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Comparative Theoretical Study of the Chemistry of Hydrogen Sulfide on Cu(100) and Au(100): Implications for Sulfur Tolerance of Water Gas Shift Nanocatalysts
Qian-Lin Tang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Scalable water splitting on particulate photocatalyst sheets with a solar-to-hydrogen energy conversion efficiency exceeding 1%
Qian Wang et al.
NATURE MATERIALS (2016)
Monte-Carlo modelling of nano-material photocatalysis: bridging photocatalytic activity and microscopic charge kinetics
Baoshun Liu
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Hydrogen production from renewable and sustainable energy resources: Promising green energy carrier for clean development
Seyed Ehsan Hosseini et al.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS (2016)
Solar water splitting by photovoltaic-electrolysis with a solar-to-hydrogen efficiency over 30%
Jieyang Jia et al.
NATURE COMMUNICATIONS (2016)
In situ fabrication of highly crystalline CdS decorated Bi2S3 nanowires (nano-heterostructure) for visible light photocatalyst application
Rajendra P. Panmand et al.
RSC ADVANCES (2016)
First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2 anatase (001) surface
Naeem Shahzad et al.
RSC ADVANCES (2016)
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle et al.
NPJ COMPUTATIONAL MATERIALS (2016)
Perspective: Materials informatics and big data: Realization of the fourth paradigm of science in materials science
Ankit Agrawal et al.
APL MATERIALS (2016)
Molecular dynamics study of water over Pt/TiO2 Surfaces
Srinivas Mushnoori et al.
MATERIALS TODAY-PROCEEDINGS (2016)
Adsorption and dissociation of H2S on Mo2C(001) surface-A first-principle study
Dianling Fu et al.
APPLIED SURFACE SCIENCE (2015)
Photocatalytic hydrogen evolution from aqueous solutions of Na2S/Na2SO3 under visible light irradiation on CuS/Cd0.3Zn0.7S and NizCd0.3Zn0.7S1+z
Dina V. Markovskaya et al.
CHEMICAL ENGINEERING JOURNAL (2015)
First-principles study of H2S adsorption and dissociation on Mo(110)
Haijun Luo et al.
COMPUTATIONAL MATERIALS SCIENCE (2015)
Electronic spectra from TDDFT and machine learning in chemical space
Raghunathan Ramakrishnan et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Review of material design and reactor engineering on TiO2 photocatalysis for CO2 reduction
Oluwafunmilola Ola et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS (2015)
Modeling the Water Splitting Activity of a TiO2 Rutile Nanoparticle
Enrico Berardo et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0
Tao Cheng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
What Makes the Photocatalytic CO2 Reduction on N-Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics
Alexey V. Akimov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
In-situ preparation of N-TiO2/graphene nanocomposite and its enhanced photocatalytic hydrogen production by H2S splitting under solar light
Ashwini P. Bhirud et al.
NANOSCALE (2015)
Density functional theory: Its origins, rise to prominence, and future
R. O. Jones
REVIEWS OF MODERN PHYSICS (2015)
Investigation on adsorption and decomposition of H2S on Pd (100) surface: A DFT study
Zhao Jiang et al.
SURFACE SCIENCE (2015)
A stable Bi2S3 quantum dot-glass nanosystem: size tuneable photocatalytic hydrogen production under solar light
Sunil R. Kadam et al.
RSC ADVANCES (2015)
Theoretical investigation of H2S removal on γ-Al2O3 surfaces of different hydroxyl coverage
Rui-Peng Ren et al.
RSC ADVANCES (2015)
A first principles study of H2S adsorption and decomposition on a Ge(100) surface
Tsung-Fan Teng et al.
RSC ADVANCES (2015)
Hierarchical CdS nanostructure by Lawesson's reagent and its enhanced photocatalytic hydrogen production
Vikram U. Pandit et al.
RSC ADVANCES (2015)
Semiconductor-based photocatalytic CO2 conversion
Michal Marszewski et al.
MATERIALS HORIZONS (2015)
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Scott Kirklin et al.
npj Computational Materials (2015)
Adsorption and dissociation of H2S on Mo(100) surface by first-principles study
Haijun Luo et al.
APPLIED SURFACE SCIENCE (2014)
DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene
Hong-ping Zhang et al.
APPLIED SURFACE SCIENCE (2014)
Insight into the adsorption and decomposition mechanism of H2S on clean and S-covered Au (100) surface: A theoretical study
Zhao Jiang et al.
APPLIED SURFACE SCIENCE (2014)
Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting
Takashi Hisatomi et al.
CHEMICAL SOCIETY REVIEWS (2014)
Semiconductor heterojunction photocatalysts: design, construction, and photocatalytic performances
Huanli Wang et al.
CHEMICAL SOCIETY REVIEWS (2014)
Nonadiabatic Molecular Dynamics Based on Trajectories
Felipe Franco de Carvalho et al.
ENTROPY (2014)
What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?
Michael G. Mavros et al.
INORGANIC CHEMISTRY (2014)
Decomposition of hydrogen sulfide (H2S) on Ni(100) and Ni3Al(100) surfaces from first-principles
Juan Martin Hernandez et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2014)
Perspective: Fifty years of density-functional theory in chemical physics
Axel D. Becke
JOURNAL OF CHEMICAL PHYSICS (2014)
Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description
Enrico Berardo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Water on Titanium Dioxide Surface: A Revisiting by Reactive Molecular Dynamics Simulations
Liangliang Huang et al.
LANGMUIR (2014)
DFT study on the adsorption and dissociation of hydrogen sulfide on MgO nanotube
Zargham Bagheri et al.
STRUCTURAL CHEMISTRY (2014)
The adsorption and dissociation of H2S on Cu(100) surface: A DTF study
Shenghui Chen et al.
SURFACE SCIENCE (2014)
Environmentally benign enhanced hydrogen production via lethal H2S under natural sunlight using hierarchical nanostructured bismuth sulfide
U. V. Kawade et al.
RSC ADVANCES (2014)
DFT study on the effects of defect and metal-doping on the decomposition of H2S on the α-Fe2O3(0001) surface
Lixia Ling et al.
RSC ADVANCES (2014)
Photocatalytic Reduction of CO2 on TiO2 and Other Semiconductors
Severin N. Habisreutinger et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides
Peilin Liao et al.
CHEMICAL SOCIETY REVIEWS (2013)
H2S-Mediated Thermal and Photochemical Methane Activation
Jonas Baltrusaitis et al.
CHEMPHYSCHEM (2013)
Computational Approaches to the Chemical Conversion of Carbon Dioxide
Daojian Cheng et al.
CHEMSUSCHEM (2013)
Template-Free Synthesis of Nanostructured CdxZn1-xS with Tunable Band Structure for H2 Production and Organic Dye Degradation Using Solar Light
Sunil N. Garaje et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2013)
DFT study on the sulfurization mechanism during the desulfurization of H2S on the ZnO desulfurizer
Lixia Ling et al.
FUEL PROCESSING TECHNOLOGY (2013)
A density functional theory study on the interaction mechanism between H2S and the α-Fe2O3(0001) surface
Jiajia Song et al.
FUEL PROCESSING TECHNOLOGY (2013)
Thermal efficiency evaluation of the thermochemical H2S splitting cycle for the hydrogen and sulfur production
Yanwei Zhang et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2013)
H2S splitting on Cu(110): Insight from combined periodic density functional theory calculations and microkinetic simulation
Qian-Lin Tang
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Predicting a new photocatalyst and its electronic properties by density functional theory
Pranab Sarker et al.
JOURNAL OF APPLIED PHYSICS (2013)
Theoretical study on copper's energetics and magnetism in TiO2 polymorphs
M. Hussein. N. Assadi et al.
JOURNAL OF APPLIED PHYSICS (2013)
Undesired Role of Sacrificial Reagents in Photocatalysis
Jenny Schneider et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Nonadiabatic Dynamics of Positive Charge during Photocatalytic Water Splitting on GaN(10-10) Surface: Charge Localization Governs Splitting Efficiency
Alexey V. Akimov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Nanostructured N-doped TiO2 marigold flowers for an efficient solar hydrogen production from H2S
Nilima S. Chaudhari et al.
NANOSCALE (2013)
Photocatalytic hydrogen production
V. Preethi et al.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2013)
Electronic structure study of N, O related defects in GaP for photoelectrochemical applications
Muhammad N. Huda et al.
JOURNAL OF MATERIALS CHEMISTRY A (2013)
Heterogeneous Photocatalysis: Recent Advances and Applications
Alex Omo Ibhadon et al.
CATALYSTS (2013)
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain et al.
APL MATERIALS (2013)
Photocatalytic Overall Water Splitting Promoted by an alpha-beta phase Junction on Ga2O3
Xiang Wang et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
Production of hydrogen and sulfur from hydrogen sulfide assisted by nonthermal plasma
E. Linga Reddy et al.
APPLIED ENERGY (2012)
A mechanistic study of H2S adsorption and dissociation on Cu2O(111) surfaces: Thermochemistry, reaction barrier
Riguang Zhang et al.
APPLIED SURFACE SCIENCE (2012)
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
Stefano Curtarolo et al.
COMPUTATIONAL MATERIALS SCIENCE (2012)
Eco-friendly solar light driven hydrogen production from copious waste H2S and organic dye degradation by stable and efficient orthorhombic CdS quantum dots-GeO2 glass photocatalyst
Sanjay K. Apte et al.
GREEN CHEMISTRY (2012)
An eco-friendly, highly stable and efficient nanostructured p-type N-doped ZnO photocatalyst for environmentally benign solar hydrogen production
Ashwini P. Bhirud et al.
GREEN CHEMISTRY (2012)
Perspective on density functional theory
Kieron Burke
JOURNAL OF CHEMICAL PHYSICS (2012)
Influence of Step Defects on the H2S Splitting on Copper Surfaces from First-Principles Microkinetic Modeling
Qian-Lin Tang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
First-Principles Assessment of H2S and H2O Reaction Mechanisms and the Subsequent Hydrogen Absorption on the CeO2(111) Surface
Dario Marrocchelli et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
A first-principles study of H2S adsorption and dissociation on the AlN nanotube
Javad Beheshtian et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2012)
Ecofriendly hydrogen production from abundant hydrogen sulfide using solar light-driven hierarchical nanostructured ZnIn2S4 photocatalyst
Nilima S. Chaudhari et al.
GREEN CHEMISTRY (2011)
Photocatalytic water splitting using semiconductor particles: History and recent developments
Kazuhiko Maeda
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS (2011)
Molecular Insight into the Adsorption of H2S in the Flexible MIL-53(Cr) and Rigid MIL-47(V) MOFs: Infrared Spectroscopy Combined to Molecular Simulations
Lomig Hamon et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Application of Density Functional Theory and Photoelectron Spectra to the Adsorption and Reaction of H2S on Si (100)
Tsung-Fan Teng et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Photocatalytic decomposition of H2S to produce H2 over CdS nanoparticles formed in HY-zeolite pore
Xue-feng Bai et al.
RENEWABLE ENERGY (2011)
Hierarchical ZnS-In2S3-CuS Nanospheres with Nanoporous Structure: Facile Synthesis, Growth Mechanism, and Excellent Photocatalytic Activity
Yingxuan Li et al.
ADVANCED FUNCTIONAL MATERIALS (2010)
Photocatalytic performance of tetragonal and cubic β-In2S3 for the water splitting under visible light irradiation
Xianliang Fu et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2010)
Advances in selective conversions by heterogeneous photocatalysis
Giovanni Palmisano et al.
CHEMICAL COMMUNICATIONS (2010)
Solar hydrogen: fuel of the near future
Mario Pagliaro et al.
ENERGY & ENVIRONMENTAL SCIENCE (2010)
Enhanced photocatalytic hydrogen evolution under visible light over Cd1-xZnxS solid solution with cubic zinc blend phase
Lu Wang et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Titania-water interactions: a review of theoretical studies
Chenghua Sun et al.
JOURNAL OF MATERIALS CHEMISTRY (2010)
Recent progress on photocatalytic and photoelectrochemical water splitting under visible light irradiation
Ryu Abe
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS (2010)
Theoretical Study of H2S Dissociation and Sulfur Oxidation on a W(111) Surface
Shih-Feng Peng et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
A Theoretical Study of CO2 Anions on Anatase (101) Surface
Haiying He et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Band-Engineered Bismuth Titanate Pyrochlores for Visible Light Photocatalysis
Sankaran Murugesan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Modeling Localized Photoinduced Electrons in Rutile-TiO2 Using Periodic DFT plus U Methodology
Abdesslem Jedidi et al.
LANGMUIR (2010)
Shape-Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?
Younan Xia et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Nanospheres and nanorods structured Fe2O3 and Fe2-xGaxO3 photocatalysts for visible-light mediated (λ ≥ 420 nm) H2S decomposition and H2 generation
Esakkiappan Subramanian et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2009)
Visible-light-driven hydrogen production with extremely high quantum efficiency on Pt-PdS/CdS photocatalyst
Hongjian Yan et al.
JOURNAL OF CATALYSIS (2009)
Modeling Hydrogen Sulfide Adsorption on Mo-Edge MoS2 Surfaces under Solid Oxide Fuel Cell Conditions
Natasha M. Galea et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Density Functional Theory Study of the Adsorption and Reaction of H2S on TiO2 Rutile (110) and Anatase (101) Surfaces
Wen-Fei Huang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
First-Principle Calculations of Solvated Electrons at Protic Solvent-TiO2 Interfaces with Oxygen Vacancies
Takanori Koitaya et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Ab Initio Nonadiabatic Molecular Dynamics of Wet-Electrons on the TiO2 Surface
Sean A. Fischer et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Direct splitting of H2S into H2 and S on CdS-based photocatalyst under visible light irradiation
Guijun Ma et al.
JOURNAL OF CATALYSIS (2008)
Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II
Eduardo M. Sproviero et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Electrolytic splitting of H(2)S using CsHSO(4) membrane
Jonathan Mbah et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2008)
DFT Study of Dissociative Adsorption of Hydrogen Sulfide on Cu(111) and Au(111)
P. N. Abufager et al.
LANGMUIR (2008)
H2S dissociation on the Fe(100) surface:: An ab initio molecular dynamics study
Michelle J. S. Spencer et al.
SURFACE SCIENCE (2008)
First-principles studies of H2S adsorption and dissociation on metal surfaces
Dominic R. Alfonso
SURFACE SCIENCE (2008)
Photocatalytic splitting of H2S to produce hydrogen by gas-solid phase reaction
Ma Guijun et al.
CHINESE JOURNAL OF CATALYSIS (2008)
Simultaneous hydrogen production and decomposition of H2S dissolved in alkaline water over CdS-TiO2 composite photocatalysts under visible light irradiation
Jum Suk Jang et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2007)
A density functional theory study of H2S decomposition on the (111) surfaces of model Pd-alloys
Matthew P. Hyman et al.
SURFACE SCIENCE (2007)
Ab initio molecular dynamics study of H2S dissociation on the Fe(110) surface
Michelle J. S. Spencer et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Interfacial and chemical properties of Pt/TiO2, Pd/TiO2, and Pt/GaN catalytic nanodiodes influencing hot electron flow
Jeong Young Park et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
General performance of density functionals
Sergio Filipe Sousa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Computational study of sulfur-nickel interactions: A new S-Ni phase diagram
Jeng-Han Wang et al.
ELECTROCHEMISTRY COMMUNICATIONS (2007)
A first-principles analysis for sulfur tolerance of CeO2 in solid oxide fuel cells
Hsin-Tsung Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Optimization of CdS/TiO2 nano-bulk composite photocatalysts for hydrogen production from Na2S/Na2SO3 aqueous electrolyte solution under visible light (λ ≥ 420 nm)
Jum Suk Jang et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2007)
Optimized molecular force field for sulfur hexafluoride simulations
Aurelio Olivet et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Self-assembled aligned Cu doped ZnO nanoparticles for photocatalytic hydrogen production under visible light irradiation
K. G. Kanade et al.
MATERIALS CHEMISTRY AND PHYSICS (2007)
Synthesis of nanosize-necked structure α- and γ-Fe2O3 and its photocatalytic activity
S. K. Apte et al.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2007)
Confinement of nano CdS in designated glass: a novel functionality of quantum dot-glass nanosystems in solar hydrogen production
Bharat B. Kale et al.
JOURNAL OF MATERIALS CHEMISTRY (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Density functional theory study of hydrogen sulfide dissociation on bi-metallic Ni-Mo catalysts
Erik J. Albenze et al.
SURFACE SCIENCE (2006)
Fabrication of CdS/TiO2 nano-bulk composite photocatalysts for hydrogen production from aqueous H2S solution under visible light
Jum Suk Jang et al.
CHEMICAL PHYSICS LETTERS (2006)
CdIn2S4 nanotubes and marigold nanostructures:: A visible-like photocatalyst
Bharat B. Kale et al.
ADVANCED FUNCTIONAL MATERIALS (2006)
Quantum chemical study of adsorption and dissociation of H2S on the gallium-rich GaAs (001)-4 x 2 surface
Hong-Liang Lu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
A mechanistic study of H2S decomposition on Ni- and Cu-based anode surfaces in a solid oxide fuel cell
YM Choi et al.
CHEMICAL PHYSICS LETTERS (2006)
Interaction of S, SH and H2S with Ag(100)
CY Qin et al.
SURFACE SCIENCE (2005)
Time-dependent density functional theory: Past, present, and future
K Burke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Adsorption and dissociation of H2 and H2S on MoS2 and NiMoS catalysts
MY Sun et al.
CATALYSIS TODAY (2005)
First principles study of H2S adsorption and dissociation on Fe(110)
DE Jiang et al.
SURFACE SCIENCE (2005)
Adsorption and decomposition of H2S on Pd(111) surface:: a first-principles study
DR Alfonso et al.
CATALYSIS TODAY (2005)
Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes
KD Nielson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Catalysis with TiO2/gold nanocomposites.: Effect of metal particle size on the Fermi level equilibration
V Subramanian et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Adsorption, diffusion, and dissociation of H2S on Fe(100) from first principles
DE Jiang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Kinetic study of the pyrolysis of H2S
M Binoist et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The hydrogen economy in the 21st century: a sustainable development scenario
L Barreto et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2003)
A molecule of H2S on the Si(001)c(2x4) surface:: a first principles calculation
MT Romero et al.
SURFACE SCIENCE (2003)
Ab initio molecular dynamics:: basic concepts, current trends and novel applications
ME Tuckerman
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Molecular dynamics simulations
T Hansson et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2002)
ReaxFF: A reactive force field for hydrocarbons
ACT van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
First-principles-based Monte Carlo simulation of ethylene hydrogenation kinetics on Pd
EW Hansen et al.
JOURNAL OF CATALYSIS (2000)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Applications of molecular modeling in heterogeneous catalysis research
LJ Broadbelt et al.
APPLIED CATALYSIS A-GENERAL (2000)
Adsorption and decomposition of H2S on MgO(100), NiMgO(100), and ZnO(0001) surfaces:: A first-principles density functional study
JA Rodriguez et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)
The absolute energy positions of conduction and valence bands of selected semiconducting minerals
Y Xu et al.
AMERICAN MINERALOGIST (2000)
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