# positions[].organizations[].parent[].label
Texas A&M Engineering Experiment Station (TEES)

# overview
Dr. Seminario's research covers several aspects of nanotechnology such as the analysis, design, and simulation of systems and materials of nanometer dimensions--especially those needed for development and systems for energy, nanosensors and nanoelectronics.  Among his recent goals is the design of smaller, cleaner, more efficient and faster devices for energy production and storage as well as for detection of chemical, biological and nuclear agents.  He has developed new scenarios for nanodevice architectures using a multiscale and multidisciplinary approach that progresses from the atomistic level to the final product, guided by first principles calculations.

# keywords[]
Molecular Electronics Design Automation (meda)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
Networking And Information Technology R&d

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
1.1 Normal Biological Development And Functioning

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
Networking And Information Technology R&d

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
1.1 Normal Biological Development And Functioning

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
Networking And Information Technology R&d

# keywords[]
4.1 Discovery And Preclinical Testing Of Markers And Technologies

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0303 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
4009 Electronics, Sensors And Digital Hardware

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
4009 Electronics, Sensors And Digital Hardware

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
4009 Electronics, Sensors And Digital Hardware

# educationAndTraining[].organization.label
Southern Illinois University Carbondale - (Carbondale, Illinois, United States)

# publications[].label
Design of sensors of uranium and plutonium using ab initio methods

# publications[].label
Lowest energy states of small Pd clusters using density functional theory and standard ab initio methods. A route to understanding metallic nanoprobes

# publications[].label
Li-Metal Anode in a Conventional Li-Ion Battery Electrolyte: Solid Electrolyte Interphase Formation using Ab Initio Molecular Dynamics

# publications[].label
Functionalized Graphene and Cobalt Phthalocyanine Based Materials with Potential Use for Electrical Conduction

# publications[].label
The passivity of lithium electrodes in liquid electrolytes for secondary batteries

# publications[].label
Highly Reversible Aqueous Zinc Batteries enabled by Zincophilic-Zincophobic Interfacial Layers and Interrupted Hydrogen-Bond Electrolytes.

# publications[].label
PHYS 88-Nanomicro interface to read signals from molecular devices

# publications[].label
Simple energy corrections for precise atomization energies of CHON molecules.

# publications[].label
Effects of substituents on molecular devices

# publications[].label
Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics

# publications[].label
Novel structure to measure single molecule conductance

# publications[].label
Computational studies for understanding and developing silicon anodes

# publications[].publisher
Institution of Engineering and Technology (IET)

# publications[].label
An introduction to density functional theory in chemistry

# publications[].label
Terahertz molecular electronics devices and systems

# publications[].publisher
SPIE, the international society for optics and photonics

# publications[].label
Molecular Dynamics Simulations of Folding of Supported Graphene

# publications[].label
Metal-ion effects on the polarization of metal-bound water and infrared vibrational modes of the coordinated metal center of Mycobacterium tuberculosis pyrazinamidase via quantum mechanical calculations.

# publications[].label
CALCULATED STRUCTURES AND RELATIVE STABILITIES OF FUROXAN, SOME 1,2-DINITROSOETHYLENES AND OTHER ISOMERS

# publications[].label
Single molecule detection using graphene electrodes

# publications[].label
Electronic and structural properties of oligophenylene ethynylenes on Au(111) surfaces.

# publications[].label
Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries

# publications[].label
Toward multiple-valued configurable random molecular logic units

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Simple energy corrections for precise atomization energies of CHON molecules

# publications[].label
Vibronics and plasmonics based graphene sensors.

# publications[].label
ISOELECTRONIC CHANGES IN ENERGY OF QUARK ATOMS AND MOLECULES VIA THE LEVY EQUATION

# publications[].label
DENSITY-FUNCTIONAL STUDY OF THE STRUCTURE AND SOME DECOMPOSITION REACTIONS OF THE DINITRAMIDE ANION N(NO2)(2)(-)

# publications[].label
ANOMALOUS STABILIZING AND DESTABILIZING EFFECTS IN SOME CYCLIC PI-ELECTRON SYSTEMS

# publications[].label
ChemInform Abstract: Effect of the Amine Group on Relative Bond Strengths in Cubane and Azacubanes

# publications[].label
Vibrational analysis of 1,3,3-trinitroazetidine using matrix isolation infrared spectroscopy and quantum chemical calculations

# publications[].label
Identifying receptor-ligand interactions through an ab initio approach.

# publications[].label
Electron transport through single molecules: Scattering treatment using density functional and green function theories

# publications[].label
Encoding information using molecular vibronics.

# publications[].label
A STUDY OF SMALL SYSTEMS CONTAINING H-ATOMS AND O-ATOMS USING NONLOCAL FUNCTIONALS - COMPARISONS WITH AB-INITIO AND EXPERIMENT

# publications[].label
Cracks and Dendrites in Solid Electrolyte Interphases in Lithium-Ion Nanobatteries: Molecular Dynamics Simulations

# publications[].label
Europium Effect on the Electron Transport in Graphene Ribbons

# publications[].label
Chapter 6 Ab initio and DFT for the strength of classical molecular dynamics

# publications[].label
Calculating the hydrodynamic volume of poly(ethylene oxylated) single-walled carbon nanotubes and hydrophilic carbon clusters.

# publications[].label
Modeling solid-electrolyte interfacial phenomena in silicon anodes

# publications[].label
Clustering effects on discontinuous gold film NanoCells.

# publications[].label
Reactivity of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium

# publications[].label
Molecular Dynamics Study of Interphase Solid Electrolyte/ Electrode in Li-Ion Batteries

# publications[].label
A PROPOSED INTERPRETATION OF THE DESTABILIZING EFFECT OF HYDROXYL-GROUPS ON NITROAROMATIC MOLECULES

# publications[].label
Self-assembly of DNA on a gapped carbon nanotube.

# publications[].label
Molecular dynamics study of thrombin capture by aptamers TBA26 and TBA29 coupled to a DNA origami

# publications[].label
A molecular device operating at terahertz frequencies: Theoretical simulations

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Analysis of Nano and Molecular Arrays of Negative Differential Resistance Devices for Sensing and Electronics

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
ChemInform Abstract: Lowest Energy States of Small Pd Clusters Using Density Functional Theory and Standard ab initio Methods. A Route to Understanding Metallic Nanoprobes

# publications[].label
An overview of density functional theory

# publications[].label
Chapter 1 Metalmoleculesemiconductor junctions:An ab initio analysis

# publications[].label
Systematic study of the lowest energy states of Au-n (n=1-4) using DFT

# publications[].label
Perfluorobutane sulfonic acid hydration and interactions with O2 adsorbed on Pt3.

# publications[].label
Controlled large-area lithium deposition to reduce swelling of high-energy lithium metal pouch cells in liquid electrolytes

# publications[].label
Degradation of polyvinyl alcohol under mechanothermal stretching.

# publications[].label
Density functional study of amine sensitization of nitromethane

# publications[].label
EFFECTS OF THE SIMULTANEOUS PRESENCE OF NITRO AND AMINE SUBSTITUENTS IN CUBANE AND SOME AZACUBANES

# publications[].label
Electron conduction through H-bonds in alpha-helix polypeptides

# publications[].label
Theoretical studies of carbon/Pt-X/O2 (X = Ni, Cr, Co) systems for electrocatailysis.

# publications[].label
Atomistic nature of transient and steady-state responses.

# publications[].label
Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(F-4), Nb(D-6), and Ta(F-4)

# publications[].label
COMPUTATIONAL ANALYSIS OF THE DINITRAMINE AND CHLORINE DERIVATIVES OF BENZENE AND S-TETRAZINE

# publications[].label
TOWARDS SENSING SINGLE OR A FEW BIO-MOLECULAR ARCHITECTURES: DESIGN OF FUNCTIONAL SURFACES

# publications[].label
Design and Applications of Nanomaterials for Sensors

# publications[].label
Unveiling the First Nucleation and Growth Steps of Inorganic Solid Electrolyte Interphase Components

# publications[].label
Assembly of a Noncovalent DNA Junction on Graphene Sheets and Electron Transport Characteristics

# publications[].label
Analysis of the Formation, Evolution, and Alternatives of the Solid-Electrolyte Interface in Li-Metal Batteries

# publications[].label
Theoretical research of mixed-valence transition metal complex for molecular computing

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
COMPUTATIONAL STUDY OF THE CONCERTED GAS-PHASE TRIPLE DISSOCIATIONS OF 1,3,5-TRIAZACYCLOHEXANE AND ITS 1,3,5-TRINITRO DERIVATIVE (RDX)

# publications[].label
DNA origami impedance measurement at room temperature.

# publications[].label
Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes

# publications[].label
A theoretical analysis of metal-molecule contacts.

# publications[].label
ChemInform Abstract: Revised Structures of NSubstituted Dibrominated Pyrrole Derivatives and Their Polymeric Products. Termaleimide Models with Low Optical Band Gaps.

# publications[].label
Ab initio analysis of electron transport in oligoglycines

# publications[].label
Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field.

# publications[].label
Emulation of Molecular Programmability Using Microelectronics Programmable Devices

# publications[].label
(Invited) Molecular Dynamics Simulations of Solid Electrolytes for Li-Ion Nanobatteries

# publications[].label
Calculation of intramolecular force fields from second-derivative tensors

# publications[].label
Molecular electrostatic potentials of DNA base-base pairing and mispairing.

# publications[].label
COMPARISON OF PRECISE ELECTRONIC CHARGE-DENSITIES AND ELECTROSTATIC POTENTIALS OBTAINED FROM DIFFERENT ABINITIO APPROACHES

# publications[].label
Ab initio methods for the study of molecular systems for nanometer technology: Toward the first-principles design of molecular computers

# publications[].label
ChemInform Abstract: Computational Study of the Concerted GasPhase Triple Dissociations of 1,3,5Triazacyclohexane and Its 1,3,5Trinitro Derivative (RDX).

# publications[].label
STUDY OF NANO-STRUCTURED SILICON-PHENYL NANOCLUSTERS TOWARDS SINGLE MOLECULE SENSING

# publications[].label
Computational Molecular Engineering for Nanodevices and Nanosystems

# publications[].label
ENERGETICS USING DFT - COMPARISONS TO PRECISE ABINITIO AND EXPERIMENT

# publications[].label
Transmission of vibronic signals in molecular circuits.

# publications[].label
Dendrite formation in silicon anodes of lithium-ion batteries.

# publications[].label
Adsorption of O, OH, and H2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni

# publications[].label
Polypeptides in alpha-helix conformation perform as diodes.

# publications[].label
Molecular scale electronics: A synthetic/computational approach to digital computing

# publications[].label
TOWARDS SENSING SINGLE OR A FEW BIO-MOLECULAR ARCHITECTURES: DESIGN OF FUNCTIONAL SURFACES

# publications[].label
Density functional theory for the study of single-molecule electronic systems

# publications[].label
A Quantum Chemistry Approach for the Design and Analysis of Nanosensors for Fissile Materials

# publications[].label
COMPUTATIONAL ANALYSIS OF SOME POSSIBLE INITIAL STEPS IN THE UNIMOLECULAR THERMAL DECOMPOSITIONS OF 1,3-DIAZACYCLOBUTANE AND ITS 1,3-DINITRAMINE DERIVATIVE

# publications[].label
Electrochemical Testing of Potential Molecular Devices

# publications[].label
Computational Methods in Surface and Colloid Science. Volume 89. Surfactant Science Series Edited by Magorzata Borwko (Maria Curie-Skodowska University). Dekker: New York. 2000. ix + 941 pp. $225.00. ISBN 0-8247-0323-5.

# publications[].label
Revised Structures of N-Substituted Dibrominated Pyrrole Derivatives and Their Polymeric Products. Termaleimide Models with Low Optical Band Gaps.

# publications[].label
Silica-supported gapped carbon nanotube for DNA characterization

# publications[].label
Protonation of O2 adsorbed on a Pt3 island supported on transition metal surfaces.

# publications[].label
Argon-Beam-Induced Defects in a Silica-Supported Single-Walled Carbon Nanotube

# publications[].label
Molecular dynamics simulations of the first charge of a Li-ion-Si-anode nanobattery.

# publications[].label
Quantitative equilibrium constants between CO2 and Lewis bases from FTIR spectroscopy

# publications[].label
Design of corrosion inhibitors for carbon steel materials using a combined density functional theory - Green's function approach

# publications[].label
Direct approach for the electron transport through molecules.

# publications[].label
Synthesis, Crystal Structure, Photophysical Properties, and DFT Calculations of a Bis(tetrathia-calix[4]arene) Tetracadmium Complex

# publications[].label
Anomalous energy effects associated with the presence of aza nitrogens and nitro substituents in some strained systems

# publications[].label
Coupling of mechanical and electronic properties of carbon nanotubes.

# publications[].label
Balancing Solvation: Stabilizing Lithium Metal Batteries via Optimized Cosolvents in Ionic-liquid Electrolytes

# publications[].label
The nanocell: A chemically assembled molecular electronic circuit

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
AVERAGE LOCAL IONIZATION ENERGIES COMPUTED ON THE SURFACES OF SOME STRAINED MOLECULES

# publications[].label
Formation and Growth Mechanisms of Solid-Electrolyte lnterphase Layers in Rechargeable Batteries

# publications[].label
Ab initio analysis of electron currents in thioalkanes

# publications[].label
PMMA-Assisted Plasma Patterning of Graphene

# publications[].label
Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study.

# publications[].label
EFFECT OF THE AMINE GROUP ON RELATIVE BOND STRENGTHS IN CUBANE AND AZACUBANES

# publications[].label
Molecular dynamics simulations of the vibrational signature transfer from a glycine peptide chain to nanosized gold clusters

# publications[].label
Nanomaterials: Design and Simulation Preface

# publications[].label
Structure and energetics of small iron clusters.

# publications[].label
Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics.

# publications[].label
Systematic study of the lowest En states of Au <inf>n</inf> (n = 1-4) using DFT

# publications[].label
Electrochemical Testing of Potential Molecular Devices

# publications[].label
Electrochemical Testing of Potential Molecular Devices

# publications[].label
Theoretical study of a molecular resonant tunneling diode

# publications[].label
Theoretical interpretation of switching in experiments with single molecules.

# publications[].label
Encoding and transport of information in molecular and biomolecular systems

# publications[].label
Negative differential resistance in metallic and semiconducting clusters

# publications[].label
Molecular-based processing and transfer of information in the terahertz domain for military and security applications

# publications[].publisher
SPIE, the international society for optics and photonics

# publications[].label
Transverse electronic transport in double-stranded DNA nucleotides.

# publications[].label
CO2 Capture and Separations Using MOFs: Computational and Experimental Studies.

# publications[].label
Classical and Quantum Analysis of Lithium Anodes in Nanobattery Models

# publications[].label
Encoding and transport of information in molecular and biomolecular systems

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Creating covalent bonds between Cu and C at the interface of metal/open-ended carbon nanotubes

# publications[].label
Electrical Characteristics of Cobalt Phthalocyanine Complexes Adsorbed on Graphene

# publications[].label
ChemInform Abstract: Calculated Structures, Relative Energies and Electrostatic Potentials of Some Tetraaza Cyclic Systems (I)(V).

# publications[].label
Intensity enhancement of the vibrational spectrum of oxygen when attached to a platinum nanocluster.

# publications[].label
ChemInform Abstract: Anomalous Energy Effects in Some Aliphatic and Alicyclic Aza Systems and Their Nitro Derivatives.

# publications[].label
Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation

# publications[].label
Density functional theory and molecular dynamics study of the uranyl ion (UO).

# publications[].label
Electron transport study through SEI layer formed on Si anodes

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Ion Pairing, Clustering and Transport in a LiFSI-TMP Electrolyte as Functions of Salt Concentration using Molecular Dynamics Simulations

# publications[].label
Strategies towards enabling lithium metal in batteries: interphases and electrodes

# publications[].label
Vibrational study of a molecular device using molecular dynamics simulations.

# publications[].label
Electronic structure and electron transport characteristics of a cobalt complex

# publications[].label
Analysis of Solid-State Electrolytes for Li-Ion Batteries Using a Multiscale Molecular Dynamics Approach

# publications[].label
C-H BOND-DISSOCIATION OF ACETYLENE - LOCAL DENSITY FUNCTIONAL CALCULATIONS

# publications[].label
TERAHERTZ SIGNAL TRANSMISSION IN MOLECULAR SYSTEMS

# publications[].label
Density-functional investigation of some decomposition routes of methyl nitrate

# publications[].label
CNT carriers for a high affinity bispecific anti-HER2 antibody based on trastuzumaband pertuzumab Fabs

# publications[].label
A theory-guided approach to molecular electronics

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Solid Electrolyte Interphase Formation at the Ionic Liquid ElectrolyteLithium-Metal Interface Using an Ab Initio Molecular Dynamics Approach

# publications[].label
Chapter 1 Electrical characteristics of bulk-molecule interfaces

# publications[].label
Analysis of a dinitro-based molecular device

# publications[].label
Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics

# publications[].label
Nanocell: The possible solution for Moore's law

# publications[].label
MIXED-VALENCE TRANSITION METAL COMPLEX BASED INTEGRAL ARCHITECTURE FOR MOLECULAR COMPUTING (I): ATTACHMENT OF LINKER MOLECULE TO SILICON (100) - 21 SURFACE

# publications[].label
Transfer of signatures from the vibrational spectrum of benzene to a silicon complex

# publications[].label
Local reactivity of O2 with Pt3 on Co3Pt and related backgrounds.

# publications[].label
Ab Initio Molecular Dynamics of Li-Metal Anode in a Phosphate-Based Electrolyte: Solid Electrolyte Interphase Evolution

# publications[].label
STRUCTURE OF TRANS-RH(PH3)(2)(CO)X (X=F, CL) USING HARTREE-FOCK MBPT(2) AND DENSITY-FUNCTIONAL THEORY

# publications[].label
An ab initio approach to the calculation of current-voltage characteristics of programmable molecular devices

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs.

# publications[].label
Structure and Reactivity of Alucone-Coated Films on Si and Li(x)Si(y) Surfaces.

# publications[].label
Density Functional Calculations of Heats of Reaction

# publications[].label
GAUSSIAN-2 AND DENSITY FUNCTIONAL-STUDIES OF H2N-NO2 DISSOCIATION, INVERSION, AND ISOMERIZATION

# publications[].label
Density functional analysis of a decomposition of 4-nitro-1,2,3-triazole through the evolution of N-2

# publications[].label
THEORETICAL ANALYSES OF O(2)/H(2)O SYSTEMS UNDER NORMAL AND SUPERCRITICAL CONDITIONS

# publications[].label
Light-activated molecular conductivity in the photoreactions of vitamin D3.

# publications[].label
DFT Study of Nickel: Towards the MD Simulation of the Nickel-Water Interface

# publications[].label
Graphene Signal Mixer for Sensing Applications

# publications[].label
The analysis, design, and simulation of molecular electronic devices using ab initio based methods: The negative differential resistance

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
CONFORMATION-DEPENDENT EFFECTS OF THE NITRO-GROUP UPON SOME STRAINED TERTIARY C-C BONDS

# publications[].label
Design of Nanosensors for Fissile Materials in Nuclear Waste Water

# publications[].label
Molecular dynamics simulations of signal transmission through a glycine peptide chain.

# publications[].label
First-Principles Theoretical Methods for the Calculation of Electronic Charge Densities and Electrostatic Potentials

# publications[].label
A Theoretical-Experimental Approach for the Design of Biomimetic Materials for Electrochemical Sensing

# publications[].label
Electrolyte Composition Effects on the Formation of the Solid Electrolyte Interphases of Li-Metal Batteries: A Molecular Dynamics Study

# publications[].label
SCMEH-MO calculations on lanthanide systems V. A comparison of DFT and SCMEH-MO methods on Nd(CO)(6)

# publications[].label
Mechanism of carbon nanotubes unzipping into graphene ribbons.

# publications[].label
ANALYSIS OF DIFFERENT COMPUTATIONAL TREATMENTS OF HIGHLY STRAINED MOLECULES

# publications[].label
ENERGY BARRIERS OF SYMMETRY-FORBIDDEN REACTIONS - LOCAL DENSITY FUNCTIONAL CALCULATIONS

# publications[].label
Energetics of ammonium dinitramide decomposition steps

# publications[].label
APPLICATION OF DENSITY FUNCTIONAL THEORY TO THE STUDY AND DESIGN OF MOLECULAR ELECTRONIC DEVICES: THE METAL-MOLECULE INTERFACE

# publications[].label
Creation, Evolution, and Characterization of SEI in Li-Metal Batteries Using Ab Initio Techniques

# publications[].label
Terahertz signal transmission in molecular systems

# publications[].label
A COMPUTATIONAL STUDY OF THE STRUCTURES AND ELECTROSTATIC POTENTIALS OF SOME AZINES AND NITROAZINES

# publications[].label
DFT-MD study of the structure and dynamics of aqueous solutions on metallic surfaces.

# publications[].label
Program for the Analysis of Molecular Arrays of Highly Nonlinear Devices

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Molecular Jackhammers Eradicate Cancer Cells by Vibronic-Driven Action

# publications[].label
Harmonic force field for glycine oligopeptides

# publications[].label
Single Electron Transistor-Tunable Tunnel Barrier Based Non-Volatile Memory

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
DNA-CNT Interactions and Gating Mechanism Using MD and DFT

# publications[].label
Ab initio analysis of electron currents through benzene, naphthalene, and anthracene nanojunctions

# publications[].label
A DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE OF LIQUID NITROMETHANE

# publications[].label
Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces

# publications[].label
Platinum testbeds: interaction with oxygen.

# publications[].label
A toolbox for spintronics: Ab-initio evidence of a carbon nanotube-based material for spin-polarized electron transport

# publications[].label
Molecular biosensor based on a coordinated iron complex.

# publications[].label
Density functional theory: Further applications

# publications[].label
Energy correctors for accurate prediction of molecular energies.

# publications[].label
Electron Transport Properties through Graphene Oxide-Cobalt Phthalocyanine Complexes

# publications[].label
Impedance measurements on a DNA junction.

# publications[].label
Dinitropyridine molecule: A potential molecular switch.

# publications[].label
ENERGY CHANGES ASSOCIATED WITH SOME DECOMPOSITION STEPS OF 1,3,3-TRINITROAZETIDINE - A NONLOCAL DENSITY-FUNCTIONAL STUDY

# publications[].label
Doping Effects in the Charge Transport of Graphene-Porphyrins

# publications[].label
Single-point acupuncture and physiotherapy for the treatment of painful shoulder: a multicentre randomized controlled trial.

# publications[].label
1ST-PRINCIPLES THEORETICAL METHODS FOR THE CALCULATION OF ELECTRONIC CHARGE-DENSITIES AND ELECTROSTATIC POTENTIALS

# publications[].label
Chemical and mechanical degradation and mitigation strategies for Si anodes

# publications[].label
Mixed-valence transition metal complex based integral architecture for molecular computing (I): Attachment of linker molecule to silicon (100)-2x1 surface

# publications[].label
Ab Initio Analysis of Silicon Nano-Clusters

# publications[].label
Mechanism of Plasmon-Driven Molecular Jackhammers in Mechanical Opening and Disassembly of Membranes

# publications[].label
Nanometer-size conducting and insulating molecular devices

# publications[].label
Use of Density Functional Methods To Compute Heats of Reactions

# publications[].label
Encoding and transport of information in molecular and biomolecular systems

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Theoretical interpretation of conductivity measurements of a thiotolane sandwich. A molecular scale electronic controller

# publications[].label
Nano-detectors using molecular circuits operating at THz frequencies

# publications[].publisher
SPIE, the international society for optics and photonics

# publications[].label
Reactivity of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium

# publications[].label
In Silico Assembly of Carbon-Based Nanodevices

# publications[].label
Spectroscopic and Photophysical Studies of Charge-Transfer in a Cd-8 Thiolate Cluster Complex Containing a Coordinated N-Methyl-4,4 '-bipyridinium Ligand

# publications[].label
Ab Initio Analysis and Harmonic Force Fields of Gallium Nitride Nanoclusters

# publications[].label
Molecular devices operating at terahertz frequencies: Theoretical simulations and perspectives

# publications[].publisher
SPIE, the international society for optics and photonics

# publications[].label
AN ANALYSIS OF MOLECULAR ELECTROSTATIC POTENTIALS OBTAINED BY A LOCAL DENSITY FUNCTIONAL-APPROACH

# publications[].label
COMPUTATIONAL DETERMINATION OF THE STRUCTURES AND SOME PROPERTIES OF TETRAHEDRANE, PRISMANE, AND SOME OF THEIR AZA ANALOGS

# publications[].label
Molecular jackhammers eradicate cancer cells by vibronic-driven action.

# publications[].label
Direct in-situ measurement of electrical properties of solid electrolyte  interphase on lithium metal anode

# publications[].label
ChemInform Abstract: Computational Determination of the Structures and Some Properties of Tetrahedrane, Prismane, and Some of Their Aza Analogues

# publications[].label
Graphene Ribbon Devices from Unzipped Carbon Nanotubes

# publications[].label
Relative Bond Strengths in Tetrahedrane, Prismane, and Some of Their Aza Analogs

# publications[].label
Effects of trimethylaluminium and tetrakis(ethylmethylamino) hafnium in the early stages of the atomic-layer-deposition of aluminum oxide and hafnium oxide on hydroxylated GaN nanoclusters.

# publications[].label
Localized high concentration electrolyte behavior near a lithium-metal anode surface

# publications[].label
Practical aspects of electron transport through single molecules

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Graphene terahertz generators for molecular circuits and sensors.

# publications[].label
Vibronics: Novel moletronics system operating in terahertz

# publications[].label
Performance of multiplicity-based energy correctors for molecules containing second-row elements.

# publications[].label
STUDY OF NANO-STRUCTURED SILICON-PHENYL NANOCLUSTERS TOWARDS SINGLE MOLECULE SENSING

# publications[].label
Design of corrosion inhibitors for carbon steel materials using a combined density functional theory - Green's function approach

# publications[].label
Solid electrolyte interphase formation between the Li0.29La0.57TiO3 solid-state electrolyte and a Li-metal anode: an ab initio molecular dynamics study.

# publications[].label
Reaction energetics of tetrahedrane and other hydrocarbons: Ab initio and density functional treatments

# publications[].label
Transversal Characteristics Of Dna Devices

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
A programmable molecular diode driven by charge-induced conformational changes.

# publications[].label
Nanomicrointerface to read molecular potentials into current-voltage based electronics.

# publications[].label
Electron Transport in Graphene-Based Nanosensors for Eu(III) Detection

# publications[].label
ChemInform Abstract: Effects of the Simultaneous Presence of Nitro and Amine Substituents in Cubane and Some Azacubanes.

# publications[].label
DNA sensor for sequencing and mismatches based on electron transport through Watson-Crick and non-Watson-Crick base pairs

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Fullerene binding effects in Al(III)/Zn(II) Porphyrin/Phthalocyanine photophysical properties and charge transport.

# publications[].label
Molecular alligator clips for single molecule electronics. Studies of group 16 and isonitriles interfaced with Au contacts

# publications[].label
The effects of contact structures on the electron transport characteristics of Au-Si interfaces

# publications[].label
Theoretical analysis of complementary molecular memory devices

# publications[].label
Direct in situ measurements of electrical properties of solid-electrolyte interphase on lithium metal anodes.

# publications[].label
CALCULATION OF MOLECULAR GEOMETRIES AND ENERGIES BY A LOCAL DENSITY FUNCTIONAL-APPROACH

# publications[].label
ZnO-Paper Based Photoconductive UV Sensor

# publications[].label
DENSITY-FUNCTIONAL AND AB-INITIO COMPUTATIONAL STUDIES OF PALLADIUM CLUSTERS

# publications[].label
Li-Metal Anode in Dilute Electrolyte Lifsi/TMP: Electrochemical Stability Using Ab-Initio and Classical MD Simulations

# publications[].label
ANOMALOUS ENERGY EFFECTS ASSOCIATED WITH THE PRESENCE OF AZA NITROGENS AND NITRO SUBSTITUENTS IN SOME STRAINED SYSTEMS

# publications[].label
Highly Reversible Aqueous Zinc Batteries enabled by ZincophilicZincophobic Interfacial Layers and Interrupted HydrogenBond Electrolytes

# publications[].label
Molecular Dynamics Simulations of Ion-Bombarded Graphene

# publications[].label
SOME APPLICATIONS OF LOCAL DENSITY FUNCTIONAL THEORY TO THE CALCULATION OF REACTION ENERGETICS

# publications[].label
Calculated Structures, Relative Energies and Electrostatic Potentials of Some Tetraaza Cyclic Systems

# publications[].label
Scenarios for molecular-level signal processing

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Density functional theory study of copper clusters

# publications[].label
Towards the design of programmable self-assembled DNA-carbon nanotubes: An approach to nanobiotronics

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Density functional calculations of reaction energetics.

# publications[].label
Electronegativities and isoelectronic energy and electronegativity differences for monatomic systems with nonintegral nuclear charges: Local-spin-density-functional calculations.

# publications[].label
Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni

# publications[].label
Molecular and Nano Electronics: Analysis, Design and Simulation Preface

# publications[].label
Molecular electrostatic potential devices on graphite and silicon surfaces.

# publications[].label
Density functional studies of decomposition processes of energetic molecules

# publications[].label
Rotation Kinetics of Molecular Motors Influence Their Ability to Kill Cancer Cells and Induce Cellular Calcium Signaling.

# publications[].label
Theoretical interpretation of intrinsic line widths observed in inelastic electron tunneling scattering experiments

# publications[].label
Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations

# publications[].label
Atomistic nature of transient and steady-state responses

# publications[].label
Moletronics modeling toward molecular potentials

# publications[].label
Ab Initio Analysis of the Interactions of GaN Clusters with Oxygen and Water

# publications[].label
Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations

# publications[].label
Harmonic force field for nitro compounds.

# publications[].label
Chapter 4 Analysis of programmable molecular electronic systems

# publications[].label
Energetics and Vibronics Analyses of the Enzymatic Coupled Electron-Proton Transfer From NfsA Nitroreductase to Trinitrotoluene

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# publications[].label
Ab Initio Study of the Interface of the Solid-State Electrolyte Li9N2Cl3 with a Li-Metal Electrode

# publications[].label
MOLECULAR-DYNAMICS SIMULATION OF LIQUID NITROMETHANE SHOCKED TO 143 KBAR

# publications[].label
Application of Z-dependent perturbation theory to autoionizing states of heliumlike atoms: Feshbach projection method.

# publications[].label
CS2 Removal from C-5 Distillates by Reactive Molecular Dynamics Simulations

# publications[].label
Systematic study of the lowest energy states of Pd, Pd2, and Pd3

# publications[].label
Electronic structure and electron transport characteristics of a cobalt complex.

# publications[].label
Nanobatteries for the Development of New Materials for Anodes

# publications[].label
COMPUTATIONAL STUDY OF RELATIVE BOND STRENGTHS AND STABILITIES OF A SERIES OF AMINE AND NITRO-DERIVATIVES OF TRIPRISMANE AND SOME AZATRIPRISMANES

# publications[].label
Light activation of the isomerization and deprotonation of the protonated Schiff base retinal.

# publications[].label
Effect of metal adsorption on the band structure of semiconducting nanotubes

# publications[].label
Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix

# publications[].label
COMPUTATIONAL ANALYSIS OF THE STRUCTURES, BOND PROPERTIES, AND ELECTROSTATIC POTENTIALS OF SOME NITROTETRAHEDRANES AND NITROAZATETRAHEDRANES

# publications[].label
Systematic study of the lowest energy states of Pd, Pd-2, and Pd-3

# publications[].label
Cascade configuration of logical gates processing information encoded in molecular potentials

# publications[].label
Z-TRANSITION STATE CALCULATIONS OF ENERGY CHANGES AND ELECTROSTATIC POTENTIALS IN ISOELECTRONIC ATOMS AND MOLECULES

# publications[].label
ANOMALOUS ENERGY EFFECTS IN SOME ALIPHATIC AND ALICYCLIC AZA SYSTEMS AND THEIR NITRO-DERIVATIVES

# publications[].label
ChemInform Abstract: Density Functional Studies of Decomposition Processes of Energetic Molecules

# publications[].label
Biatomic substrates for bulk-molecule interfaces: the PtCo-oxygen interface.

# publications[].label
DFT study of nano zinc/copper voltaic cells.

# publications[].label
APPLICATION OF LOCAL DENSITY FUNCTIONAL THEORY TO THE STUDY OF CHEMICAL-REACTIONS

# publications[].label
COMPUTATIONAL STUDY OF THE STRUCTURE OF DINITRAMINIC ACID, HN(NO2)(2), AND THE ENERGETICS OF SOME POSSIBLE DECOMPOSITION STEPS

# publications[].label
Quantum current-voltage relation for a single electron

# publications[].label
ChemInform Abstract: Computational Study of Relative Bond Strengths and Stabilities of a Series of Amine and Nitro Derivatives of Triprismane and Some Azatriprismanes

# publications[].label
Solvation of actinide salts in water using a polarizable continuum model.

# publications[].label
Adsorption and dissociation of H2O2 on Pt and Pt-alloy clusters and surfaces.

# publications[].label
Some Recent Studies on the Local Reactivity of O-2 on Pt-3 Nanoislands Supported on Mono- and Bi-Metallic Backgrounds

# publications[].label
DOES ANTIAROMATICITY IMPLY NET DESTABILIZATION

# publications[].label
Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

# publications[].label
Determination of precise harmonic force constants for alanine polypeptides

# publications[].label
Properties of small bimetallic Ni-Cu clusters

# publications[].label
Computational Chemistry Analysis of Hydrodesulfurization Reactions Catalyzed by Molybdenum Disulfide Nanoparticles

# publications[].label
Search for minimum molecular programmable units

# publications[].publisher
Institute of Electrical and Electronics Engineers (IEEE)

# researcherOn[].awardedBy.label
United States Department of Energy - (Washington D.C., District of Columbia, United States)

# researcherOn[].label
Identification of Efficient and Stable Solid-Solid Electrochemical Interfaces for Li-S Batteries

# researcherOn[].awardedBy.label
United States Department of Energy - (Washington D.C., District of Columbia, United States)

# researcherOn[].label
Understanding and Strategies for Controlled Interfacial Phenomena in Lithium-Ion Batteries and Beyond

# researcherOn[].awardedBy.label
United States Department of Energy - (Washington D.C., District of Columbia, United States)

# researcherOn[].awardedBy.preferredLabel
DOE-Office of Energy Efficiency and Renewable Energy-EERE

# streetAddress
Texas A&M University; Chemical Engineering; 3122 TAMU

# organizations[]
Texas A&M Engineering Experiment Station (TEES)

# schools[]
Texas A&M Engineering Experiment Station (TEES)

# etdChairOf[].label
Salazar Zarzosa, Pablo F. (2009-05). Analysis of Binding Affinity in Drug Design Based on an Ab-initio Approach. Master's Thesis.

# etdChairOf[].label
Kumar, Narendra (2016-05). Atomistic Approaches for the Analysis, Design, and Simulation of Nanosensors and Nanocatalysts. Doctoral Dissertation.

# etdChairOf[].label
Bobadilla Llerena, Alfredo Douglas (2014-12). On The Assembly of Nanodevices. Doctoral Dissertation.

# etdChairOf[].label
Shenoy, Sukesh (2003-05). Design, simulation and analysis of a molecular nano-sensor operating at terahertz frequencies for energetic materials.. Master's Thesis.

# etdChairOf[].label
Wang, Michael Wei-Lueng (2003-05). An ab-initio analysis of bimetallic oligoaniline molecular junctions. Master's Thesis.

# etdChairOf[].label
Agapito, Luis Alberto (2006-05). Conductance states  of molecular junctions for encoding binary information: a computational approach. Doctoral Dissertation.

# etdChairOf[].label
Bellido Sosa, Edson (2011-12). Computational Study of the Development of Graphene Based Devices. Master's Thesis.

# etdChairOf[].label
Cristancho Albarracin, Dahiyana (2014-05). Ab Initio Study of Nanostructures for Energy Storage. Master's Thesis.

# etdChairOf[].label
Coan, Mary (2012-08). Impact of Chemical States on the Effective Work Function of Metal Gate and High-kappa Dielectric Materials on Novel Heterostructures. Doctoral Dissertation.

# etdChairOf[].label
Rangel, Norma Lucia (2011-05). Theoretical-Experimental Molecular Engineering to Develop Nanodevices for Sensing Science. Doctoral Dissertation.

# etdChairOf[].label
Ma, Yuefei (2003-05). Analysis of programmable molecular electronic systems. Doctoral Dissertation.