoscale 4, 5490-5498 (2012)

 

  1. Wen Li, Ling Miao, Ralph H. Scheicher, Zhitao Xiong, Guotao Wu, C. Moysés Araújo, Andreas Blomqvist, Rajeev Ahuja, Yuanping Feng, and Ping Chen

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

Dalton Transactions 41, 4754-4764 (2012), cover image

 

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

Sensitivity of Boron Nitride Nanotubes toward Biomolecules of Different Polarities

Journal of Physical Chemistry Letters 2, 2442-2447 (2011)

 

  1. Tanveer Hussain, Biswarup Pathak, Tuhina Adit Maark, Carlos Moyses Araujo, Ralph H. Scheicher, and Rajeev Ahuja

Ab initio study of lithium-doped graphane for hydrogen storage

EPL 96, 27013 (2011)

 

  1. Duck Young Kim, Ralph H. Scheicher, Chris J. Pickard, R. J. Needs, and R. Ahuja

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

Physical Review Letters 107, 117002 (2011), selected for Editorial Suggestion and for APS Physics Synopsis

 

  1. Ralph H. Scheicher, Sa Li, C Moyses Araujo, Andreas Blomqvist, Rajeev Ahuja, and Puru Jena

Theoretical study of C60 as catalyst for dehydrogenation in LiBH4

Nanotechnology 22, 335401 (2011)

 

  1. Yuhui He, Ralph H. Scheicher, Anton Grigoriev, Rajeev Ahuja, Shibing Long, ZongLiang Huo, and Ming Liu

Enhanced DNA Sequencing Performance Through Edge-Hydrogenation of Graphene Electrodes

Advanced Functional Materials 21, 2674-2679 (2011), inside front cover

 

  1. Jariyanee Prasongkit, Anton Grigoriev, Biswarup Pathak, Rajeev Ahuja, and Ralph H. Scheicher

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

Nano Letters 11, 1941-1945 (2011)

 

  1. P. Srepusharawoot, A. Blomqvist, C. M. Araújo, R. H. Scheicher, and R. Ahuja

Hydrogen binding in alkali-decorated iso-reticular metal organic framework-16 based on Zn, Mg, and Ca

International Journal of Hydrogen Energy 36, 555-562 (2011)

 

  1. Wen Li, Ralph H. Scheicher, C. Moysés Araújo, Guotao Wu, Andreas Blomqvist, Chenzhang Wu, Rajeev Ahuja, Yuan Ping Feng, and Ping Chen

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

Journal of Physical Chemistry C 114, 19089-19095 (2010)

 

  1. Pornjuk Srepusharawoot, Andreas Blomqvist, C. Moysés Araújo, Ralph H. Scheicher, and Rajeev Ahuja

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

Physical Review B 82, 125439 (2010)

 

  1. Yuhui He, Lubing Shao, Ralph H. Scheicher, Anton Grigoriev, Rajeev Ahuja, Shibing Long, Zhuoyu Ji, Zhaoan Yu, and Ming Liu

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

Applied Physics Letters 97, 043701 (2010), cover image

 

  1. Andreas Blomqvist, C. Moysés Araújo, Ralph H. Scheicher, Pornjuk Srepusharawoot, Wen Li, Ping Chen, and Rajeev Ahuja

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

Physical Review B 82, 024304 (2010)

 

  1. Saikat Mukhopadhyay, S. Gowtham, Ralph H. Scheicher, Ravindra Pandey, and Shashi P. Karna

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

Nanotechnology 21, 165703 (2010)

 

  1. R. H. Pink, S. R. Badu, R. H. Scheicher, Lee Chow, M. B. Huang, and T. P. Das

First-principles cluster study of electronic structures, locations and hyperfine interactions of isolated atoms and ions in silicon

Hyperfine Interactions 197, 37-41 (2010)

 

  1. S. R. Badu, R. H. Pink, R. H. Scheicher, Archana Dubey, N. Sahoo, K. Nagamine, and T. P. Das

First principles electronic structure investigation of order of singlet and triplet states of oxyhemoglobin and analysis of possible influence of muon trapping

Hyperfine Interactions 197, 331-340 (2010)

 

  1. Duck Young Kim, Ralph H. Scheicher, Ho-kwang Mao, Tae W. Kang, and Rajeev Ahuja

General trend for pressurized superconducting hydrogen-dense materials

Proceedings of the National Academy of Sciences of the USA 107, 2793-2796 (2010)

 

  1. Wen Li, Guotao Wu, C. Moysés Araújo, Ralph H. Scheicher, Andreas Blomqvist, Rajeev Ahuja, Zhitao Xiong, Yuanping Feng, and Ping Chen

Li+ ion conductivity and diffusion mechanism in a-Li3N and b-Li3N

Energy & Environmental Science 3, 1524-1530 (2010)

 

  1. Yuhui He, Ralph H. Scheicher, Anton Grigoriev, Rajeev Ahuja, Shibing Long, Zhuoyu Ji, Zhaoan Yu, and Ming Liu

Fast DNA sequencing via transverse differential conductance

IEEE, International Conference on Simulation of Semiconductor Processes and Devices, 313-316 (2010)

 

  1. Duck Young Kim, Ralph H. Scheicher, and Rajeev Ahuja

Predicted high-temperature superconducting state in the hydrogen-dense transition-metal hydride YH3 at 40 K and 17.7 GPa

Physical Review Letters 103, 077002 (2009)

 

  1. Pornjuk Srepusharawoot, Ralph H. Scheicher, C. Moysés Araújo, Andreas Blomqvist, Udomsilp Pinsook, and Rajeev Ahuja

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

Journal of Physical Chemistry C 113, 8489-8504 (2009)

 

  1. C. Moysés Araújo, Andreas Blomqvist, Ralph H. Scheicher, Ping Chen, and Rajeev Ahuja

Superionicity in the hydrogen storage material Li2NH: Molecular dynamics simulations

Physical Review B 79, 172101 (2009)

 

  1. Polly A. Berseth, Andrew G. Harter, Ragaiy Zidan, Andreas Blomqvist, C. Moysés Araújo, Ralph H. Scheicher, Rajeev Ahuja, and Puru Jena

Carbon Nanomaterials as Catalysts for Hydrogen Uptake and Release in NaAlH4

Nano Letters 9, 1501-1505 (2009)

 

  1. M. Ramzan, F. Silvearv, A. Blomqvist, R. H. Scheicher, S. Lebègue, and R. Ahuja

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

Physical Review B 79, 132102 (2009)

 

  1. J. Nisar, R. H. Scheicher, X. Peng, and R. Ahuja

Stability of ferromagnetic phase in Fe-doped AlH3

EPL 85, 67006 (2009)

 

  1. Jianhui Wang, Tao Liu, Guotao Wu, Wen Li, Yongfeng Liu, C. Moysés Araújo, Ralph H. Scheicher, Andreas Blomqvist, Rajeev Ahuja, Zhitao Xiong, Ping Yang, Mingxia Gao, Hongge Pan, and Ping Chen

Potassium-Modified Mg(NH2)2/2 LiH System for Hydrogen Storage

Angewandte Chemie International Edition 48, 5828-5832 (2009), frontispiece of Communications section

 

  1. Pornjuk Srepusharawoot, C. Moysés Araújo, Andreas Blomqvist, Ralph H. Scheicher, and Rajeev Ahuja

A comparative investigation of H2 adsorption strength in Cd- and Zn-based metal organic framework-5

Journal of Chemical Physics 129, 164104 (2008)

 

  1. D. Y. Kim, R. H. Scheicher, S. Lebègue, J. Prasongkit, B. Arnaud, M. Alouani, and R. Ahuja

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

Proceedings of the National Academy of Sciences of the United States of America 105, 16454-16459 (2008)

 

  1. D. Y. Kim, R. H. Scheicher, and R. Ahuja

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

Physical Review B (Rapid Communications) 78, 100102(R) (2008)

 

  1. M. D. Deshpande, Ralph H. Scheicher, Rajeev Ahuja, and Ravindra Pandey

Binding Strength of Sodium Ions in Cellulose for Different Water Contents

Journal of Physical Chemistry B 112, 8985-8989 (2008)

 

  1. Udomsilp Pinsook, Ralph H. Scheicher, Rajeev Ahuja, and Supot Hannongbua

Internal Vibrations of the Li(NH3)4+ Complex Analyzed from Ab Initio, Density Functional Theory, And the Classical Spring Network Model

Journal of Physical Chemistry A 112, 5323-5326 (2008)

 

  1. R. H. Scheicher, D. Y. Kim, S. Lebègue, B. Arnaud, M. Alouani, and R. Ahuja

Cubic metallic phase of aluminum hydride showing improved hydrogen desorption

Applied Physics Letters 92, 201903 (2008)

 

  1. S. Gowtham, Ralph H. Scheicher, Ravindra Pandey, Shashi P. Karna, and Rajeev Ahuja

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

Nanotechnology 19, 125701 (2008)

 

  1. Haiying He, Ralph H. Scheicher, Ravindra Pandey, Alexandre Reily Rocha, Stefano Sanvito, Anton Grigoriev, Rajeev Ahuja, and Shashi P. Karna

Functionalized Nanopore-Embedded Electrodes for Rapid DNA Sequencing

Journal of Physical Chemistry C 112, 3456-3459 (2008)

 

  1. C. Moysés Araújo, Ralph H. Scheicher, and Rajeev Ahuja

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

Applied Physics Letters 92, 021907 (2008)

 

  1. Chunhui Liu, Haiying He, Ralph H. Scheicher, Ravindra Pandey, and Saber Hussain

Interaction of nanomaterials with biological molecules: Manganese and dopamine

IEEE, International Nanoelectronics Conference 1-3, 1080-1082 (2008)

 

  1. K. Ramani Lata, N. Sahoo, Archana Dubey, R. H. Scheicher, S. R. Badu, R. H. Pink, Dip N. Mahato, A. F. Schulte, H. P. Saha, N. B. Maharjan, Lee Chow, and T. P. Das

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

Hyperfine Interactions 181, 75-80 (2008)

 

  1. Dip N. Mahato, Archana Dubey, R. H. Pink, R. H. Scheicher, S. R. Badu, K. Nagamine, E. Torikai, H. P. Saha, Lee Chow, M. B. Huang, and T. P. Das

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

Hyperfine Interactions 181, 81-86 (2008)

 

  1. R. H. Pink, S. R. Badu, A. Dubey, R. H. Scheicher, J. Jeong, S. R. Byahut, L. Chow, M. B. Huang, and T. P. Das

First Principles Hartree‐Fock Cluster Study of Very Dilute Transition Metal And Rare‐Earth Ion Systems In Silicon

AIP Conference Proceedings 1003, 235-244 (2008)

 

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

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

Applied Physics Letters 91, 091924 (2007)

 

  1. S. Gowtham, Ralph H. Scheicher, Rajeev Ahuja, Ravindra Pandey, and Shashi P. Karna

Physisorption of nucleobases on graphene: Density-functional calculations

Physical Review B 76, 033401 (2007)

 

  1. Junho Jeong, Sitaram Byahut, R. H. Pink, R. H. Scheicher, M. B. Huang, Lee Chow, D. R. Mishra, M. M. Aryal, N. B. Maharjan, D. D. Paudyal, and T. P. Das

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

Hyperfine Interactions 178, 51-56 (2007)

 

  1. Dip N. Mahato, R. H. Pink, S. R. Badu, R. H. Scheicher, Archana Dubey, H. P. Saha, Lee Chow, Mahendra K. Mahanti, M. B. Huang, and T. P. Das

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

Hyperfine Interactions 176, 15-20 (2007)

 

  1. R. H. Pink, Archana Dubey, Dip N. Mahato, S. R. Badu, R. H. Scheicher, Mahendra K. Mahanti, M. B. Huang, H. P. Saha, Lee Chow, and T. P. Das

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

Hyperfine Interactions 176, 39-44 (2007)

 

  1. Archana Dubey, H. P. Saha, R. H. Pink, S. R. Badu, Dip N. Mahato, R. H. Scheicher, Mahendra K. Mahanti, Lee Chow, and T. P. Das

Nuclear quadrupole interactions and electronic structure of BF3∙H2O complex

Hyperfine Interactions 176, 45-50 (2007)

 

  1. M. M. Aryal, D. R. Mishra, D. Paudyal, S. Byahut, N. B. Maharjan, N. P. Adhikari, R. H. Scheicher, Junho Jeong, S. R. Badu, R. H. Pink, Lee Chow, and T. P. Das

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

Hyperfine Interactions 176, 51-57 (2007)

 

  1. Kanetada Nagamine, Koichiro Shimomura, Haruo Miyadera, Yong-Jae Kim, Ralph Hendrik Scheicher, Tara Prasad Das, and Jerome Samson Schultz

Hemoglobin magnetism in aqueous solution probed by muon spin relaxation and future applications to brain research

Proceedings of the Japan Academy B 83, 120-126 (2007)

 

  1. R. H. Scheicher, T. P. Das, E. Torikai, F. L. Pratt, and K. Nagamine

First-principles study of muonium in A- and B-form DNA

Physica B 374-375, 448-450 (2006)

 

  1. R. H. Scheicher, E. Torikai, F. L. Pratt, K. Nagamine, and T. P. Das

Comparative theoretical study of hyperfine interactions of muonium in A- and B-form DNA

Hyperfine Interactions 158, 53-57 (2004)

 

  1. R. H. Scheicher, D. Cammarere, N. Sahoo, T. M. Briere, F. L. Pratt, K. Nagamine, and T. P. Das

First-principles study of muon and muonium trapping in the protein chain of cytochrome c

Physica B 326, 30-33 (2003)

 

  1. R. H. Scheicher, D. Cammarere, N. Sahoo, K. Nagamine, and T. P. Das

Theory of 14N and 17O Nuclear Quadrupole Interactions in Polyglycine and Glycine in the Protein Chain of Cytochrome c

Zeitschrift für Naturforschung A 57, 523-526 (2002)

 

  1. R. H. Scheicher, D. Cammarere, N. Sahoo, K. Nagamine, and T. P. Das

Theory of 14N and 17O Nuclear Quadrupole Interactions in the Single Amino Acids Occurring in the Protein Chain of Cytochrome c

Zeitschrift für Naturforschung A 57, 532-536 (2002)

 

  1. R. H. Scheicher, A. N. U. Roy, T. P. Das, K. Ishida, T. Matsuzaki, S. N. Nakamura, N. Kawamura, and K. Nagamine

Theory for Relative Strengths of Trapping of He+ Ions in Solid, Liquid and Gaseous Hydrogen

Hyperfine Interactions 138, 387-395 (2001)

 

  1. R. H. Scheicher, T. P. Das, K. Ishida, T. Matsuzaki, S. N. Nakamura, N. Kawamura, and K. Nagamine

Theory of Isotope Effects on He+ Trapping in Solid Hydrogen

Hyperfine Interactions 138, 427-430 (2001)

 

  1. R. H. Scheicher, T. P. Das, K. Ishida, T. Matsuzaki, S. N. Nakamura, N. Kawamura, and K. Nagamine

Ab Initio Investigation of Helium Bubble Formation from Trapped He+ Ions in Solid Hydrogen

Hyperfine Interactions 138, 431-434 (2001)

 

  1. R. H. Scheicher, D. Cammarere, T. M. Briere, N. Sahoo, T. P. Das, F. L. Pratt, and K. Nagamine

First-Principles Theory of Muon and Muonium Trapping in the Protein Chain of Cytochrome c and Associated Hyperfine Interactions

Hyperfine Interactions 136, 755-758 (2001)

 

  1. D. Cammarere, R. H. Scheicher, T. M. Briere, N. Sahoo, T. P. Das, F. L. Pratt, and K. Nagamine

Theoretical Study of Trapping Sites for Muon in the Heme Group of Cytochrome c and Associated Shifts in Muon Spin Relaxation Frequencies

Hyperfine Interactions 136, 759-762 (2001)

 

  1. D. Cammarere, R. H. Scheicher, N. Sahoo, T. P. Das, and K. Nagamine

First-principle determination of muon and muonium trapping sites in horse heart cytochrome c and investigation of magnetic hyperfine properties

Physica B 289-290, 636-639 (2000)