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William Goddard

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TOP 3
Jiwon Jeon; William A Goddard; Hyungjun Kim
Inner-sphere electron-transfer single iodide mechanism for dye regeneration in dye-sensitized solar cells.
Jonathan C Barnes; Diego Benítez; Youssry Y Botros; Dennis Cao; Raanan Carmieli; Oleksandr Chernyashevskyy; Jang Wook Choi; Scott M Dyar; Albert C Fahrenbach; Marco Frasconi; Marc A Giesener; William A Goddard; Karel J Hartlieb; JB Ketterson; Hao Li; Zhichang Liu; Srinivasan Sampath; Amy A Sarjeant; Weon Ho Shin; Alexandra M Z Slawin; Charlotte L Stern; Ekaterina Tkatchouk; Michael R Wasielewski; J Fraser Stoddart
A radically configurable six-state compound.
Hyeyoung Shin; Tod A Pascal; William A Goddard; Hyungjun Kim
Scaled effective solvent method for predicting the equilibrium ensemble of structures with analysis of thermodynamic properties of amorphous polyethylene glycol-water mixtures.

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2013: Jiwon Jeon; William A Goddard; Hyungjun Kim
Inner-sphere electron-transfer single iodide mechanism for dye regeneration in dye-sensitized solar cells.
Journal of the American Chemical Society 2013;135(7):2431-4.
2013: Jonathan C Barnes; Diego Benítez; Youssry Y Botros; Dennis Cao; Raanan Carmieli; Oleksandr Chernyashevskyy; Jang Wook Choi; Scott M Dyar; Albert C Fahrenbach; Marco Frasconi; Marc A Giesener; William A Goddard; Karel J Hartlieb; JB Ketterson; Hao Li; Zhichang Liu; Srinivasan Sampath; Amy A Sarjeant; Weon Ho Shin; Alexandra M Z Slawin; Charlotte L Stern; Ekaterina Tkatchouk; Michael R Wasielewski; J Fraser Stoddart
A radically configurable six-state compound.
Science (New York, N.Y.) 2013;339(6118):429-33.
2013: Hyeyoung Shin; Tod A Pascal; William A Goddard; Hyungjun Kim
Scaled effective solvent method for predicting the equilibrium ensemble of structures with analysis of thermodynamic properties of amorphous polyethylene glycol-water mixtures.
The journal of physical chemistry. B 2013;117(3):916-27.
2012: Albert C Fahrenbach; William A Goddard; Hao Li; Wei-Guang Liu; Subhadeep Basu; Youssry Y Botros; Dennis Cao; Sanjeev K Dey; Ali Trabolsi; Zhixue Zhu; J Fraser Stoddart
Radically enhanced molecular switches.
Journal of the American Chemical Society 2012;134(39):16275-88.
2012: Dennis P Chen; Ching-Yu Chang; Jean M J Frechet; William A Goddard; Yanjian Wan; Changjun Yu; Mamadou S Diallo
Branched polymeric media: perchlorate-selective resins from hyperbranched polyethyleneimine.
Environmental science & technology 2012;46(19):10718-26.
2012: Albert C Fahrenbach; Jeremiah J Gassensmith; William A Goddard; Don Antoine Lanfranchi; Hao Li; Zhichang Liu; Jonathan C Barnes; Diego Benítez; Ali Coskun; Mourad Elhabiri; Ali Trabolsi; J Fraser Stoddart
Solution-phase mechanistic study and solid-state structure of a tris(bipyridinium radical cation) inclusion complex.
Journal of the American Chemical Society 2012;134(6):3061-72.
2011: Hyungjun Kim; Julius T Su; William A Goddard
High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations.
Proceedings of the National Academy of Sciences of the United States of America 2011;108(37):15101-5.
2011: Risong Na; Jiayan Shi; Ekaterina Tkatchouk; Min Wang; Xi Wu; Qihai Xu; Jiangchun Zhong; Diego Benitez; William A Goddard; Hongchao Guo; Hui Jiang; Chengfeng Jing; Ohyun Kwon
Phosphine-catalyzed annulations of azomethine imines: allene-dependent [3 + 2], [3 + 3], [4 + 3], and [3 + 2 + 3] pathways.
Journal of the American Chemical Society 2011;133(34):13337-48.
2011: Tod A Pascal; William A Goddard; Yousung Jung
Entropy and the driving force for the filling of carbon nanotubes with water.
Proceedings of the National Academy of Sciences of the United States of America 2011;108(29):11794-8.
2011: Claude J Rogers; Sarah E Tully; Ravinder Abrol; Peter M Clark; K Christopher Garcia; William A Goddard; Linda C Hsieh-Wilson
Elucidating glycosaminoglycan-protein-protein interactions using carbohydrate microarray and computational approaches.
Proceedings of the National Academy of Sciences of the United States of America 2011;108(24):9747-52.
2011: Soo-Kyung Kim; Lindsay Riley; Ravinder Abrol; Kenneth Alan Jacobson; William A Goddard
Predicted structures of agonist and antagonist bound complexes of adenosine A3 receptor.
Proteins 2011;79(6):1878-97.
2011: Si-ping Han; Adri C T van Duin; William A Goddard; Alejandro Strachan
Thermal decomposition of condensed-phase nitromethane from molecular dynamics from ReaxFF reactive dynamics.
The journal of physical chemistry. B 2011;115(20):6534-40.
2011: Wei-Guang Liu; Siddharth Dasgupta; Sergey V Zybin; William A Goddard
First principles study of the ignition mechanism for hypergolic bipropellants: N,N,N',N'-tetramethylethylenediamine (TMEDA) and N,N,N',N'-tetramethylmethylenediamine (TMMDA) with nitric acid.
The journal of physical chemistry. A 2011;115(20):5221-9.
2011: Ana Z González; Diego Benitez; Ekaterina Tkatchouk; William A Goddard; F Dean Toste
Phosphoramidite gold(I)-catalyzed diastereo- and enantioselective synthesis of 3,4-substituted pyrrolidines.
Journal of the American Chemical Society 2011;133(14):5500-7.
2011: Bryan N Williams; Diego Benitez; Kevin L Miller; Ekaterina Tkatchouk; William A Goddard; Paula L Diaconescu
An unusual hydrogen migration/C-H activation reaction with group 3 metals.
Journal of the American Chemical Society 2011;133(13):4680-3.
2011: Ali Coskun; Jason M Spruell; Gokhan Barin; Albert C Fahrenbach; Ross S Forgan; Michael T Colvin; Raanan Carmieli; Diego Benítez; Ekaterina Tkatchouk; Douglas C Friedman; Amy A Sarjeant; Michael R Wasielewski; William A Goddard; J Fraser Stoddart
Mechanically stabilized tetrathiafulvalene radical dimers.
Journal of the American Chemical Society 2011;133(12):4538-47.
2011: Hyungjun Kim; William A Goddard; Kyeong Hwan Han; Changho Kim; Eok Kyun Lee; Peter Talkner; Peter Hänggi
Thermodynamics of d-dimensional hard sphere fluids confined to micropores.
The Journal of chemical physics 2011;134(11):114502.
2011: Soo-Kyung Kim; Youyong Li; Ravinder Abrol; Jiyoung Heo; William A Goddard
Predicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2B and 5-HT2C receptors.
Journal of chemical information and modeling 2011;51(2):420-33.
2011: Subhadeep Basu; Ali Coskun; Douglas C Friedman; Mark A Olson; Diego Benítez; Ekaterina Tkatchouk; Gokhan Barin; Jeffrey Yang; Albert C Fahrenbach; William A Goddard; J Fraser Stoddart
Donor-acceptor oligorotaxanes made to order.
Chemistry (Weinheim an der Bergstrasse, Germany) 2011;17(7):2107-19.
2011: Sijia S Dong; Robert J Nielsen; Joshua H Palmer; Harry B Gray; Zeev Gross; Siddharth Dasgupta; William A Goddard
Electronic structures of Group 9 metallocorroles with axial ammines.
Inorganic chemistry 2011;50(3):764-70.
2011: Andres Jaramillo-Botero; Julius Su; An Qi; William A Goddard
Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments.
Journal of computational chemistry 2011;32(3):497-512.
2011: Obaidur Rahaman; Adri C T van Duin; William A Goddard; Douglas J Doren
Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization.
The journal of physical chemistry. B 2011;115(2):249-61.
2011: Tod A Pascal; Shiang-Tai Lin; William A Goddard
Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics.
Physical chemistry chemical physics : PCCP 2011;13(1):169-81.
2011: Xiang Y Liu; Kapil S Lokare; Somesh K Ganesh; Jason M Gonzales; Jonas Oxgaard; William A Goddard; Roy A Periana
Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligands.
Dalton transactions (Cambridge, England : 2003) 2011;40(1):301-4.
2010: Tod A Pascal; Ravinder Abrol; Rahul Mittal; Ying Wang; Nemani V Prasadarao; William A Goddard
Experimental validation of the predicted binding site of Escherichia coli K1 outer membrane protein A to human brain microvascular endothelial cells: identification of critical mutations that prevent E. coli meningitis.
The Journal of biological chemistry 2010;285(48):37753-61.
2010: Joseé L Mendoza-Cortés; Sang Soo Han; Hiroyasu Furukawa; Omar M Yaghi; William A Goddard
Adsorption mechanism and uptake of methane in covalent organic frameworks: theory and experiment.
The journal of physical chemistry. A 2010;114(40):10824-33.
2010: David C Powers; Diego Benitez; Ekaterina Tkatchouk; William A Goddard; Tobias Ritter
Bimetallic reductive elimination from dinuclear Pd(III) complexes.
Journal of the American Chemical Society 2010;132(40):14092-103.
2010: Tod A Pascal; Naoki Karasawa; William A Goddard
Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite.
The Journal of chemical physics 2010;133(13):134114.
2010: Young Shik Shin; Habib Ahmad; Qihui Shi; Hyungjun Kim; Tod A Pascal; Rong Fan; William A Goddard; James R Heath
Chemistries for patterning robust DNA microbarcodes enable multiplex assays of cytoplasm proteins from single cancer cells.
Chemphyschem : a European journal of chemical physics and physical chemistry 2010;11(14):3063-9.
2010: Brian G Hashiguchi; Kenneth J H Young; Muhammed Yousufuddin; William A Goddard; Roy A Periana
Acceleration of nucleophilic CH activation by strongly basic solvents.
Journal of the American Chemical Society 2010;132(36):12542-5.
2010: Adri C T van Duin; Vyacheslav S Bryantsev; Mamadou S Diallo; William A Goddard; Obaidur Rahaman; Douglas J Doren; David Raymand; Kersti Hermansson
Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases.
The journal of physical chemistry. A 2010;114(35):9507-14.
2010: Soo-Kyung Kim; Youyong Li; Changmoon Park; Ravinder Abrol; William A Goddard
Prediction of the three-dimensional structure for the rat urotensin II receptor, and comparison of the antagonist binding sites and binding selectivity between human and rat receptors from atomistic simulations.
ChemMedChem 2010;5(9):1594-608.
2010: Cheng Wang; Mark A Olson; Lei Fang; Diego Benítez; Ekaterina Tkatchouk; Subhadeep Basu; Ashish N Basuray; Deqing Zhang; Daoben Zhu; William A Goddard; J Fraser Stoddart
Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane.
Proceedings of the National Academy of Sciences of the United States of America 2010;107(32):13991-6.
2010: Hugh I Kim; Hyungjun Kim; Young Shik Shin; Luther W Beegle; William A Goddard; James R Heath; Isik Kanik; Jesse L Beauchamp
Time resolved studies of interfacial reactions of ozone with pulmonary phospholipid surfactants using field induced droplet ionization mass spectrometry.
The journal of physical chemistry. B 2010;114(29):9496-503.
2010: Shiang-Tai Lin; Prabal K Maiti; William A Goddard
Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations.
The journal of physical chemistry. B 2010;114(24):8191-8.
2010: Yi Liu; Styliani Consta; William A Goddard
Nanoimmiscibility: Selective absorption of liquid methanol-water mixtures in carbon nanotubes.
Journal of nanoscience and nanotechnology 2010;10(6):3834-43.
2010: Amos G Anderson; William A Goddard
Generalized valence bond wave functions in quantum Monte Carlo.
The Journal of chemical physics 2010;132(16):164110.
2010: William A Goddard; Soo-Kyung Kim; Youyong Li; Bartosz Trzaskowski; Adam R Griffith; Ravinder Abrol
Predicted 3D structures for adenosine receptors bound to ligands: comparison to the crystal structure.
Journal of structural biology 2010;170(1):10-20.
2010: Takeru Furuya; Diego Benitez; Ekaterina Tkatchouk; Alexandra E Strom; Pingping Tang; William A Goddard; Tobias Ritter
Mechanism of C-F reductive elimination from palladium(IV) fluorides.
Journal of the American Chemical Society 2010;132(11):3793-807.
2010: Obaidur Rahaman; Adri C T van Duin; Vyacheslav S Bryantsev; Jonathan E Mueller; Santiago D Solares; William A Goddard; Douglas J Doren
Development of a ReaxFF reactive force field for aqueous chloride and copper chloride.
The journal of physical chemistry. A 2010;114(10):3556-68.
2010: Hugh I Kim; Hyungjun Kim; Young Shik Shin; Luther W Beegle; Seung Soon Jang; Evan L Neidholdt; William A Goddard; James R Heath; Isik Kanik; Jesse L Beauchamp
Interfacial reactions of ozone with surfactant protein B in a model lung surfactant system.
Journal of the American Chemical Society 2010;132(7):2254-63.
2010: Kevin L Miller; Bryan N Williams; Diego Benitez; Colin T Carver; Kevin R Ogilby; Ekaterina Tkatchouk; William A Goddard; Paula L Diaconescu
Dearomatization reactions of N-heterocycles mediated by group 3 complexes.
Journal of the American Chemical Society 2010;132(1):342-55.
2010: Ali Trabolsi; Niveen M Khashab; Albert C Fahrenbach; Douglas C Friedman; Michael T Colvin; Karla K Cotí; Diego Benítez; Ekaterina Tkatchouk; John-Carl Olsen; Matthew E Belowich; Raanan Carmielli; Hussam A Khatib; William A Goddard; Michael R Wasielewski; J Fraser Stoddart
Radically enhanced molecular recognition.
Nature chemistry 2010;2(1):42-9.
2010: Lei Fang; Mark A Olson; Diego Benítez; Ekaterina Tkatchouk; William A Goddard; J Fraser Stoddart
Mechanically bonded macromolecules.
Chemical Society reviews 2010;39(1):17-29.
2009: Julius T Su; William A Goddard
The dynamics of highly excited electronic systems: applications of the electron force field.
The Journal of chemical physics 2009;131(24):244501.
2009: Kimberly Chenoweth; David Chenoweth; William A Goddard
Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey.
Organic & biomolecular chemistry 2009;7(24):5255-8.
2009: Diego Benitez; Ekaterina Tkatchouk; Ana Z Gonzalez; William A Goddard; F Dean Toste
On the impact of steric and electronic properties of ligands on gold(I)-catalyzed cycloaddition reactions.
Organic letters 2009;11(21):4798-801.
2009: Hugh I Kim; Hyungjun Kim; Eric S Pang; Ernest K Ryu; Luther W Beegle; Joseph A Loo; William A Goddard; Isik Kanik
Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry.
Analytical chemistry 2009;81(20):8289-97.
2009: Luzheng Zhang; Sergey V Zybin; Adri C T van Duin; Siddharth Dasgupta; William A Goddard; Edward M Kober
Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations.
The journal of physical chemistry. A 2009;113(40):10619-40.
2009: I Caglar Tanrikulu; Emmanuelle Schmitt; Yves Mechulam; William A Goddard; David A Tirrell
Discovery of Escherichia coli methionyl-tRNA synthetase mutants for efficient labeling of proteins with azidonorleucine in vivo.
Proceedings of the National Academy of Sciences of the United States of America 2009;106(36):15285-90.
2009: Diego Benitez; Nathan D Shapiro; Ekaterina Tkatchouk; Yiming Wang; William A Goddard; F Dean Toste
A bonding model for gold(I) carbene complexes.
Nature chemistry 2009;1(6):482-6.
2009: Jason M Spruell; Walter F Paxton; John-Carl Olsen; Diego Benítez; Ekaterina Tkatchouk; Charlotte L Stern; Ali Trabolsi; Douglas C Friedman; William A Goddard; J Fraser Stoddart
A push-button molecular switch.
Journal of the American Chemical Society 2009;131(32):11571-80.
2009: Colin T Carver; Diego Benitez; Kevin L Miller; Bryan N Williams; Ekaterina Tkatchouk; William A Goddard; Paula L Diaconescu
Reactions of group III biheterocyclic complexes.
Journal of the American Chemical Society 2009;131(29):10269-78.
2009: J G O Ojwang; Rutger A van Santen; Gert Jan Kramer; Adri C T van Duin; William A Goddard
Parametrization of a reactive force field for aluminum hydride.
The Journal of chemical physics 2009;131(4):044501.
2009: Tissa Sajoto; Peter I Djurovich; Arnold B Tamayo; Jonas Oxgaard; William A Goddard; Mark E Thompson
Temperature dependence of blue phosphorescent cyclometalated Ir(III) complexes.
Journal of the American Chemical Society 2009;131(28):9813-22.
2009: Jyotsnendu Giri; Mamadou S Diallo; William A Goddard; Nathan F Dalleska; Xiangdong Fang; Yongchun Tang
Partitioning of poly(amidoamine) dendrimers between n-octanol and water.
Environmental science & technology 2009;43(13):5123-9.
2009: Yi Liu; Styliani Consta; Yujun Shi; R H Lipson; William A Goddard
Prediction of the size distributions of methanol-ethanol clusters detected in VUV laser/time-of-flight mass spectrometry.
The journal of physical chemistry. A 2009;113(25):6865-75.
2009: Si-ping Han; William A Goddard
Coupling of Raman radial breathing modes in double-wall carbon nanotubes and bundles of nanotubes.
The journal of physical chemistry. B 2009;113(20):7199-204.
2009: Prabal K Maiti; Youyong Li; Tahir Cagin; William A Goddard
Structure of polyamidoamide dendrimers up to limiting generations: a mesoscale description.
The Journal of chemical physics 2009;130(14):144902.
2009: Christopher M Leavitt; Vyacheslav S Bryantsev; Wibe A de Jong; Mamadou S Diallo; William A Goddard; Gary S Groenewold; Michael J Van Stipdonk
Addition of H2O and O2 to acetone and dimethylsulfoxide ligated uranyl(V) dioxocations.
The journal of physical chemistry. A 2009;113(11):2350-8.
2009: Hyungjun Kim; William A Goddard; Seung Soon Jang; William R Dichtel; James R Heath; J Fraser Stoddart
Free energy barrier for molecular motions in bistable [2]rotaxane molecular electronic devices.
The journal of physical chemistry. A 2009;113(10):2136-43.
2009: William J Tenn; Brian L Conley; Claas H Hövelmann; Mårten Ahlquist; Robert J Nielsen; Daniel H Ess; Jonas Oxgaard; Steven M Bischof; William A Goddard; Roy A Periana
Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV).
Journal of the American Chemical Society 2009;131(7):2466-8.
2009: Ian C Stewart; Diego Benitez; Daniel J O'Leary; Ekaterina Tkatchouk; Michael W Day; William A Goddard; Robert H Grubbs
Conformations of N-heterocyclic carbene ligands in ruthenium complexes relevant to olefin metathesis.
Journal of the American Chemical Society 2009;131(5):1931-8.
2009: Jason M Keith; William A Goddard
Mechanism for activation of molecular oxygen by cis- and trans-(pyridine)2Pd(OAc)H: Pd(0) versus direct insertion.
Journal of the American Chemical Society 2009;131(4):1416-25.
2009: Julius T Su; William A Goddard
Mechanisms of Auger-induced chemistry derived from wave packet dynamics.
Proceedings of the National Academy of Sciences of the United States of America 2009;106(4):1001-5.
2009: Il Yoon; Diego Benítez; Yan-Li Zhao; Ognjen S Miljanić; Soo-Young Kim; Ekaterina Tkatchouk; Ken C-F Leung; Saeed I Khan; William A Goddard; J Fraser Stoddart
Functionally rigid and degenerate molecular shuttles.
Chemistry (Weinheim an der Bergstrasse, Germany) 2009;15(5):1115-22.
2008: J G O Ojwang'; Rutger van Santen; Gert Jan Kramer; Adri C T van Duin; William A Goddard
Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field.
The Journal of chemical physics 2008;129(24):244506.
2008: Jiyoung Heo; William W Ja; Seymour Benzer; William A Goddard
The predicted binding site and dynamics of peptide inhibitors to the Methuselah GPCR from Drosophila melanogaster.
Biochemistry 2008;47(48):12740-9.
2008: Christopher George; Hidehiro Yoshida; William A Goddard; Seung Soon Jang; Yong-Hoon Kim
Charge transport through polyene self-assembled monolayers from multiscale computer simulations.
The journal of physical chemistry. B 2008;112(47):14888-97.
2008: Daniel R Fisher; David R Kent; Michael T Feldmann; William A Goddard
An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations.
Journal of computational chemistry 2008;29(14):2335-43.
2008: Adri C T van Duin; Boris V Merinov; Sang Soo Han; Claudio O Dorso; William A Goddard
ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems.
The journal of physical chemistry. A 2008;112(45):11414-22.
2008: Vyacheslav S Bryantsev; Mamadou S Diallo; Adri C T van Duin; William A Goddard
Hydration of copper(II): new insights from density functional theory and the COSMO solvation model.
The journal of physical chemistry. A 2008;112(38):9104-12.
2008: Jenelle K Bray; William A Goddard
The structure of human serotonin 2c G-protein-coupled receptor bound to agonists and antagonists.
Journal of molecular graphics & modelling 2008;27(1):66-81.
2008: Michael C McAlpine; Heather D Agnew; Rosemary D Rohde; Mario Blanco; Habib Ahmad; Andreea D Stuparu; William A Goddard; James R Heath
Peptide-nanowire hybrid materials for selective sensing of small molecules.
Journal of the American Chemical Society 2008;130(29):9583-9.
2008: Vyacheslav S Bryantsev; Wibe A de Jong; Kevin C Cossel; Mamadou S Diallo; William A Goddard; Gary S Groenewold; Winnie Chien; Michael J Van Stipdonk
Two-electron three-centered bond in side-on (eta2) uranyl(V) superoxo complexes.
The journal of physical chemistry. A 2008;112(26):5777-80.
2008: J G O Ojwang; Rutger van Santen; Gert Jan Kramer; Adri C T van Duin; William A Goddard
Modeling the sorption dynamics of NaH using a reactive force field.
The Journal of chemical physics 2008;128(16):164714.
2008: Adri C T van Duin; Boris V Merinov; Seung Soon Jang; William A Goddard
ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia.
The journal of physical chemistry. A 2008;112(14):3133-40.
2008: Hyungjun Kim; Hugh I Kim; Paul V Johnson; Luther W Beegle; Jesse L Beauchamp; William A Goddard; Isik Kanik
Experimental and theoretical investigation into the correlation between mass and ion mobility for choline and other ammonium cations in N2.
Analytical chemistry 2008;80(6):1928-36.
2008: Mamadou S Diallo; Wondwossen Arasho; James H Johnson; William A Goddard
Dendritic chelating agents. 2. U(VI) binding to poly(amidoamine) and poly(propyleneimine) dendrimers in aqueous solutions.
Environmental science & technology 2008;42(5):1572-9.
2008: Carlos F Sanz-Navarro; Per-Olof Astrand; De Chen; Magnus Rønning; Adri C T van Duin; Timo Jacob; William A Goddard
Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets.
The journal of physical chemistry. A 2008;112(7):1392-402.
2008: Kimberly Chenoweth; Adri C T van Duin; William A Goddard
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
The journal of physical chemistry. A 2008;112(5):1040-53.
2008: Michael T Feldmann; Julian C Cummings; David R Kent; Richard P Muller; William A Goddard
Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks.
Journal of computational chemistry 2008;29(1):8-16.
2008: Akram I Boukai; Yuri L Bunimovich; Jamil Tahir-Kheli; Jen-Kan Yu; William A Goddard; James R Heath
Silicon nanowires as efficient thermoelectric materials.
Nature 2008;451(7175):168-71.
2008: Brian L Conley; Somesh K Ganesh; Jason M Gonzales; Daniel H Ess; Robert J Nielsen; Vadim R Ziatdinov; Jonas Oxgaard; William A Goddard; Roy A Periana
Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state.
Angewandte Chemie (International ed. in English) 2008;47(41):7849-52.
2008: Mårten Jacobsson; Jonas Oxgaard; Carl-Olof Abrahamsson; Per-Ola Norrby; William A Goddard; Ulf Ellervik
Acid-catalyzed nucleophilic aromatic substitution: experimental and theoretical exploration of a multistep mechanism.
Chemistry (Weinheim an der Bergstrasse, Germany) 2008;14(13):3954-60.
2008: Youyong Li; William A Goddard
Prediction of structure of G-protein coupled receptors and of bound ligands, with applications for drug design.
Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing 2008;():344-53.
2007: Jason M Gonzales; Robert Distasio; Roy A Periana; William A Goddard; Jonas Oxgaard
Methylrhenium trioxide revisited: mechanisms for nonredox oxygen insertion in an M-CH3 bond.
Journal of the American Chemical Society 2007;129(51):15794-804.
2007: Yun Hee Jang; Mario Blanco; Jefferson Creek; Yongchun Tang; William A Goddard
Wax inhibition by comb-like polymers: support of the incorporation-perturbation mechanism from molecular dynamics simulations.
The journal of physical chemistry. B 2007;111(46):13173-9.
2007: David R Kent; Richard P Muller; Amos G Anderson; William A Goddard; Michael T Feldmann
Efficient algorithm for "on-the-fly" error analysis of local or distributed serially correlated data.
Journal of computational chemistry 2007;28(14):2309-16.
2007: Julius T Su; William A Goddard
Excited electron dynamics modeling of warm dense matter.
Physical review letters 2007;99(18):185003.
2007: Jiyoung Heo; Nagarajan Vaidehi; John Wendel; William A Goddard
Prediction of the 3-D structure of rat MrgA G protein-coupled receptor and identification of its binding site.
Journal of molecular graphics & modelling 2007;26(4):800-12.
2007: Qinhong Wang; Xiangdong Fang; Baojun Bai; Xiaolin Liang; Patrick J Shuler; William A Goddard; Yongchun Tang
Engineering bacteria for production of rhamnolipid as an agent for enhanced oil recovery.
Biotechnology and bioengineering 2007;98(4):842-53.
2007: Markus J Buehler; Harvey Tang; Adri C T van Duin; William A Goddard
Threshold crack speed controls dynamical fracture of silicon single crystals.
Physical review letters 2007;99(16):165502.
2007: John A Keith; Robert J Nielsen; Jonas Oxgaard; William A Goddard
Unraveling the Wacker oxidation mechanisms.
Journal of the American Chemical Society 2007;129(41):12342-3.
2007: Ken-Ichi Nomura; Rajiv K Kalia; Aiichiro Nakano; Priya Vashishta; Adri C T van Duin; William A Goddard
Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation.
Physical review letters 2007;99(14):148303.
2007: John A Keith; Douglas C Behenna; Justin T Mohr; Sandy Ma; Smaranda C Marinescu; Jonas Oxgaard; Brian M Stoltz; William A Goddard
The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands.
Journal of the American Chemical Society 2007;129(39):11876-7.
2007: Mamadou S Diallo; Kwesi Falconer; James H Johnson; William A Goddard
Dendritic anion hosts: perchlorate uptake by G5-NH2 poly(propyleneimine) dendrimer in water and model electrolyte solutions.
Environmental science & technology 2007;41(18):6521-7.
2007: Youyong Li; Fangqiang Zhu; Nagarajan Vaidehi; William A Goddard; Felix Sheinerman; Stephan Reiling; Isabelle Morize; Lan Mu; Keith Harris; Ali Ardati; Abdelazize Laoui
Prediction of the 3D structure and dynamics of human DP G-protein coupled receptor bound to an agonist and an antagonist.
Journal of the American Chemical Society 2007;129(35):10720-31.
2007: Jiyoung Heo; Sang-Kyou Han; Nagarajan Vaidehi; John Wendel; Peter M Kekenes-Huskey; William A Goddard
Prediction of the 3D structure of FMRF-amide neuropeptides bound to the mouse MrgC11 GPCR and experimental validation.
Chembiochem : a European journal of chemical biology 2007;8(13):1527-39.
2007: Jason M Keith; William A Goddard; Jonas Oxgaard
Pd-mediated activation of molecular oxygen: Pd(0) versus direct insertion.
Journal of the American Chemical Society 2007;129(34):10361-9.
2007: Wei-Qiao Deng; Yuki Matsuda; William A Goddard
Bifunctional anchors connecting carbon nanotubes to metal electrodes for improved nanoelectronics.
Journal of the American Chemical Society 2007;129(32):9834-5.
2007: Prabal K Maiti; Tod A Pascal; William A Goddard
Understanding DNA based nanostructures.
Journal of nanoscience and nanotechnology 2007;7(6):1712-20.
2007: William A Goddard; Ravinder Abrol
3-Dimensional structures of G protein-coupled receptors and binding sites of agonists and antagonists.
The Journal of nutrition 2007;137(6 Suppl 1):1528S-1538S; discussion 1548S.
2007: Vyacheslav S Bryantsev; Mamadou S Diallo; William A Goddard
pKa calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model.
The journal of physical chemistry. A 2007;111(20):4422-30.
2007: Bhavna Hirani; Jian Li; Peter I Djurovich; Muhammed Yousufuddin; Jonas Oxgaard; Petter Persson; Scott R Wilson; Robert Bau; William A Goddard; Mark E Thompson
Cyclometallated iridium and platinum complexes with noninnocent ligands.
Inorganic chemistry 2007;46(10):3865-75.
2007: Seung Soon Jang; William A Goddard; M Yashar S Kalani
Mechanical and transport properties of the poly(ethylene oxide)-poly(acrylic acid) double network hydrogel from molecular dynamic simulations.
The journal of physical chemistry. B 2007;111(7):1729-37.
2007: Taichi Ikeda; Sourav Saha; Ivan Aprahamian; Ken C-F Leung; Adides Williams; Wei-Qiao Deng; Amar H Flood; William A Goddard; J Fraser Stoddart
Toward electrochemically controllable tristable three-station [2]catenanes.
Chemistry, an Asian journal 2007;2(1):76-93.
2007: Sang Soo Han; Wei-Qiao Deng; William A Goddard
Improved designs of metal-organic frameworks for hydrogen storage.
Angewandte Chemie (International ed. in English) 2007;46(33):6289-92.
2006: Prabal K Maiti; William A Goddard
Solvent quality changes the structure of G8 PAMAM dendrimer, a disagreement with some experimental interpretations.
The journal of physical chemistry. B 2006;110(51):25628-32.
2006: Hongbin Yu; Lauren J Webb; Santiago D Solares; Peigen Cao; William A Goddard; James R Heath; Nathan S Lewis
Scanning tunneling microscopy of ethylated Si(111) surfaces prepared by a chlorination/alkylation process.
The journal of physical chemistry. B 2006;110(47):23898-903.
2006: Jason M Keith; Richard P Muller; Richard A Kemp; Karen I Goldberg; William A Goddard; Jonas Oxgaard
Mechanism of direct molecular oxygen insertion in a palladium(II)-hydride bond.
Inorganic chemistry 2006;45(24):9631-3.
2006: Qingsong Zhang; Tahir Cagin; William A Goddard
The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric.
Proceedings of the National Academy of Sciences of the United States of America 2006;103(40):14695-700.
2006: Youyong Li; William A Goddard
Continuous self-avoiding walk with application to the description of polymer chains.
The journal of physical chemistry. B 2006;110(37):18134-7.
2006: Nagarajan Vaidehi; Sabine Schlyer; Rene J Trabanino; Wely B Floriano; Ravinder Abrol; Shantanu Sharma; Monica J Kochanny; Sunil Koovakat; Laura Dunning; Meina Liang; James M Fox; Filipa Lopes de Mendonça; James E Pease; William A Goddard; Richard Horuk
Predictions of CCR1 chemokine receptor structure and BX 471 antagonist binding followed by experimental validation.
The Journal of biological chemistry 2006;281(37):27613-20.
2006: Cristal I Gama; Sarah E Tully; Naoki Sotogaku; Peter M Clark; Manish Rawat; Nagarajan Vaidehi; William A Goddard; Akinori Nishi; Linda C Hsieh-Wilson
Sulfation patterns of glycosaminoglycans encode molecular recognition and activity.
Nature chemical biology 2006;2(9):467-73.
2006: Wely B Floriano; Spencer Hall; Nagarajan Vaidehi; Unkyung Kim; Dennis Drayna; William A Goddard
Modeling the human PTC bitter-taste receptor interactions with bitter tastants.
Journal of molecular modeling 2006;12(6):931-41.
2006: Rene J Trabanino; Nagarajan Vaidehi; William A Goddard
Exploring the molecular mechanism for color distinction in humans.
The journal of physical chemistry. B 2006;110(34):17230-9.
2006: E Joseph Nemanick; Santiago D Solares; William A Goddard; Nathan S Lewis
Quantum mechanics calculations of the thermodynamically controlled coverage and structure of alkyl monolayers on Si(111) surfaces.
The journal of physical chemistry. B 2006;110(30):14842-8.
2006: Robert J Nielsen; William A Goddard
Mechanism of the aerobic oxidation of alcohols by palladium complexes of N-heterocyclic carbenes.
Journal of the American Chemical Society 2006;128(30):9651-60.
2006: Joyce Yao-chun Peng; Nagarajan Vaidehi; Spencer E Hall; William A Goddard
The predicted 3D structures of the human M1 muscarinic acetylcholine receptor with agonist or antagonist bound.
ChemMedChem 2006;1(8):878-90.
2006: Brian L Conley; Somesh K Ganesh; Jason M Gonzales; William J Tenn; Kenneth J H Young; Jonas Oxgaard; William A Goddard; Roy A Periana
Facile functionalization of a metal carbon bond by O-atom transfer.
Journal of the American Chemical Society 2006;128(28):9018-9.
2006: Hugh I Kim; William A Goddard; Jesse L Beauchamp
Cluster phase chemistry: gas-phase reactions of anionic sodium salts of dicarboxylic acid clusters with water molecules.
The journal of physical chemistry. A 2006;110(25):7777-86.
2006: Vadim R Ziatdinov; Jonas Oxgaard; Oleg Mironov; Kenneth J H Young; William A Goddard; Roy A Periana
Carboxylic solvents and O-donor ligand effects on CH activation by Pt(II).
Journal of the American Chemical Society 2006;128(23):7404-5.
2006: Christopher L McClendon; Nagarajan Vaidehi; Victor Wai Tak Kam; Deqiang Zhang; William A Goddard
Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first principles computations.
Protein engineering, design & selection : PEDS 2006;19(5):195-203.
2006: Santiago D Solares; David J Michalak; William A Goddard; Nathan S Lewis
Theoretical investigation of the structure and coverage of the Si(111)-OCH3 surface.
The journal of physical chemistry. B 2006;110(16):8171-5.
2006: Seung Soon Jang; William A Goddard
Structures and properties of Newton black films characterized using molecular dynamics simulations.
The journal of physical chemistry. B 2006;110(15):7992-8001.
2006: Yun Hee Jang; William A Goddard
Mechanism of oxidative shuttling for [2]rotaxane in a Stoddart-Heath molecular switch: density functional theory study with continuum-solvation model.
The journal of physical chemistry. B 2006;110(15):7660-5.
2006: Chinghang Tong; Mario Blanco; William A Goddard; John H Seinfeld
Secondary organic aerosol formation by heterogeneous reactions of aldehydes and ketones: a quantum mechanical study.
Environmental science & technology 2006;40(7):2333-8.
2006: Santiago D Solares; Hongbin Yu; Lauren J Webb; Nathan S Lewis; James R Heath; William A Goddard
Chlorination-methylation of the hydrogen-terminated silicon(111) surface can induce a stacking fault in the presence of etch pits.
Journal of the American Chemical Society 2006;128(12):3850-1.
2006: Peter Spijker; Nagarajan Vaidehi; Peter L Freddolino; Peter Hilbers; William A Goddard
Dynamic behavior of fully solvated beta2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist.
Proceedings of the National Academy of Sciences of the United States of America 2006;103(13):4882-7.
2006: John A Keith; Jonas Oxgaard; William A Goddard
Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation.
Journal of the American Chemical Society 2006;128(10):3132-3.
2006: Markus J Buehler; Adri C T van Duin; William A Goddard
Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field.
Physical review letters 2006;96(9):095505.
2006: Jeffery Ludwig; Dionisios G Vlachos; Adri C T van Duin; William A Goddard
Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field.
The journal of physical chemistry. B 2006;110(9):4274-82.
2006: Prabal K Maiti; Tod A Pascal; Nagarajan Vaidehi; Jiyoung Heo; William A Goddard
Atomic-level simulations of seeman DNA nanostructures: the paranemic crossover in salt solution.
Biophysical journal 2006;90(5):1463-79.
2006: Qisheng Ma; Deb Chakraborty; Francesco Faglioni; Rick P Muller; William A Goddard; Thomas Harris; Curt Campbell; Yongchun Tang
Alkylation of phenol: a mechanistic view.
The journal of physical chemistry. A 2006;110(6):2246-52.
2005: Santiago D Solares; Siddharth Dasgupta; Peter A Schultz; Yong-Hoon Kim; Charles B Musgrave; William A Goddard
Density functional theory study of the geometry, energetics, and reconstruction process of Si111 surfaces.
Langmuir : the ACS journal of surfaces and colloids 2005;21(26):12404-14.
2005: Wei-Qiao Deng; Amar H Flood; J Fraser Stoddart; William A Goddard
An electrochemical color-switchable RGB dye: tristable [2]catenane.
Journal of the American Chemical Society 2005;127(46):15994-5.
2005: Seung Soon Jang; Yun Hee Jang; Yong-Hoon Kim; William A Goddard; Jang Wook Choi; James R Heath; Bo W Laursen; Amar H Flood; J Fraser Stoddart; Kasper Nørgaard; Thomas Bjørnholm
Molecular dynamics simulation of amphiphilic bistable [2]rotaxane langmuir monolayers at the air/water interface.
Journal of the American Chemical Society 2005;127(42):14804-16.
2005: William J Tenn; Kenneth J H Young; Gaurav Bhalla; Jonas Oxgaard; William A Goddard; Roy A Periana
CH activation with an O-donor iridium-methoxo complex.
Journal of the American Chemical Society 2005;127(41):14172-3.
2005: Julius T Su; William A Goddard
Enhancing 2-iodoxybenzoic acid reactivity by exploiting a hypervalent twist.
Journal of the American Chemical Society 2005;127(41):14146-7.
2005: Mark S Rudner; David R Kent; William A Goddard; John D Roberts
Intramolecular hydrogen bonding in disubstituted ethanes: general considerations and methodology in quantum mechanical calculations of the conformational equilibria of succinamate monoanion.
The journal of physical chemistry. A 2005;109(40):9083-8.
2005: Mark S Rudner; Senka Jeremic; Krag A Petterson; David R Kent; Katherine A Brown; Michael D Drake; William A Goddard; John D Roberts
Intramolecular hydrogen bonding in disubstituted ethanes. A comparison of NH...O- and OH...O- Hydrogen bonding through conformational analysis of 4-amino-4-oxobutanoate (succinamate) and monohydrogen 1,4-butanoate (monohydrogen succinate) anions.
The journal of physical chemistry. A 2005;109(40):9076-82.
2005: Jason M Keith; Robert J Nielsen; Jonas Oxgaard; William A Goddard
Pd-mediated activation of molecular oxygen in a nonpolar medium.
Journal of the American Chemical Society 2005;127(38):13172-9.
2005: Sang Soo Han; Jeung Ku Kang; Hyuck Mo Lee; Adri C T van Duin; William A Goddard
Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption.
The Journal of chemical physics 2005;123(11):114704.
2005: Sang Soo Han; Jeung Ku Kang; Hyuck Mo Lee; Adri C T van Duin; William A Goddard
The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development.
The Journal of chemical physics 2005;123(11):114703.
2005: Santiago D Solares; Yuki Matsuda; William A Goddard
Influence of the carbon nanotube probe tilt angle on the effective probe stiffness and image quality in tapping-mode atomic force microscopy.
The journal of physical chemistry. B 2005;109(35):16658-64.
2005: Peng Xu; Tahir Cagin; William A Goddard
Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper.
The Journal of chemical physics 2005;123(10):104506.
2005: Diego Benitez; William A Goddard
The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations.
Journal of the American Chemical Society 2005;127(35):12218-9.
2005: Gaurav Bhalla; Xiang Yang Liu; Jonas Oxgaard; William A Goddard; Roy A Periana
Synthesis, structure, and reactivity of O-donor Ir(III) complexes: C-H activation studies with benzene.
Journal of the American Chemical Society 2005;127(32):11372-89.
2005: Adri C T van Duin; Yehuda Zeiri; Faina Dubnikova; Ronnie Kosloff; William A Goddard
Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide.
Journal of the American Chemical Society 2005;127(31):11053-62.
2005: Valeria Molinero; William A Goddard
Microscopic mechanism of water diffusion in glucose glasses.
Physical review letters 2005;95(4):045701.
2005: Michael T Feldmann; Susanna L Widicus; Geoffrey A Blake; David R Kent; William A Goddard
Aminomethanol water elimination: theoretical examination.
The Journal of chemical physics 2005;123(3):34304.
2005: Yi Liu; Amar H Flood; Paul A Bonvallet; Scott A Vignon; Brian H Northrop; Hsian-Rong Tseng; Jan O Jeppesen; Tony J Huang; Branden Brough; Marko Baller; Sergei Magonov; Santiago D Solares; William A Goddard; Chih-Ming Ho; J Fraser Stoddart
Linear artificial molecular muscles.
Journal of the American Chemical Society 2005;127(27):9745-59.
2005: Yong-Hoon Kim; Seung Soon Jang; William A Goddard
Conformations and charge transport characteristics of biphenyldithiol self-assembled-monolayer molecular electronic devices: a multiscale computational study.
The Journal of chemical physics 2005;122(24):244703.
2005: Santiago D Solares; Maria J Esplandiu; William A Goddard; C Patrick Collier
Mechanisms of single-walled carbon nanotube probe-sample multistability in tapping mode AFM imaging.
The journal of physical chemistry. B 2005;109(23):11493-500.
2005: Seung Soon Jang; Shiang-Tai Lin; Tahir Cagin; Valeria Molinero; William A Goddard
Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Fréchet polyaryl ethereal dendrimer and linear PTFE.
The journal of physical chemistry. B 2005;109(20):10154-67.
2005: Sang Soo Han; Adri C T van Duin; William A Goddard; Hyuck Mo Lee
Optimization and application of lithium parameters for the reactive force field, ReaxFF.
The journal of physical chemistry. A 2005;109(20):4575-82.
2005: Kimberly Chenoweth; Sam Cheung; Adri C T van Duin; William A Goddard; Edward M Kober
Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field.
Journal of the American Chemical Society 2005;127(19):7192-202.
2005: Shiang-Tai Lin; Prabal K Maiti; William A Goddard
Dynamics and thermodynamics of water in PAMAM dendrimers at subnanosecond time scales.
The journal of physical chemistry. B 2005;109(18):8663-72.
2005: Yong-Hoon Kim; Seung Soon Jang; Yun Hee Jang; William A Goddard
First-principles study of the switching mechanism of [2]catenane molecular electronic devices.
Physical review letters 2005;94(15):156801.
2005: Yun Hee Jang; Seung Soon Jang; William A Goddard
Molecular dynamics simulation study on a monolayer of half [2]rotaxane self-assembled on Au(111).
Journal of the American Chemical Society 2005;127(13):4959-64.
2005: Patrick Hummel; Jonas Oxgaard; William A Goddard; Harry B Gray
Ligand-field excited states of metal hexacarbonyls.
Inorganic chemistry 2005;44(7):2454-8.
2005: Mamadou S Diallo; Simone Christie; Pirabalini Swaminathan; James H Johnson; William A Goddard
Dendrimer enhanced ultrafiltration. 1. Recovery of Cu(II) from aqueous solutions using PAMAM dendrimers with ethylene diamine core and terminal NH2 groups.
Environmental science & technology 2005;39(5):1366-77.
2005: Patrick Hummel; Nagarajan Vaidehi; Wely B Floriano; Spencer E Hall; William A Goddard
Test of the Binding Threshold Hypothesis for olfactory receptors: explanation of the differential binding of ketones to the mouse and human orthologs of olfactory receptor 912-93.
Protein science : a publication of the Protein Society 2005;14(3):703-10.
2005: Sam Cheung; Wei-Qiao Deng; Adri C T van Duin; William A Goddard
ReaxFF(MgH) reactive force field for magnesium hydride systems.
The journal of physical chemistry. A 2005;109(5):851-9.
2005: Alejandro Strachan; Edward M Kober; Adri C T van Duin; Jonas Oxgaard; William A Goddard
Thermal decomposition of RDX from reactive molecular dynamics.
The Journal of chemical physics 2005;122(5):54502.
2005: Kevin D Nielson; Adri C T van Duin; Jonas Oxgaard; Wei-Qiao Deng; William A Goddard
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.
The journal of physical chemistry. A 2005;109(3):493-9.
2005: Hongbin Yu; Lauren J Webb; Ryan S Ries; Santiago D Solares; William A Goddard; James R Heath; Nathan S Lewis
Low-temperature STM images of methyl-terminated Si(111) surfaces.
The journal of physical chemistry. B 2005;109(2):671-4.
2005: Art E Cho; John Wendel; Nagarajan Vaidehi; Peter M Kekenes-Huskey; Wely B Floriano; Prabal K Maiti; William A Goddard
The MPSim-Dock hierarchical docking algorithm: application to the eight trypsin inhibitor cocrystals.
Journal of computational chemistry 2005;26(1):48-71.
2005: Timo Jacob; William A Goddard
Chemisorption of (CHx and C2Hy) hydrocarbons on Pt(111) clusters and surfaces from DFT studies.
The journal of physical chemistry. B 2005;109(1):297-311.
2004: Wei-Qiao Deng; Valeria Molinero; William A Goddard
Fluorinated imidazoles as proton carriers for water-free fuel cell membranes.
Journal of the American Chemical Society 2004;126(48):15644-5.
2004: Jeung Ku Kang; Jai Young Lee; Richard P Muller; William A Goddard
Hydrogen storage in LiAlH4: predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics.
The Journal of chemical physics 2004;121(21):10623-33.
2004: M Belmares; M Blanco; William A Goddard; R B Ross; G Caldwell; S-H Chou; J Pham; P M Olofson; Cristina Thomas
Hildebrand and Hansen solubility parameters from molecular dynamics with applications to electronic nose polymer sensors.
Journal of computational chemistry 2004;25(15):1814-26.
2004: Yun Hee Jang; Sungu Hwang; Yong-Hoon Kim; Seung Soon Jang; William A Goddard
Density functional theory studies of the [2]rotaxane component of the Stoddart-heath molecular switch.
Journal of the American Chemical Society 2004;126(39):12636-45.
2004: Deepshikha Datta; Nagarajan Vaidehi; Deqiang Zhang; William A Goddard
Selectivity and specificity of substrate binding in methionyl-tRNA synthetase.
Protein science : a publication of the Protein Society 2004;13(10):2693-705.
2004: Jonas Oxgaard; Roy A Periana; William A Goddard
Mechanistic analysis of hydroarylation catalysts.
Journal of the American Chemical Society 2004;126(37):11658-65.
2004: C J Jones; Doug Taube; Vadim R Ziatdinov; Roy A Periana; Robert J Nielsen; Jonas Oxgaard; William A Goddard
Selective oxidation of methane to methanol catalyzed, with C-H activation, by homogeneous, cationic gold.
Angewandte Chemie (International ed. in English) 2004;43(35):4626-9.
2004: Spencer E Hall; Wely B Floriano; Nagarajan Vaidehi; William A Goddard
Predicted 3-D structures for mouse I7 and rat I7 olfactory receptors and comparison of predicted odor recognition profiles with experiment.
Chemical senses 2004;29(7):595-616.
2004: Timo Jacob; William A Goddard
Agostic interactions and dissociation in the first layer of water on Pt(111).
Journal of the American Chemical Society 2004;126(30):9360-8.
2004: Chinghang Tong; Mario Blanco; William A Goddard; John H Seinfeld
Thermodynamic properties of multifunctional oxygenates in atmospheric aerosols from quantum mechanics and molecular dynamics: dicarboxylic acids.
Environmental science & technology 2004;38(14):3941-9.
2004: Robert J Nielsen; Jason M Keith; Brian M Stoltz; William A Goddard
A computational model relating structure and reactivity in enantioselective oxidations of secondary alcohols by (-)-sparteine-Pd(II) complexes.
Journal of the American Chemical Society 2004;126(25):7967-74.
2004: Daniel K Rogstad; Jiyoung Heo; Nagarajan Vaidehi; William A Goddard; Artur Burdzy; Lawrence C Sowers
5-Formyluracil-induced perturbations of DNA function.
Biochemistry 2004;43(19):5688-97.
2004: Wely B Floriano; Nagarajan Vaidehi; William A Goddard
Making sense of olfaction through predictions of the 3-D structure and function of olfactory receptors.
Chemical senses 2004;29(4):269-90.
2004: Wei-Qiao Deng; Xin Xu; William A Goddard
New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation.
Physical review letters 2004;92(16):166103.
2004: Rene J Trabanino; Spencer E Hall; Nagarajan Vaidehi; Wely B Floriano; Victor Wai Tak Kam; William A Goddard
First principles predictions of the structure and function of g-protein-coupled receptors: validation for bovine rhodopsin.
Biophysical journal 2004;86(4):1904-21.
2004: Mamadou S Diallo; Simone Christie; Pirabalini Swaminathan; Lajos Balogh; Xiangyang Shi; Wooyong Um; Charalambos Papelis; William A Goddard; James H Johnson
Dendritic chelating agents. 1. Cu(II) binding to ethylene diamine core poly(amidoamine) dendrimers in aqueous solutions.
Langmuir : the ACS journal of surfaces and colloids 2004;20(7):2640-51.
2004: M Yashar S Kalani; Nagarajan Vaidehi; Spencer E Hall; Rene J Trabanino; Peter L Freddolino; Maziyar A Kalani; Wely B Floriano; Victor Wai Tak Kam; William A Goddard
The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists.
Proceedings of the National Academy of Sciences of the United States of America 2004;101(11):3815-20.
2004: Peter L Freddolino; M Yashar S Kalani; Nagarajan Vaidehi; Wely B Floriano; Spencer E Hall; Rene J Trabanino; Victor Wai Tak Kam; William A Goddard
Predicted 3D structure for the human beta 2 adrenergic receptor and its binding site for agonists and antagonists.
Proceedings of the National Academy of Sciences of the United States of America 2004;101(9):2736-41.
2004: Xin Xu; William A Goddard
From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.
Proceedings of the National Academy of Sciences of the United States of America 2004;101(9):2673-7.
2004: Youyong Li; Shiang-Tai Lin; William A Goddard
Efficiency of various lattices from hard ball to soft ball: theoretical study of thermodynamic properties of dendrimer liquid crystal from atomistic simulation.
Journal of the American Chemical Society 2004;126(6):1872-85.
2004: Jonas Oxgaard; William A Goddard
Mechanism of Ru(II)-catalyzed olefin insertion and C-H activation from quantum chemical studies.
Journal of the American Chemical Society 2004;126(2):442-3.
2004: Jonas Oxgaard; Richard P Muller; William A Goddard; Roy A Periana
Mechanism of homogeneous Ir(III) catalyzed regioselective arylation of olefins.
Journal of the American Chemical Society 2004;126(1):352-63.
2004: Julius T Su; Richmond Sarpong; Brian M Stoltz; William A Goddard
Substituent effects and nearly degenerate transition states: rational design of substrates for the tandem Wolff-Cope reaction.
Journal of the American Chemical Society 2004;126(1):24-5.
2004: Prabal K Maiti; Tod A Pascal; Nagarajan Vaidehi; William A Goddard
The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number.
Nucleic acids research 2004;32(20):6047-56.
2004: Wely B Floriano; Nagarajan Vaidehi; Georgios Zamanakos; William A Goddard
HierVLS hierarchical docking protocol for virtual ligand screening of large-molecule databases.
Journal of medicinal chemistry 2004;47(1):56-71.
2003: Katherine Noyes Rogstad; Yun Hee Jang; Lawrence C Sowers; William A Goddard
First principles calculations of the pKa values and tautomers of isoguanine and xanthine.
Chemical research in toxicology 2003;16(11):1455-62.
2003: Alejandro Strachan; Adri C T van Duin; Debashis Chakraborty; Siddharth Dasgupta; William A Goddard
Shock waves in high-energy materials: the initial chemical events in nitramine RDX.
Physical review letters 2003;91(9):098301.
2003: Mamadou S Diallo; Andre Simpson; Paul Gassman; Jean-Loup Faulon; James H Johnson; William A Goddard; Patrick G Hatcher
3-D structural modeling of humic acids through experimental characterization, computer assisted structure elucidation and atomistic simulations. 1. Chelsea soil humic acid.
Environmental science & technology 2003;37(9):1783-93.
2003: Patrick Wintrode; Deqiang Zhang; Nagarajan Vaidehi; Frances H Arnold; William A Goddard
Protein dynamics in a family of laboratory evolved thermophilic enzymes.
Journal of molecular biology 2003;327(3):745-57.
2003: Deepshikha Datta; Nagarajan Vaidehi; Wely B Floriano; Kwang S Kim; Nemani V Prasadarao; William A Goddard
Interaction of E. coli outer-membrane protein A with sugars on the receptors of the brain microvascular endothelial cells.
Proteins 2003;50(2):213-21.
2003: Joseph Casanova; David R Kent; William A Goddard; John D Roberts
Quantum-mechanical calculations of the stabilities of fluxional isomers of C4H(7)(+) in solution.
Proceedings of the National Academy of Sciences of the United States of America 2003;100(1):15-9.
2002: Pin Wang; Nagarajan Vaidehi; David A Tirrell; William A Goddard
Virtual screening for binding of phenylalanine analogues to phenylalanyl-tRNA synthetase.
Journal of the American Chemical Society 2002;124(48):14442-9.
2002: Jan Sefcik; Ersan Demiralp; Tahir Cagin; William A Goddard
Dynamic Charge Equilibration-Morse stretch force field: application to energetics of pure silica zeolites.
Journal of computational chemistry 2002;23(16):1507-14.
2002: Xin Xu; William A Goddard
Peroxone chemistry: formation of H2O3 and ring-(HO2)(HO3) from O3/H2O2.
Proceedings of the National Academy of Sciences of the United States of America 2002;99(24):15308-12.
2002: Nagarajan Vaidehi; Wely B Floriano; Rene J Trabanino; Spencer E Hall; Peter L Freddolino; Eun Jung Choi; Georgios Zamanakos; William A Goddard
Prediction of structure and function of G protein-coupled receptors.
Proceedings of the National Academy of Sciences of the United States of America 2002;99(20):12622-7.
2002: Dean M Philipp; Richard P Muller; William A Goddard; Joey Storer; Mark McAdon; Mike Mullins
Computational insights on the challenges for polymerizing polar monomers.
Journal of the American Chemical Society 2002;124(34):10198-210.
2002: David R Kent; Neelendu Dey; Fredric Davidson; Françoise Gregoire; Krag A Petterson; William A Goddard; John D Roberts
An NMR and quantum mechanical investigation of solvent effects on conformational equilibria of butanedinitrile.
Journal of the American Chemical Society 2002;124(31):9318-22.
2002: Yun Hee Jang; William A Goddard; Katherine T Noyes; Lawrence C Sowers; Sungu Hwang; Doo Soo Chung
First principles calculations of the tautomers and pK(a) values of 8-oxoguanine: implications for mutagenicity and repair.
Chemical research in toxicology 2002;15(8):1023-35.
2002: Gyeong S Hwang; William A Goddard
Diffusion of the diboron pair in silicon.
Physical review letters 2002;89(5):055901.
2002: Deqiang Zhang; Nagarajan Vaidehi; William A Goddard; Joseph F Danzer; Derek Debe
Structure-based design of mutant Methanococcus jannaschii tyrosyl-tRNA synthetase for incorporation of O-methyl-L-tyrosine.
Proceedings of the National Academy of Sciences of the United States of America 2002;99(10):6579-84.
2002: David R Kent; Krag A Petterson; Françoise Gregoire; Ethan Snyder-Frey; Linda J Hanely; Richard P Muller; William A Goddard; John D Roberts
An NMR and quantum-mechanical investigation of tetrahydrofuran solvent effects on the conformational equilibria of 1,4-butanedioic acid and its salts.
Journal of the American Chemical Society 2002;124(16):4481-6.
2002: Xin Xu; Richard P Muller; William A Goddard
The gas phase reaction of singlet dioxygen with water: a water-catalyzed mechanism.
Proceedings of the National Academy of Sciences of the United States of America 2002;99(6):3376-81.
2002: Deepshikha Datta; Nagarajan Vaidehi; Xin Xu; William A Goddard
Mechanism for antibody catalysis of the oxidation of water by singlet dioxygen.
Proceedings of the National Academy of Sciences of the United States of America 2002;99(5):2636-41.
2001: David A Keire; Yun Hee Jang; L Li; S Dasgupta; William A Goddard; John E Shively
Chelators for radioimmunotherapy: I. NMR and ab initio calculation studies on 1,4,7,10-tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and 1,4,7-tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO3A1Pr).
Inorganic chemistry 2001;40(17):4310-8.
2000: Wely B Floriano; Nagarajan Vaidehi; William A Goddard; M S Singer; G M Shepherd
Molecular mechanisms underlying differential odor responses of a mouse olfactory receptor.
Proceedings of the National Academy of Sciences of the United States of America 2000;97(20):10712-6.
2000: C J La Francois; Yun Hee Jang; T Cagin; William A Goddard; Lawrence C Sowers
Conformation and proton configuration of pyrimidine deoxynucleoside oxidation damage products in water.
Chemical research in toxicology 2000;13(6):462-70.
1999: Derek Debe; William A Goddard
First principles prediction of protein folding rates.
Journal of molecular biology 1999;294(3):619-25.
1999: Derek Debe; M J Carlson; William A Goddard
The topomer-sampling model of protein folding.
Proceedings of the National Academy of Sciences of the United States of America 1999;96(6):2596-601.
1998: R A Bertsch; Nagarajan Vaidehi; Sunney I Chan; William A Goddard
Kinetic steps for alpha-helix formation.
Proteins 1998;33(3):343-57.
1998: Wely B Floriano; Marco A C Nascimento; Gilberto B Domont; William A Goddard
Effects of pressure on the structure of metmyoglobin: molecular dynamics predictions for pressure unfolding through a molten globule intermediate.
Protein science : a publication of the Protein Society 1998;7(11):2301-13.
1998: K A Brameld; W D Shrader; B Imperiali; William A Goddard
Substrate assistance in the mechanism of family 18 chitinases: theoretical studies of potential intermediates and inhibitors.
Journal of molecular biology 1998;280(5):913-23.
1998: K A Brameld; William A Goddard
The role of enzyme distortion in the single displacement mechanism of family 19 chitinases.
Proceedings of the National Academy of Sciences of the United States of America 1998;95(8):4276-81.
1997: Nagarajan Vaidehi; William A Goddard
The pentamer channel stiffening model for drug action on human rhinovirus HRV-1A.
Proceedings of the National Academy of Sciences of the United States of America 1997;94(6):2466-71.
1995: J S Evans; Sunney I Chan; William A Goddard
Prediction of polyelectrolyte polypeptide structures using Monte Carlo conformational search methods with implicit solvation modeling.
Protein science : a publication of the Protein Society 1995;4(10):2019-31.
1995: A M Mathiowetz; William A Goddard
Building proteins from C alpha coordinates using the dihedral probability grid Monte Carlo method.
Protein science : a publication of the Protein Society 1995;4(6):1217-32.
1995: J S Evans; A M Mathiowetz; Sunney I Chan; William A Goddard
De novo prediction of polypeptide conformations using dihedral probability grid Monte Carlo methodology.
Protein science : a publication of the Protein Society 1995;4(6):1203-16.
1994: A M Mathiowetz; A Jain; N Karasawa; William A Goddard
Protein simulations using techniques suitable for very large systems: the cell multipole method for nonbond interactions and the Newton-Euler inverse mass operator method for internal coordinate dynamics.
Proteins 1994;20(3):227-47.
1994: K W Plaxco; William A Goddard
Contributions of the thymine methyl group to the specific recognition of poly- and mononucleotides: an analysis of the relative free energies of solvation of thymine and uracil.
Biochemistry 1994;33(10):3050-4.
1993: J Tahir-Kheli; William A Goddard
Spinons and holons for the one-dimensional three-band Hubbard models of high-temperature superconductors.
Proceedings of the National Academy of Sciences of the United States of America 1993;90(21):9959-62.
1993: C Park; J L Campbell; William A Goddard
Design superiority of palindromic DNA sites for site-specific recognition of proteins: tests using protein stitchery.
Proceedings of the National Academy of Sciences of the United States of America 1993;90(11):4892-6.
1993: G Chen; William A Goddard
Mechanism of superconductivity in K3C60.
Proceedings of the National Academy of Sciences of the United States of America 1993;90(4):1350-3.
1992: C Park; J L Campbell; William A Goddard
Protein stitchery: design of a protein for selective binding to a specific DNA sequence.
Proceedings of the National Academy of Sciences of the United States of America 1992;89(19):9094-6.
1989: K W Plaxco; A M Mathiowetz; William A Goddard
Predictions of structural elements for the binding of Hin recombinase with the hix site of DNA.
Proceedings of the National Academy of Sciences of the United States of America 1989;86(24):9841-5.
1989: G Chen; J M Langlois; Y Guo; William A Goddard
Superconducting properties of copper oxide high-temperature superconductors.
Proceedings of the National Academy of Sciences of the United States of America 1989;86(10):3447-51.