Yaoming Xie

发表

Variable hapticity of the cyclooctatetraene ring in sandwich compounds of the first row transition metals

H. Schaefer, R. King, Hongyan Wang, 2010 .

Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its Al, Ga, In, and Tl Congeners.

H. Schaefer, F. Weinhold, Ming Lei, 2018, Inorganic chemistry.

Higher spin states in some low-energy bis(tetramethyl-1,2-diaza-3,5-diborolyl) sandwich compounds of the first row transition metals: boraza analogues of the metallocenes

H. Schaefer, R. King, Hao Feng, 2019, New Journal of Chemistry.

Enhanced Relative Stability of Metallabenzenes versus Metallocenes upon Ring Perfluorination: Nickel, Palladium, and Platinum Systems

H. Schaefer, R. King, Yaoming Xie, 2017 .

Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag(n) (n < or = 4).

H. Schaefer, Wenning Wang, Kangnian Fan, 2006, The Journal of chemical physics.

X-Ray Photoelectron Spectroscopic Studies of Carbon Fiber Surfaces. Part XVI: Core-Level and Valence-Band Studies of Pitch-Based Fibers Electrochemically Treated in Ammonium Carbonate Solution

Tiejun Wang, P. Sherwood, Yaoming Xie, 1992 .

X-Ray Photoelectron Spectroscopic Studies of Carbon Fibers. Part XIV: Electrochemical Treatment of Pitch-Based Fibers and the Surface and Bulk Structure Changes Monitored by XPS, XRD, and SEM

P. Sherwood, Yaoming Xie, 1990 .

X-Ray Photoelectron-Spectroscopic Studies of Carbon Fiber Surfaces. Part IX: The Effect of Microwave Plasma Treatment on Carbon Fiber Surfaces

P. Sherwood, Yaoming Xie, 1989 .

X-Ray Photoelectron-Spectroscopic Studies of Carbon Fiber Surfaces. Part XII: The Effect of Microwave Plasma Treatment on Pitch-Based Carbon Fiber Surfaces

P. Sherwood, Yaoming Xie, 1989 .

Binding modes of cabazitaxel with the different human β-tubulin isotypes: DFT and MD studies

H. Schaefer, Ce Song, Cuihong Wang, 2020, Journal of Molecular Modeling.

Cyclogallanes and Metalloaromaticity. Synthesis and Molecular Structure of Dipotassium Tris((2,6-dimesitylphenyl)cyclogallene), K2[(Mes2C6H3)Ga]3 (Mes = 2,4,6-Me3C6H2): A Structural and Theoretical Examination

H. Schaefer, P. Schreiner, Yaoming Xie, 1996 .

The Nature of the Gallium−Gallium Triple Bond

H. Schaefer, P. Schleyer, Jianrui Su, 1998 .

Tuning spin-states of carbynes and silylynes: a long jump with one leg.

H. Schaefer, R. Hoffmann, Hongyan Wang, 2014, Journal of the American Chemical Society.

Electron affinities of the radicals derived from cytosine.

H. Schaefer, Sunghwan Kim, S. Wheeler, 2005, Physical chemistry chemical physics : PCCP.

Radicals Derived from Guanine: Structures and Energetics

H. Schaefer, Q. Li, Yaoming Xie, 2005 .

X-ray photoelectron-spectroscopic studies of carbon fiber surfaces. 11. Differences in the surface chemistry and bulk structure of different carbon fibers based on poly(acrylonitrile) and pitch and comparison with various graphite samples

P. Sherwood, Yaoming Xie, 1990 .

Electron attachment to a hydrated DNA duplex: the dinucleoside phosphate deoxyguanylyl-3',5'-deoxycytidine.

Jiande Gu, Ning-Bew Wong, Yaoming Xie, 2010, Chemistry.

Structural and energetic characterization of a DNA nucleoside pair and its anion: deoxyriboadenosine (dA)-deoxyribothymidine (dT).

H. Schaefer, Jiande Gu, Yaoming Xie, 2005, The journal of physical chemistry. B.

Understanding electron attachment to the DNA double helix: the thymidine monophosphate-adenine pair in the gas phase and aqueous solution.

Jiande Gu, H. Schaefer III, Yaoming Xie, 2006, The journal of physical chemistry. B.

Electron attachment to nucleotides in aqueous solution.

H. Schaefer, Jiande Gu, Yaoming Xie, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Electron attachment induced proton transfer in a DNA nucleoside pair: 2'-deoxyguanosine-2'-deoxycytidine.

H. Schaefer, Jiande Gu, Yaoming Xie, 2007, The Journal of chemical physics.

Electron attachment to DNA single strands: gas phase and aqueous solution

H. Schaefer, Jiande Gu, Yaoming Xie, 2007, Nucleic acids research.

Electron attachment to oligonucleotide dimers in water: Microsolvation-assisted base-stacking forms

H. Schaefer, Jiande Gu, Yaoming Xie, 2009 .

The alkaline earth dimer cations (Be2 +, Mg2 +, Ca2 +, Sr2 +, and Ba2 +). Coupled cluster and full configuration interaction studies†

H. Schaefer, Yi Zhang, K. Peterson, 2013 .

A stable, neutral diborene containing a B=B double bond.

H. Schaefer, R. King, Yuzhong Wang, 2007, Journal of the American Chemical Society.

Planar, twisted, and trans-bent: conformational flexibility of neutral diborenes.

H. Schaefer, P. Schleyer, R. King, 2008, Journal of the American Chemical Society.

Prototypical metal–oxo bonds: the reactions of Cr(PF3)6, Fe(PF3)5, and Ni(PF3)4 with oxygen

H. Schaefer, Yaoming Xie, R. Zhong, 2015, Theoretical Chemistry Accounts.

Cyclization of thiocarbonyl groups in binuclear homoleptic nickel thiocarbonyls to give ligands derived from sulfur analogues of croconic and rhodizonic acids.

H. Schaefer, R. King, Qian-Shu Li, 2015, Inorganic chemistry.

Juxtaposition of the strong back-bonding carbonyl ligand and weak back-bonding acetonitrile ligand in binuclear iron complexes

R. King, Qian-Shu Li, Yaoming Xie, 2013, Transition Metal Chemistry.

The Umbrella-Shaped Trimethylenemethane Ligand in Iron Carbonyl Chemistry: Comparison with Butadiene and Cyclobutadiene Analogues

H. Schaefer, R. King, Hao Feng, 2012 .

Manganese carbonyl fluorides: are they viable molecules?

R. King, Qian-Shu Li, Yaoming Xie, 2012, Dalton transactions.

The hapticity of cyclooctatetraene in its first row mononuclear transition metal carbonyl complexes: Several examples of octahapto coordination

H. Schaefer, R. King, Hongyan Wang, 2010 .

From two-electron via four-electron to six-electron donor carbonyl groups in trinuclear derivatives of the oxophilic metal niobium.

H. Schaefer, R. King, Qian-Shu Li, 2009, Dalton Transactions.

Homoleptic binuclear chromium carbonyls: why haven’t they been synthesized as stable molecules? ☆

H. Schaefer, R. King, Yaoming Xie, 2005 .

The barrier height for decomposition of HN2

H. Schaefer, Jiande Gu, Yaoming Xie, 1998 .

Acceleration Effect of Bases on Mn Pincer Complex-Catalyzed CO2 Hydroboration.

H. Schaefer, Yaoming Xie, Longfei Li, 2022, Inorganic chemistry.

Carbonylic-Carbon-Centered Mechanism for Catalytic α-Methylation

H. Schaefer, Yaoming Xie, Longfei Li, 2021, Organometallics.

Reduction of Dinitrogen via 2,3'-Bipyridine-Mediated Tetraboration.

H. Schaefer, Huajie Zhu, Yaoming Xie, 2020, Journal of the American Chemical Society.

Unusual η1-Coordinated Alkyne and Alkene Complexes.

H. Schaefer, Yaoming Xie, Hua-Jie Zhu, 2019, Chemistry.

Metal-Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst.

H. Schaefer, Ming Lei, Yaoming Xie, 2018, Inorganic chemistry.

Homoleptic tetranuclear osmium carbonyls: from the rhombus via the butterfly to the tetrahedron.

H. Schaefer, R. King, Bing Xu, 2008, Dalton transactions.

Unsaturated trinuclear osmium carbonyls: comparison with their iron analogues.

H. Schaefer, R. King, Bing Xu, 2007, Dalton transactions.

The protonated water dimer: Extensive theoretical studies of H5O+2

H. Schaefer, Yaoming Xie, R. B. Remington, 1994 .

Stabilizing Borinium Cations [X-B-X]+ through Conjugation and Hyperconjugation Effects.

H. Schaefer, Yan Zhang, Yaoming Xie, 2019, Inorganic chemistry.

Carbonyl migration from phosphorus to the metal in binuclear phosphaketenyl metal carbonyl complexes to give bridging diphosphido complexes

H. Schaefer, R. King, Chaoyang Wang, 2015 .

Major differences between trifluorophosphine and carbonyl ligands in binuclear cyclopentadienyliron complexes

H. Schaefer, R. King, Qian-Shu Li, 2015 .

Homoleptic tetranuclear rhodium carbonyls: comparison with their iridium analogues.

H. Schaefer, R. King, Yaoming Xie, 2015, The journal of physical chemistry. A.

New titanium carbonyls: Ti2(CO)10, Ti2(CO)11, and Ti2(CO)12.

H. Schaefer, R. King, Z. Deng, 2015, The journal of physical chemistry. A.

Metallametallocenes: Sandwich Compounds of the First-Row Transition Metals (M, M′ = Fe, Co, Ni) Containing a Metallacyclopentadiene Ring

H. Schaefer, R. King, Hao Feng, 2013 .

Oxidation of carbene-stabilized diarsenic: diarsene dications and diarsenic radical cations.

Robert J. Gilliard, H. Schaefer, P. Schleyer, 2013, Journal of the American Chemical Society.

Binuclear pentafluorocyclopentadienyl metal carbonyls of iron, cobalt, and nickel: Effect of fluorine substitution

R. King, Qian-Shu Li, Yaoming Xie, 2013 .

Comparison of the difluoromethylene and carbonyl ligands in binuclear iron complexes

Yuehua Wu, R. King, Qian-Shu Li, 2013 .

Some “remarkably stable” chalcogen(II) dications, including comparisons with their structurally distinct monocations and neutrals

H. Schaefer, Hao Feng, Yaoming Xie, 2012 .

Unsaturation in binuclear iron trifluorophosphine carbonyl derivatives: comparison with binary iron carbonyls

R. King, Chaoyang Wang, Qian-Shu Li, 2012 .

Open chains versus closed rings: comparison of binuclear butadiene iron carbonyls with their cyclobutadiene analogues

H. Schaefer, R. King, Hao Feng, 2011 .

Highly Unsaturated Binuclear Butadiene Iron Carbonyls: Quintet Spin States, Perpendicular Structures, Agostic Hydrogen Atoms, and Iron-Iron Multiple Bonds

R. King, Hao Feng, Yaoming Xie, 2011, International journal of molecular sciences.

Binuclear Alkaline Earth Metal Compounds (Be, Mg, Ca, Sr, Ba) with α-Diimine Ligands: A Computational Study

H. Schaefer, Biao Wu, Qian-Shu Li, 2011 .

Electron attachment to hydrated oligonucleotide dimers: guanylyl-3',5'-cytidine and cytidylyl-3',5'-guanosine.

H. Schaefer, Jiande Gu, Yaoming Xie, 2010, Chemistry.

Hypervalent molecules, sulfuranes, and persulfuranes: review and studies related to the recent synthesis of the first persulfurane with all substituents carbon-linked

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2009 .

Energetic preference of dative fluorinemanganese bonds over direct manganesemanganese bonds in binuclear hexafluorocyclopentadiene manganese carbonyls

R. King, Qian-Shu Li, Yaoming Xie, 2016 .

Iron carbonyl thioboronyls: effect of substitution of sulfur for oxygen in the viability of binuclear complexes toward dissociation reactions

R. King, Xiumin Gao, Jing Yang, 2014, Theoretical Chemistry Accounts.

Five-electron donor bridging thionitrosyl groups in unsaturated binuclear manganese carbonyl derivatives

R. King, Qian-Shu Li, Yaoming Xie, 2013 .

Boronyl ligand as a member of the isoelectronic series BO(-) → CO → NO(+): viable cobalt carbonyl boronyl derivatives?

H. Schaefer, R. King, Qian-Shu Li, 2010, Inorganic chemistry.

The quest for trifluorophosphine as a bridging ligand in homoleptic binuclear and tetranuclear cobalt complexes

H. Schaefer, Qian-Shu Li, Huaqing Yang, 2010 .

Does the metal–metal sextuple bond exist in the bimetallic sandwich compounds Cr2(C6H6)2, Mo2(C6H6)2, and W2(C6H6)2?†

H. Schaefer, Yaoming Xie, R. Zhong, 2013 .

Synthesis of Methanesulfonic Acid Directly from Methane: The Cation Mechanism or the Radical Mechanism?

H. Schaefer, Yaoming Xie, Longfei Li, 2021, Journal of Physical Chemistry Letters.

How Small Can a Catenane Be?

H. Schaefer, N. L. Allinger, J. Lii, 2014, Journal of chemical theory and computation.

The reactions of Cr(CO)6, Fe(CO)5, and Ni(CO)4 with O2 yield viable oxo‐metal carbonyls

Zhi Sun, Rugang Zhong, Yaoming Xie, 2014, J. Comput. Chem..

Binuclear and trinuclear chromium carbonyls with linear bridging carbonyl groups: isocarbonyl versus carbonyl bonding of carbon monoxide ligands.

H. Schaefer, R. King, Qian-Shu Li, 2010, The journal of physical chemistry. A.

A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment.

H. Schaefer, Yundong Wu, Tian-Yu Sun, 2017, Organic letters.

The electron affinities of PF and PF2

Kaixian Chen, H. Schaefer, A. Viggiano, 1998 .

Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene.

Andrew C. Simmonett, H. Schaefer, F. Cotton, 2006, Chemical communications.

The radical anions and the electron affinities of perfluorinated benzene, naphthalene and anthracene.

H. Schaefer, F. Cotton, Yaoming Xie, 2003, Chemical communications.

Effect of metal complexation on the equilibrium between methylphosphepine and methylphosphanorcaradiene and their benzo analogues

H. Schaefer, R. King, Hao Feng, 2016 .

Metal-Metal Quintuple and Sextuple Bonding in Bent Dimetallocenes of the Third Row Transition Metals.

H. Schaefer, R. King, Bing Xu, 2010, Journal of chemical theory and computation.

Carbon-hydrogen bond activation in bridging cyclobutadiene ligands in unsaturated binuclear vanadium carbonyl derivatives

R. King, Yaoming Xie, Wenqian Chen, 2022, Journal of Molecular Modeling.

Tris(butadiene) Metal Complexes of the First Row Transition Metals Versus Coupling of Butadiene to Eight and Twelve-Carbon Hydrocarbon Chains.

H. Schaefer, R. King, Hao Feng, 2019, The journal of physical chemistry. A.

Energetics of Variable Hapticity of Carbocyclic Rings in Cyclopentadienylmetal Carbonyl Systems of the Second Row Transition Metals C5H5M(CO)nCmHm (M = Ru, Tc, Mo, Nb) Including Mechanistic Studies of Carbonyl Dissociation

R. King, Qun Chen, Mingyang He, 2018, Organometallics.

Structures of dimetallocenes M2(C5H5)2 (M = Zn, Cu, Ni, Co, Fe) and their perfluorinated derivatives

H. Schaefer, R. King, Yaoming Xie, 2017 .

Metal–metal bonding in biscycloheptatrienyl dimetal compounds of the second‐row transition metals

H. Schaefer, R. King, Qun Chen, 2017 .

Binuclear iron carbonyl complexes of thialene

H. Schaefer, R. King, Hao Feng, 2016 .

Binuclear rhenium carbonyl nitrosyls related to dicobalt octacarbonyl and their decarbonylation products

R. King, Bing Xu, Qian-Shu Li, 2016, Journal of Molecular Modeling.

Tetrafluoroethylene versus trifluoromethylfluorocarbene complexes of cobalt carbonyl

R. King, Jia-En He, Qian-Shu Li, 2016 .

1,3-Diphosphacyclobutadiene as a ligand in binuclear manganese carbonyl derivatives: Role of the ring phosphorus atoms

R. King, Hao Feng, Yaoming Xie, 2016 .

Binuclear phospholyl iron carbonyls: The limited role of the phosphorus atom in metal complexation

R. King, Hao Feng, Yaoming Xie, 2016 .

Theoretical studies on the desulfurization of benzothiophene (thianaphthene) and thienothiophene (thiophthene) by carbon–sulfur bond cleavage: binuclear iron carbonyl intermediates

H. Schaefer, R. King, Hao Feng, 2015 .

Density functional theory study of novel thioboronyl coupling reactions in unsaturated binuclear iron carbonyl derivatives

R. King, Xiumin Gao, Jing Yang, 2015 .

Binuclear 1,2-diaza-3,5-diborolyl iron carbonyls: Effect of replacing ring CC units with isoelectronic BN units

R. King, Hao Feng, Yaoming Xie, 2015 .

Coupling of trifluoromethyl isocyanide ligands in binuclear iron carbonyl complexes

R. King, Qian-Shu Li, Yaoming Xie, 2014 .

The rigidity of the central C4Fe2 unit in binuclear ferrole iron carbonyl derivatives upon decarbonylation

R. King, Hao Feng, Yaoming Xie, 2014 .

Bis(methylborole) sandwich compounds of the first row transition metals

R. King, Hao Feng, Yaoming Xie, 2014 .

From spiropentane to butterfly and tetrahedral structures in tetranuclear iron carbonyl carbide chemistry

H. Schaefer, R. King, Qian-Shu Li, 2014 .

Preference for trihapto/monohapto over bis(dihapto) metal–ligand bonding in binuclear hexafluorocyclopentadiene cobalt carbonyls

R. King, Qian-Shu Li, Yaoming Xie, 2014 .

The diversity of structural features in binuclear cyclobutadiene manganese carbonyls: Relationship to homoleptic manganese carbonyls and cyclopentadienyl chromium carbonyls

R. King, Hao Feng, Yaoming Xie, 2014 .

Construction of the tetrahedral trifluorophosphine platinum cluster Pt4(PF3)8 from smaller building blocks.

H. Schaefer, R. King, Qian-Shu Li, 2014, Inorganic chemistry.

Diverse bonding modes of the pentalene ligand in binuclear cobalt carbonyl complexes

R. King, Hongyan Wang, Hao Feng, 2014 .

Flyover Compounds and Bridging Bent Benzene Derivatives as Intermediates in the Cobalt Carbonyl Cyclotrimerization of Alkynes

H. Schaefer, R. King, Peng Wu, 2014 .

Metal chains versus metal triangles in trinuclear trimethylenemethane iron carbonyls related to Fe3(CO)12

R. King, Hao Feng, Yaoming Xie, 2014 .

Binuclear tungsten carbonyl nitrosyls: Comparison with valence isoelectronic Cr2(NO)2(CO)n

R. King, Limin Chen, Qun Chen, 2014 .

Diverse bonding modes and coupling reactions of the boronyl ligand in binuclear cyclopentadienyl cobalt derivatives: Analogies with isoelectronic binuclear cyclopentadienyliron carbonyls

R. King, Qian-Shu Li, Yaoming Xie, 2014 .

Binuclear cobalt carbonyl complexes of the strong π-acceptor trifluoromethyl isocyanide

R. King, Qian-Shu Li, Yaoming Xie, 2014 .

Methylborabenzene ligands in binuclear iron carbonyl derivatives: High spin states and iron–iron multiple bonding☆

R. King, Hao Feng, Yaoming Xie, 2013 .

Iron–iron bonding versus iron–phosphorus bonding in binuclear diphosphacyclobutadiene iron carbonyl complexes

R. King, Hao Feng, Yaoming Xie, 2013 .

The Energetics of Forming a Diiron Pentacarbonyl Complex of Indene: Stabilization of a High-Energy Tautomer

R. King, Hao Feng, Yaoming Xie, 2013 .

Binuclear butadiene chromium carbonyls: Comparison with their trimethylenemethane isomers

R. King, Hao Feng, Yaoming Xie, 2013 .

Binuclear methylaminobis(difluorophosphine) iron carbonyls: phosphorus–nitrogen bond cleavage in preference to iron–iron multiple bond formation

H. Schaefer, R. King, Qian-Shu Li, 2013 .

Bonding of Iron Tricarbonyl Units to Heptafulvene: Trimethylenemethane, Butadiene, and Allylic Coordination Modes

H. Schaefer, R. King, Hao Feng, 2013 .

The fluorophosphinidene ligand in cyclopentadienyliron carbonyl chemistry: Iron–iron multiple bonding versus higher spin states

R. King, Qian-Shu Li, Yaoming Xie, 2013 .

A new type of sandwich compound: homoleptic bis(trimethylenemethane) complexes of the first row transition metals

H. Schaefer, R. King, Hao Feng, 2013 .

The umbrella-shaped trimethylenemethane ligand in binuclear chromium carbonyl complexes

R. King, Hao Feng, Yaoming Xie, 2013 .

Major differences between the binuclear manganese boronyl carbonyl Mn2(BO)2(CO)9 and its isoelectronic chromium carbonyl analogue Cr2(CO)11.

R. King, Qian-Shu Li, Yaoming Xie, 2013, The journal of physical chemistry. A.

Effects of the strongly electron-withdrawing trifluoromethyl group in cobalt carbonyl chemistry

R. King, Qian-Shu Li, Yaoming Xie, 2013 .

Alkyne Dichotomy: Splitting of Bis(dialkylamino)acetylenes, Dimethoxyacetylene, Bis(methylthio)acetylene, and Their Heavier Congeners To Give Carbyne Ligands in Iron Carbonyl Derivatives

H. Schaefer, R. King, Hao Feng, 2013 .

Binuclear methylene and difluoromethylene iron carbonyls: A density functional theory study

Yuehua Wu, R. King, Chaoyang Wang, 2013 .

Terminal versus bridging methylborole ligands and agostic hydrogen atoms in binuclear cobalt carbonyl derivatives

R. King, Hao Feng, Yaoming Xie, 2012 .

Carbonyl versus butadiene dissociation in binuclear butadiene cobalt carbonyls

R. King, Hao Feng, Yaoming Xie, 2012 .

Isocyanide versus nitrile ligands and methyl versus trifluoromethyl substituents in metal carbonyl chemistry

R. King, Qian-Shu Li, Yaoming Xie, 2012 .

Prospects for three-electron donor boronyl (BO) ligands and dioxodiborene (B2O2) ligands as bridging groups in binuclear iron carbonyl derivatives.

R. King, Qian-Shu Li, Yaoming Xie, 2012, Inorganic chemistry.

Nine-Electron Donor Bridging Indenyl Ligands in Binuclear Iron Carbonyls

H. Schaefer, R. King, Hao Feng, 2012 .

Open chains versus closed rings: Comparison of binuclear butadiene cobalt carbonyls with cyclic hydrocarbon analogs

R. King, Hao Feng, Yaoming Xie, 2012 .

Molybdenum-molybdenum multiple bonding in homoleptic molybdenum carbonyls: comparison with their chromium analogues.

H. Schaefer, R. King, Yaoming Xie, 2012, The journal of physical chemistry. A.

Binuclear iron boronyl carbonyls isoelectronic with the well-known decacarbonyldimanganese

H. Schaefer, R. King, Qian-Shu Li, 2012 .

The Quest for Metal-Metal Quadruple and Quintuple Bonds in Metal Carbonyl Derivatives: Nb2(CO)9 and Nb2(CO)8.

H. Schaefer, R. King, Qian-Shu Li, 2012, Journal of chemical theory and computation.

Binuclear pentalene manganese carbonyl complexes: conventional trans and unconventional cis structures

H. Schaefer, R. King, Hao Feng, 2012 .

Tetramethyleneethane as a Bis(allylic) Ligand: 16-Electron Cobalt Configurations in Preference to Cobalt–Cobalt Bonding

H. Schaefer, R. King, Hao Feng, 2012 .

Binuclear ruthenium carbonyl nitrosyls: Comparison with Fe2(NO)2(CO)n and Rh2(CO)n

R. King, Jiao Yin, Qun Chen, 2015 .

Cyclic versus acyclic structures of six-carbon ligands in binuclear cobalt carbonyl derivatives: Some thermochemical observations

R. King, Peng Wu, Hao Feng, 2015 .

A binuclear trimethylenemethane cobalt carbonyl providing the first example of a low-energy perpendicular structure with acyclic hydrocarbon ligands

R. King, Hao Feng, Yaoming Xie, 2014 .

Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium

H. Schaefer, Hongyan Wang, R. King, 2014, Theoretical Chemistry Accounts.

Disulfide ligands and sulfur-bridging carbonyls: Remarkable examples in manganese carbonyl chemistry

H. Schaefer, R. King, Qian-Shu Li, 2013 .

Binuclear allyliron carbonyls: Fragile dimers and diverse types of allyl groups

R. King, Qian-Shu Li, Yaoming Xie, 2012 .

Binuclear methylborole nickel carbonyls

R. King, Hao Feng, Yaoming Xie, 2012 .

Binuclear dimethylaminoborole iron carbonyls: iron–iron multiple bonding versus nitrogen → iron dative bonding

H. Schaefer, H. Schaefer, Hao Feng, 2012, Theoretical Chemistry Accounts.

Binuclear heptalene iron carbonyl complexes: Comparison with related azulene and pentalene complexes

R. King, Hao Feng, Yaoming Xie, 2012 .

Binuclear cyclopentadienylvanadium carbonyl thiocarbonyls: Vanadium–vanadium bonding and four-electron donor bridging thiocarbonyl groups

R. King, Qian-Shu Li, Yaoming Xie, 2012 .

Are formal oxidation states above one viable in cyclopentadienylcopper cyanides?

H. Schaefer, R. King, Cong-zhi Wang, 2012, Journal of Molecular Modeling.

Versatile behavior of the fluorophosphinidene ligand in iron carbonyl chemistry.

R. King, Qian-Shu Li, Yaoming Xie, 2011, Inorganic chemistry.

Analogues of the Lavallo-Grubbs compound Fe3(C8H8)3: equilateral, isosceles, and scalene metal triangles in trinuclear cyclooctatetraene complexes M3(C8H8)3 of the first row transition metals (M = Ti, V, Cr, Mn, Fe, Co, and Ni).

H. Schaefer, R. King, Hongyan Wang, 2011, Inorganic chemistry.

Edge‐Bridging and Face‐Bridging Hydrogen Atoms in Trinuclear Rhenium Carbonyl Hydrides

H. Schaefer, R. King, Yaoming Xie, 2011 .

Unsaturation in binuclear cyclopentadienyliron carbonyl thiocarbonyls: Four-electron donor bridging thiocarbonyl groups versus metal–metal multiple bonds

R. King, Qian-Shu Li, Yaoming Xie, 2011 .

Unsaturation in binuclear cyclopentadienylchromium carbonyl thiocarbonyls: Viability of (η5-C5H5)2Cr2(CS)2(CO)3 in contrast to (η5-C5H5)2Cr2(CO)5

R. King, Qian-Shu Li, Yaoming Xie, 2011 .

Unsaturation in homoleptic tetranuclear iridium carbonyls: a comparison of density functional theory with the MP2 method in metal cluster structures

R. King, Qian-Shu Li, H. Schaefer III, 2011 .

Mononuclear bis(pentalene) sandwich compounds of the first-row transition metals: variable hapticity of the pentalene rings and intramolecular coupling reactions

H. Schaefer, R. King, Hao Feng, 2011 .

Triple-decker-sandwich versus rice-ball structures for tris(benzene)dimetal derivatives of the first-row transition metals.

H. Schaefer, R. King, Qian-Shu Li, 2011, The journal of physical chemistry. A.

Octahapto cyclooctatetraene rings and metal–metal multiple bonds in binuclear niobium carbonyl chemistry

R. King, Yaoming Xie, Xue-jun Feng, 2011 .

Binuclear Carbonylheptalenechromium Complexes: Partition of Heptalene into a Complexed Heptafulvene Subunit and an Uncomplexed 1,3-Diene Subunit for Coordination to a Multiply Bonded Pair of Chromium Atoms

R. King, Hao Feng, Yaoming Xie, 2011 .

Structural and thermodynamic aspects of the dissociation of cyclopentadienyl rings from homoleptic cyclopentadienyl early transition metal, cerium, and thorium derivatives

H. Schaefer, R. King, Qian-Shu Li, 2011, CP 2011.

The Remarkable Nb2(CO)12 with Seven-Coordinate Niobium: Decarbonylation to Nb2(CO)11 and Nb2(CO)10.

H. Schaefer, R. King, Qian-Shu Li, 2011, Journal of chemical theory and computation.

Binuclear Pentalene Iron Carbonyl Complexes

H. Schaefer, R. King, Hao Feng, 2011 .

Unsaturation in binuclear cyclopentadienylrhodium carbonyls: Comparison with their cobalt analogs

R. King, Limin Chen, Yaoming Xie, 2011 .

Analogies between binuclear phospholyl and cyclopentadienylmanganese carbonyl complexes: seven-electron donor bridging phospholyl rings

R. King, Hao Feng, Yaoming Xie, 2011 .

Mononuclear homoleptic allyl complexes of the first row transition metals: species with unusual metal electronic configurations.

H. Schaefer, R. King, Qian-Shu Li, 2011, The journal of physical chemistry. A.

Binuclear cyclopentadienylmetal cyclooctatetraene derivatives of the first row transition metals: effects of ring conformation on the bonding of an eight-membered carbocyclic ring to a pair of metal atoms.

H. Schaefer, R. King, Qian-Shu Li, 2011, The journal of physical chemistry. A.

Copper formal oxidation states above +1 in organometallic chemistry: the possibility of synthesizing cyclopentadienylcopper chlorides by oxidative addition reactions

H. Schaefer, R. King, Cong-zhi Wang, 2011 .

Fe3(BF)3(CO)8 structures with face-semibridging fluoroborylene ligands and a bicapped tetrahedral Fe3B3 cluster isoelectronic with Os6(CO)18

H. Schaefer, R. King, Liancai Xu, 2010 .

Unsaturation and variable hapticity in binuclear azulene manganese carbonyl complexes.

H. Schaefer, R. King, Hongyan Wang, 2010, Dalton transactions.

Chromium–Chromium Bonding in Binuclear Azulene Chromium Carbonyl Complexes

H. Schaefer, R. King, Hongyan Wang, 2010 .

Binuclear fluoroborylene manganese carbonyls

H. Schaefer, R. King, Liancai Xu, 2010 .

Binuclear Cyclopentadienylmanganese Carbonyl Thiocarbonyls: Four-Electron Donor Bridging Thiocarbonyl Groups of Two Types and a Bridging Acetylenedithiolate Ligand

H. Schaefer, R. King, Qian-Shu Li, 2010 .

Terminal versus bridging cyclobutadiene rings in binuclear nickel carbonyl derivatives: A cube-antiprism twist of the cyclobutadiene rings in the perpendicular structures

H. Schaefer, R. King, Hongyan Wang, 2010 .

Unsaturation in trinuclear cobalt carbonyl compounds of the type ECo3(CO)n (E = CH, CF, P, As; n = 9, 8, 7, 6) with Co3E tetrahedrane structures

H. Schaefer, R. King, Hai-ling Chen, 2010 .

Decarbonylation of As2Co2(CO)6, a binuclear cobalt carbonyl derivative of diarsenic

H. Schaefer, R. King, Qian-Shu Li, 2010 .

Dimerization of a fluorocarbyne complex to a tetrahedrane derivative: fluorocarbyne and difluoroacetylene cobalt carbonyl complexes.

H. Schaefer, R. King, Qian-Shu Li, 2010, Dalton transactions.

Heptahapticity in binuclear (cycloheptatrienyl)molybdenum carbonyl derivatives: the interplay between ring hapticity/planarity and metal-metal multiple bonding.

H. Schaefer, R. King, Yaoming Xie, 2010, Chemistry, an Asian journal.

Mixed Sandwich Compounds C5H5MC8H8 of the First-Row Transition Metals: Variable Hapticity of the Eight-Membered Ring

H. Schaefer, R. King, Hongyan Wang, 2010 .

The mixed sandwich compounds C5H5MC7H7 of the first row transition metals: variable hapticity of the seven-membered ring

H. Schaefer, Hongyan Wang, Yaoming Xie, 2010 .

Major difference between the isoelectronic fluoroborylene and carbonyl ligands: triply bridging fluoroborylene ligands in Fe3(BF)3(CO)9 isoelectronic with Fe3(CO)12.

H. Schaefer, R. King, Liancai Xu, 2010, Inorganic chemistry.

Neutral homoleptic tetranuclear iron carbonyls: why haven’t they been synthesized as stable molecules?

H. Schaefer, R. King, Qian-Shu Li, 2010 .

Formation of a four-electron donor carbonyl group in the decarbonylation of the unsaturated H2C2Fe2(CO)6 tetrahedrane as an alternative to an iron–iron triple bond

H. Schaefer, R. King, Qian-Shu Li, 2010 .

Binuclear manganese carbonyl thiocarbonyls: metal–metal multiple bonds versus four-electron donor thiocarbonyl groups

H. Schaefer, R. King, Qian-Shu Li, 2010 .

Inhibition of Alkyne Cyclotrimerization to Arenes on a Metal Site by Four-Electron Donation through Simultaneous Sigma and Pi Bonding: The Tris(alkyne)Tungsten Carbonyls

H. Schaefer, R. King, Qian-Shu Li, 2009 .

The highly unsaturated dimetal hexacarbonyls of manganese and rhenium: Alternatives to a formal metal-metal quintuple bond

H. Schaefer, R. King, Bing Xu, 2009 .

Mononuclear and binuclear cobalt carbonyl nitrosyls: comparison with isoelectronic nickel carbonyls

H. Schaefer, R. King, Qian-Shu Li, 2009 .

(Cyclopentadienyl)nitrosylmanganese Compounds: The Original Molecules Containing Bridging Nitrosyl Groups

H. Schaefer, R. King, B. Yan, 2009 .

The diversity of difluoroacetylene coordination modes obtained by coupling fluorocarbyne ligands on binuclear manganese carbonyl sites.

H. Schaefer, R. King, Qian-Shu Li, 2009, Chemistry.

Mononuclear and binuclear manganese carbonyl hydrides: the preference for bridging hydrogens over bridging carbonyls.

H. Schaefer, R. King, Qian-Shu Li, 2009, Dalton transactions.

Vanadium Carbonyl Nitrosyl Compounds: The Carbonyl Nitrosyl Chemistry of an Oxophilic Early Transition Metal

H. Schaefer, R. King, Hongyan Wang, 2009 .

Binuclear homoleptic rhodium carbonyls: structures, energetics, and vibrational spectra.

H. Schaefer, R. King, Yaoming Xie, 2009, Dalton transactions.

Electron accepting abilities of arylborane derivatives: Effect of fluorine substituents

H. Schaefer, R. King, Qian-Shu Li, 2009 .

The interplay between metal–metal bonds, four‐electron donor carbonyl groups, and five‐electron donor nitrosyl groups in highly unsaturated binuclear rhenium carbonyl nitrosyls

H. Schaefer, R. King, Bing Xu, 2009 .

Unexpected direct iron-fluorine bonds in trifluorophosphane iron complexes: an alternative to bridging trifluorophosphane and difluorophosphido groups.

H. Schaefer, R. King, Qian-Shu Li, 2008, Chemistry.

Unsaturated trinuclear ruthenium carbonyls: large structural differences between analogous carbonyl derivatives of the first, second, and third row transition metals.

H. Schaefer, R. King, Qian-Shu Li, 2008, Dalton transactions.

Dimetallocene carbonyls: The limits of the 18-electron rule and metal–metal multiple bonding in highly unsaturated molecules of the early transition metals

H. Schaefer, R. King, Qian-Shu Li, 2008 .

Formal chromium-chromium triple bonds and bent rings in the binuclear cycloheptatrienylchromium carbonyls (C7H7)2Cr2(CO)n (n = 6, 5, 4, 3, 2, 1, 0) : A density functional theory study

H. Schaefer, R. King, Hongyan Wang, 2008 .

Beyond the metal-metal triple bond in binuclear cyclopentadienylchromium carbonyl chemistry.

H. Schaefer, R. King, Qian-Shu Li, 2008, Dalton transactions.

Bis(cycloheptatrienyl) Derivatives of the First-Row Transition Metals : Variable Hapticity of the Cycloheptatrienyl Ring

H. Schaefer, R. King, Hongyan Wang, 2008 .

A Carbonyl Group Bridging Four Metal Atoms in a Homoleptic Carbonylmetal Cluster: The Remarkable Case of Co4(CO)11

H. Schaefer, R. King, Qian-Shu Li, 2008 .

The oxophilicity of vanadium in unsaturated homoleptic binuclear vanadium carbonyl structures

H. Schaefer, R. King, Qian-Shu Li, 2008 .

Homoleptic Carbonyls of the Second-Row Transition Metals: Evaluation of Hartree-Fock and Density Functional Theory Methods.

H. Schaefer, R. King, Jiande Gu, 2007, Journal of chemical theory and computation.

The Binuclear Cyclopentadienylvanadium Carbonyls (η5-C5H5)2V2(CO)7 and (η5-C5H5)2V2(CO)6: Comparison with Homoleptic Chromium Carbonyls

H. Schaefer, R. King, Qian-Shu Li, 2007 .

Addition of hydrogen atom/hydride anion to the double bonds of cytosine tautomers: radical and anion structures and energetics

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2006 .

Novel bromine oxyfluorides: structures, thermochemistry and electron affinities of BrOF n /BrO (n = 1–5)

H. Schaefer, Yaoming Xie, Liangfa Gong, 2005 .

Molecules for materials: structures, thermochemistry, and electron affinities of the digermanium fluorides Ge2Fn/Ge2Fn- (n = 1-6): a wealth of unusual structures.

H. Schaefer, Wenguo Xu, Qian-Shu Li, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

The Characterization of Metal–Metal Bonds in Unsaturated Binuclear Homoleptic Transition Metal Carbonyls. The Compliance Matrix

H. Schaefer, Yaoming Xie, 2003 .

The gallium–gallium triple bond in a realistic model. A density functional theory study of Na2[(C6H5)2C6H3GaGaC6H3(C6H5)2]

H. Schaefer, Yaoming Xie, G. Robinson, 2000 .

13C NMR relaxation and computational study of anisole and derivatives in the solution state

H. Schaefer, F. Salleh, Yaoming Xie, 2012 .

Carbene-stabilized diphosphorus.

H. Schaefer, P. Schleyer, R. King, 2008, Journal of the American Chemical Society.

X-Ray Photoelectron Spectroscopic Studies of Carbon Fibers. Part XV: Electrochemical Treatment on Pitch-Based Fibers by Potentiostatic and Galvanostatic Methods

P. Sherwood, Yaoming Xie, 1991 .

Labile Imidazolium Cyclopentadienides

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2019 .

I + (H2O)2 → HI + (H2O)OH Forward and Reverse Reactions. CCSD(T) Studies Including Spin-Orbit Coupling.

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2016, The journal of physical chemistry. B.

Remarkable hydrogen bonding in the radical anions of guanine–cytosine and adenine–thymine

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2012 .

A Cationic Magnesium-Based Dithiolene Radical

H. Schaefer, R. Ramasamy, Yuzhong Wang, 2022, Organometallics.

Symmetry breaking in the NO2 σ radical: Construction of the 2A1 and 2B2 states with Cs symmetry complete active space self‐consistent‐field wave functions

H. Schaefer, B. Yates, Yaoming Xie, 1990 .

What is the lowest energy structure of the NS2 molecule

H. Schaefer, Y. Yamaguchi, Yaoming Xie, 1990 .

NO2 radical spectroscopy: Vibrational frequencies, dipole moment, and the energy difference between the bent and linear stationary points on the ground state potential surface

H. Schaefer, Y. Yamaguchi, B. Yates, 1989 .

Activation of Ammonia by a Carbene-Stabilized Dithiolene Zwitterion.

H. Schaefer, V. Popik, Yuzhong Wang, 2022, Journal of the American Chemical Society.

Electron affinities of the bromine oxides BrOn, n = 1-4

H. Schaefer III, Yaoming Xie, Yan Wang, 2000 .

Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: Cl2On/Cl2O-n (n = 1-4)

H. Schaefer, P. Schleyer, Qian-Shu Li, 2003 .

The H2O2-NO2− and H2NO4− isomers of the nitrate anion-water complex

H. Schaefer, C. Deakyne, Yaoming Xie, 1991 .

III: PROPERTIES OF COMPLEX SYSTEMS

H. Schaefer, Chaeho Pak, Yaoming Xie, 2003 .

NHC-stabilized triorganozincates: syntheses, structures, and transformation to abnormal carbene-zinc complexes.

Robert J. Gilliard, H. Schaefer, P. Schleyer, 2012, Angewandte Chemie.

Aluminirene (HAlC2H2) and aluminirane (HAlC2H4): aluminum-substituted counterparts of cyclopropene and cyclopropane

H. Schaefer, Yaoming Xie, 1990 .

.pi. Electron Delocalization and Compression in Acyclic Acetylenic Precursors to Multidimensional Carbon Networks: Comparison with Experiment for the Recently Synthesized Tris(trimethylsilyl)-Substituted Tetraethynylmethane. Structures, Thermochemistry, Infrared Spectra, Polarizabilities, and Hyperp

Horst M. Sulzbach, H. Schaefer, B. Ma, 1994 .

Lewis base-complexed magnesium dithiolenes.

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2019, Chemical communications.

Redox chemistry of an anionic dithiolene radical.

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2019, Dalton transactions.

Stable Boron Dithiolene Radicals.

H. Schaefer, Yuzhong Wang, Michael K. Johnson, 2018, Angewandte Chemie.

A Stable Anionic Dithiolene Radical.

H. Schaefer, Yuzhong Wang, Michael K. Johnson, 2017, Journal of the American Chemical Society.

The characterization of simple organoaluminum fragments: AlCH, AlCH2, and AlCH3

H. Schaefer, Yaoming Xie, Suqian Jin, 1990 .

.pi.-Bonded complex between aluminum and ethylene

H. Schaefer, Y. Yamaguchi, B. Yates, 1989 .

The harmonic force field and vibrational spectra of pyrrole

J. E. Boggs, Kangnian Fan, Yaoming Xie, 1986 .

A study of the vibrational behavior of imidazole by the ab initio gradient method

J. E. Boggs, Kangnian Fan, Yaoming Xie, 1986 .

The infrared spectrum of the nitric oxide dimer cation: Problems for density functional theory and a muddled relationship to experiment

H. Schaefer, Yaoming Xie, Xiaoyuan Fu, 1999 .

The conjunction of aromaticity and hypervalency: the C5H5SF3 molecule 1,1,1-trifluorothiabenzene

H. Schaefer, Yaoming Xie, J. Thrasher, 1991 .

Geometries and rotation barriers of the simplest acylphosphines: Ab initio gradient calculations of the structures of formylphosphine and acetyldimethylphosphine

J. E. Boggs, Yaoming Xie, L. S. Khaikin, 1986 .

Tetraethynylethylene, a molecule with four very short CC single bonds. Interpretation of the infrared spectrum

H. Schaefer, B. Ma, Yaoming Xie, 1992 .

Octacarbonyldivanadium: a highly unsaturated binuclear metal carbonyl

H. Schaefer, R. King, Qian-Shu Li, 2006 .

Dinuclear versus Mononuclear Zinc Compounds from Reduction of LZnCl2 (L = α-Diimine Ligands): Effects of the Ligand Substituent, Reducing Agent, and Solvent

H. Schaefer, Biao Wu, Qian-Shu Li, 2008 .

The structure of the bitetrahedryl molecule—A major shift due to electron correlation: Effects of carbonyl substituents, implications for the structure of coupled tricyclo[3.1.0.02,6]hexyl, and extension to cubylcubane

H. Schaefer, N. L. Allinger, P. Aped, 1992 .

Electron attachment to solvated dGpdG: effects of stacking on base-centered and phosphate-centered valence-bound radical anions.

H. Schaefer, Jiande Gu, Yaoming Xie, 2012, Chemistry.

Structures, thermochemistry, vibrational frequencies and integrated infrared intensities of SF5CF3 and SF5 , with implications for global temperature patterns

H. Schaefer, Cui Xiao, Qian-shu Li, 2004 .

The germanium clusters Ge n (n = 1–6) and their anions: structures, thermochemistry and electron affinities

Wenguo Xu, Qian-shu Li, H. Schaefer III, 2004 .

Electron affinities, molecular structures, and thermochemistry of the fluorine, chlorine and bromine substituted methyl radicals

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2002 .

Fluorine Migration from Carbon to Iron and Fluorine–Iron Dative Bonds in Octafluorocyclohexadiene Iron Carbonyl Chemistry

H. Schaefer, R. King, Yaoming Xie, 2021 .

Bond distance inversion in the equilibrium geometry of the coupled tricyclo[3.1.0.02,6]hexyl molecule C12H14. A puzzling problem in molecular structure

H. Schaefer, Yaoming Xie, 1990 .

The bitetrahedral molecule C8H6: The shortest possible CC bond distance for a saturated hydrocarbon?

H. Schaefer, Yaoming Xie, 1989 .

Abnormal carbene-silicon halide complexes.

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2016, Dalton transactions.

A viable anionic N-heterocyclic dicarbene.

H. Schaefer, P. Schleyer, Yuzhong Wang, 2010, Journal of the American Chemical Society.

Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents.

H. Schaefer, Yundong Wu, Tian-Yu Sun, 2016, Chemical communications.

Protonation of carbene-stabilized diphosphorus: complexation of HP2(+).

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2016, Chemical communications.

Anionic N-Heterocyclic Dicarbene−Borane Binuclear Complexes

H. Schaefer, P. Schleyer, Yuzhong Wang, 2011 .

Carbene-Stabilized Parent Phosphinidene†

Robert J. Gilliard, H. Schaefer, P. Schleyer, 2010 .

Carbene stabilization of diarsenic: from hypervalency to allotropy.

H. Schaefer, P. Schleyer, Yuzhong Wang, 2010, Chemistry.

A Stable Silicon(0) Compound with a Si=Si Double Bond

H. Schaefer, R. King, Yuzhong Wang, 2008, Science.

Stabilization of Silicon-Carbon Mixed Oxides.

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2015, Journal of the American Chemical Society.

Stabilization of elusive silicon oxides.

H. Schaefer, P. Schleyer, Yuzhong Wang, 2015, Nature chemistry.

Cleavage of carbene-stabilized disilicon.

H. Schaefer, P. Schleyer, Yuzhong Wang, 2011, Journal of the American Chemical Society.

Carbene-stabilized beryllium borohydride.

Robert J. Gilliard, H. Schaefer, P. Schleyer, 2012, Journal of the American Chemical Society.

C5 Metalation of Imidazole-Based Monothiolates en Route to Selenothiolates

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2020 .

1,3,2-Diazaborole-derived carbene complexes of boron.

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2018, Dalton transactions.

Splitting molecular oxygen en route to a stable molecule containing diphosphorus tetroxide.

H. Schaefer, P. Schleyer, Yuzhong Wang, 2013, Journal of the American Chemical Society.

Carbene-stabilized diphosphorus: bidentate complexation of BH2(+).

H. Schaefer, P. Schleyer, Yuzhong Wang, 2011, Chemical communications.

Carbene-mediated synthesis of a germanium tris(dithiolene)dianion.

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2021, Chemical communications.

Carbene-Stabilized Disilicon as a Si-Transfer Agent: Synthesis of a Dianionic Silicon Tris(dithiolene) Complex.

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2020, Angewandte Chemie.

Tuning effects for some cyclic aromatic carbenes bearing remote amino groups.

H. Schaefer, Hao Feng, Yaoming Xie, 2014, The Journal of organic chemistry.

Facile Conversion of Bis-Silylene to Cyclic Silylene Isomers: Unexpected C-N and C-H Bond Cleavage.

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2017, Journal of the American Chemical Society.

The Recently Synthesized Dimagnesiabutadiene and the Analogous Dimetalla-Beryllium, -Calcium, -Strontium, and -Barium Compounds.

H. Schaefer III, Hao Feng, Yaoming Xie, 2016, Chemistry.

A new zinc–zinc-bonded compound with a dianionic α-diimine ligand: synthesis and structure of [Na(THF)2]2·[LZn–ZnL] (L = [(2,6-iPr2C6H3)N(Me)C]22−)

H. Schaefer, Biao Wu, Jie-hui Yu, 2007 .

On the chemistry of Zn-Zn bonds, RZn-ZnR (R = [{(2,6-Pri2C6H3)N(Me)C}2CH]): synthesis, structure, and computations.

Hongyan Wang, Yaoming Xie, Xiao-Juan Yang, 2005, Journal of the American Chemical Society.

Alkali metal compounds of a gallium(I) carbene analogue {:Ga[N(Ar)C(Me)]2} (Ar = 2,6-iPr2C6H3)

H. Schaefer, Biao Wu, Qian-Shu Li, 2011 .

Systematic Investigation of Electronic and Molecular Structures for the First Transition Metal Series Metallocenes M(C5H5)2 (M = V, Cr, Mn, Fe, Co, and Ni)

Yaoming Xie, H. Schaefer, Zhenfeng Xu, 2003 .

Spectroscopic detection and theoretical confirmation of the role of Cr2(CO)5(C5R5)2 and .Cr(CO)2(ketene)(C5R5) as intermediates in carbonylation of N=N=CHSiMe3 to O=C=CHSiMe3 by .Cr(CO)3(C5R5) (R = H, CH3).

H. Schaefer, R. King, Qian-Shu Li, 2007, Journal of the American Chemical Society.

Stabilizing a different cyclooctatetraene stereoisomer

H. Schaefer, R. Hoffmann, Ming Lei, 2017, Proceedings of the National Academy of Sciences.

Synthesis and Molecular Structure of (Mes2C6H3)B(Br)N(H)[(i-Pr2C6H3)] and an ab initio Examination of CH3BBr2 and CH3B(Br)NH2

H. Schaefer, Jianrui Su, Yaoming Xie, 1998 .

Unsaturation in Binuclear (Cyclobutadiene)cobalt Carbonyls with Axial and Perpendicular Structures: Comparison with Isoelectronic Binuclear Cyclopentadienyliron Carbonyls

H. Schaefer, Hongyan Wang, Yaoming Xie, 2007 .

1,1-Dilithioethylene: Toward Spectroscopic Identification of the Definitive Singlet Ground Electronic State of a Peculiar Structure.

H. Schaefer, Yaoming Xie, R. Zhong, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Tris(Butadiene) Compounds versus Butadiene Oligomerization in Second-Row Transition Metal Chemistry: Effects of Increased Ligand Fields

H. Schaefer, R. King, Qun Chen, 2021, Molecules.

Increasing the Ligand Field Strength in Butadiene Open Sandwich Compounds from the First to the Second Row Transition Metals

H. Schaefer, R. King, Qun Chen, 2020 .

Synthesis and molecular structure of an unusual –Ga–Ga–Ga– linked organometallic

H. Schaefer, Jianrui Su, Yaoming Xie, 2000 .

Hexalithiobenzene: a D6h equilibrium geometry with six lithium atoms in bridging positions

H. Schaefer, Yaoming Xie, 1991 .

ARE CYCLOGALLENES M2(GAH)3 (M = LI, NA, K) AROMATIC ?

H. Schaefer, P. Schreiner, Yaoming Xie, 1996 .

Binuclear nickel carbonyl thiocarbonyls: metal-metal multiple bonds versus four-electron donor thiocarbonyl groups.

H. Schaefer, R. King, Qian-Shu Li, 2010, Journal of Physical Chemistry A.

Trinuclear iron carbonyl thiocarbonyls: the preference for four- and six-electron donor bridging thiocarbonyl groups over metal-metal multiple bonding, while satisfying the 18-electron rule.

H. Schaefer, R. King, Qian-Shu Li, 2009, Inorganic chemistry.

(Acetylene)dicobalt Carbonyl Derivatives: Decarbonylation of the H2C2Co2(CO)6 Tetrahedrane

H. Schaefer, R. King, Qian-Shu Li, 2009 .

Agostic hydrogen atoms versus cobalt-cobalt multiple bonding in binuclear borole cobalt carbonyls

R. King, Hao Feng, Yaoming Xie, 2019, Inorganica Chimica Acta.

Diverse roles of hydrogen in rhenium carbonyl chemistry: hydrides, dihydrogen complexes, and a formyl derivative.

H. Schaefer, R. King, Yaoming Xie, 2010, Journal of Physical Chemistry A.

A Stable Naked Dithiolene Radical Anion and Synergic THF Ring-Opening.

H. Schaefer, Yuzhong Wang, Michael K. Johnson, 2020, Journal of the American Chemical Society.

The Energy Difference between the Triply-Bridged and All-Terminal Structures of Co₄(CO)₁₂, Rh₄(CO)₁₂, and Ir₄(CO)₁₂: A Difficult Test for Conventional Density Functional Methods.

H. Schaefer, Honglai Liu, Yunxiang Lu, 2015, Journal of chemical theory and computation.

Binuclear manganese and rhenium carbonyls M2(CO)n (n = 10, 9, 8, 7): comparison of first row and third row transition metal carbonyl structures.

Yaoming Xie, R. King, Bing Xu, 2008, Dalton transactions.

Vibrational frequencies of the homoleptic cobalt carbonyls: Co4(CO)12 and Co6(CO)16.

H. Schaefer, R. King, Yaoming Xie, 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

The rule breaking Cr2(CO)10. A 17 electron Cr system or a Cr=Cr double bond?

H. Schaefer, R. King, Yaoming Xie, 2003, Faraday discussions.

Flat Potential Energy Surface of the Saturated Binuclear Homoleptic Chromium Carbonyl Cr2(CO)11 with One, Two, and Three Bridging Carbonyls: Comparison with the Well-Known [HCr2(CO)10]- Anion and the Related [(μ-H)2Cr2(CO)9]2- and [(μ-H)2Cr2(CO)8]2- Dianions

H. Schaefer, Yaoming Xie, N. Richardson, 2001 .

Binuclear Homoleptic Iron Carbonyls: Incorporation of Formal Iron−Iron Single, Double, Triple, and Quadruple Bonds, Fe2(CO)x (x = 9, 8, 7, 6)

R. King, A. Schaefer, Yaoming Xie, 2000 .

Remarkable aspects of unsaturation in trinuclear metal carbonyl clusters: the triiron species Fe3(CO)n (n = 12, 11, 10, 9).

H. Schaefer, R. King, Hongyan Wang, 2006, Journal of the American Chemical Society.

Diatomic silylynes, germylynes, stannylynes, and plumbylynes: structures, dipole moments, dissociation energies, and quartet-doublet gaps of EH and EX (E = Si, Ge, Sn, Pb; X = F, Cl, Br, I).

H. Schaefer, Hao Feng, Yaoming Xie, 2013, Inorganic chemistry.

Core and valence band photoelectron spectroscopic studies of nickel oxidation in an anaerobic liquid cell

P. Sherwood, D. Paul, Yaoming Xie, 1993 .

Preference of three-electron donor boronyl groups over metal-metal multiple bonding in unsaturated binuclear manganese carbonyl boronyls: Comparison with isoelectronic binuclear chromium carbonyls

R. King, Qian-Shu Li, Yaoming Xie, 2018 .

Cyclopentadienyliron boronyl carbonyls as isoelectronic analogues of cyclopentadienylmanganese carbonyls except for boronyl ligand coupling reactions

R. King, Qian-Shu Li, Yaoming Xie, 2017 .

Competition between phosphorus lone pairs and ring π-systems in binding to transition metals: Binuclear diphosphacyclobutadiene cobalt carbonyl derivatives

R. King, Hao Feng, Yaoming Xie, 2017 .

Butadiene as a ligand in open sandwich compounds.

H. Schaefer, R. King, Hao Feng, 2018, Physical chemistry chemical physics : PCCP.

Effects of hetero atoms in the preferred structures of binuclear cyclopentadienyl manganese carbonyl analogues

R. King, Hao Feng, Yaoming Xie, 2014 .

Diverse bonding modes of the tetramethyleneethane ligand in binuclear iron carbonyl derivatives

R. King, Hao Feng, Yaoming Xie, 2013 .

Comparison of binuclear phospholyl chromium carbonyl derivatives with their cyclopentadienyl analogues: Role of the phosphorus atom in ligand-metal bonding

R. King, Hao Feng, Yaoming Xie, 2019, Inorganica Chimica Acta.

Bridging hydrogen atoms versus iron–iron multiple bonding in binuclear borole iron carbonyls

R. King, Hao Feng, Yaoming Xie, 2016 .

Binuclear methylborole iron carbonyls: iron-iron multiple bonds and perpendicular structures.

R. King, Hao Feng, Yaoming Xie, 2011, Inorganic chemistry.

The cyanate and 2-phosphaethynolate anion congeners ECO- (E = N, P, As, Sb, Bi): prelude to experimental characterization.

H. Schaefer, Honglai Liu, Yunxiang Lu, 2014, Inorganic chemistry.

Transition-Metal-Mediated Cleavage of a Si=Si Double Bond.

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2015, Angewandte Chemie.

Sulfur clusters: structure, infrared, and Raman spectra of cyclo-S6 and comparison with the hypothetical cyclo-O6 molecule

Kwang Soo Kim, H. Schaefer, Jee Hwan Jang, 1992 .

The thermodynamic stabilities of tricyclic tetraene C12H12 hydrocarbons

H. Schaefer, P. Schleyer, H. Bettinger, 1999 .

Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies

Chao Zhang, Meiling Zhang, Cuihong Wang, 2018, J. Comput. Chem..

Hydrogen bonding between the nitrate anion (conventional and peroxy forms) and the water molecule

H. Schaefer, C. Deakyne, Yaoming Xie, 1990 .

Dynamic complexation of copper(I) chloride by carbene-stabilized disilicon.

Robert J. Gilliard, H. Schaefer, P. Schleyer, 2014, Chemistry.

Theoretical study of anharmonicity in the vibrational spectrum of the perfluorocyclopropenyl cation

J. E. Boggs, Yaoming Xie, 1989 .

Five-electron donor versus seven-electron donor bridging phospholyl rings in binuclear cobalt carbonyl derivatives

R. King, Hao Feng, Yaoming Xie, 2012 .

Alternative modes of bonding of C4F8 units in mononuclear and binuclear iron carbonyl complexes

H. Schaefer, R. King, Yaoming Xie, 2019, New Journal of Chemistry.

Prolate Octahedral Ti2C4 Clusters in Binuclear Cyclobutadiene Titanium Carbonyls

Yaoming Xie, Wenqian Chen, Xiaohong Chen, 2021, Inorganica Chimica Acta.

Binuclear 1,3-diphosphacyclobutadiene vanadium carbonyls: Bending of the P2C2 ring in an unsaturated system with a vanadium-vanadium multiple bond

J. Li, R. King, Yaoming Xie, 2021 .

Bridging cyclobutadiene ligands with agostic hydrogen atoms in binuclear chromium carbonyl derivatives

R. King, Yaoming Xie, Shuyi Xie, 2020 .

1,3-Diphosphacyclobutadiene sandwich compounds as bidentate ligands in metal carbonyl chemistry: Binuclear chromium derivatives

R. King, Yaoming Xie, Xiaohong Chen, 2019 .

Ultrahigh Purity Graphite Electrode by Core Level and Valence Band XPS

P. Sherwood, Yaoming Xie, 1992 .

Protonated Digermane, Distannane, and Diplumbane: Can They Be Made in the Laboratory?

H. Schaefer, Yaoming Xie, Y. Hao, 2014 .

Conformational preferences of gas-phase helices: experiment and theory struggle to agree: the seven-residue peptide Ac-Phe-(Ala)5-Lys-H+.

H. Schaefer, Qian-Shu Li, T. Rizzo, 2012, Chemistry.

The computed force constants and vibrational spectra of toluene

J. E. Boggs, Yaoming Xie, James E. Boggs, 1986, Journal of computational chemistry.

Ligand conformations and spin states in open metallocenes of the first row transition metals having U-shaped 2,4-dimethylpentadienyl ligands

H. Schaefer, R. King, Hao Feng, 2016 .

Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeH n− (n = 0–4) and Ge2Hn/Ge2H n− (n = 0–6)

Qian-Shu Li, Yaoming Xie, Henry F. Schaefer, 2002, J. Comput. Chem..

The Naphthylcarbene Potential Energy Hypersurface

H. Schaefer, P. Schreiner, Yaoming Xie, 1997 .

The silyl anion (SiH−3): Cubic/quartic force field and anharmonic contributions to the fundamental vibrational frequencies

H. Schaefer, Y. Yamaguchi, Yaoming Xie, 1991 .

The silyl anion (SiH−3): Harmonic vibrational frequencies and infrared intensities predicted at the SCF, CISD, and CCSD levels of theory with substantial basis sets

H. Schaefer, Yaoming Xie, M. Shen, 1990 .

The electron affinity of CF

H. Schaefer, Yaoming Xie, 1994 .

Theoretical study of anharmonicity in the vibrational spectra of the cyclopropenyl cation and its deuterated analogs

J. E. Boggs, Yaoming Xie, 1989 .

The infrared spectrum of trimethylenemethane. Predictions of in-plane vibrational frequencies from correlated wave functions

H. Schaefer, Yaoming Xie, Charles P. Blahous, 1990 .

Isomerization of PO3-.(H2O)n clusters to H2PO4-.(H2O)n-1: transition states and barrier heights

H. Schaefer, B. Ma, P. Schleyer, 1993 .

Aquated metaphosphate (PO3-.cntdot.(H2O)n) clusters. Molecular anion structures, energetics, and vibrational frequencies

H. Schaefer, B. Ma, Yaoming Xie, 1993 .

Editorial for Bartlett special issue

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2005 .

Hydrogen bonding between the water molecule and the hydroxyl radical (H2O.HO) : the global minimum

H. Schaefer, Yaoming Xie, 1993 .

Hydrogen bonding between the water molecule and the hydroxyl radical (H2O⋅OH): The 2A‘ and 2A’ minima

H. Schaefer, Jee Hwan Jang, Yaoming Xie, 1991 .

The UV/VIS and IR absorption spectra of benzocyclopropenone in solid argon at 12 K

H. Schaefer, A. Schweig, Yaoming Xie, 1992 .

Near 0 eV electrons attach to nucleotides.

Jiande Gu, Yaoming Xie, Henry F Schaefer, 2006, Journal of the American Chemical Society.

Glycosidic bond cleavage of pyrimidine nucleosides by low-energy electrons: a theoretical rationale.

Jiande Gu, Yaoming Xie, Henry F Schaefer, 2005, Journal of the American Chemical Society.

New potential energy surface features for the Li + HF → LiF + H reaction.

Andrew C. Simmonett, H. Schaefer, Tongxiang Lu, 2013, The journal of physical chemistry. A.

Acetylene: Synergy between theory and experiment

J. K. Lundberg, H. Schaefer, R. Field, 1993 .

Naked organosulfur clusters: The infrared spectrum of the C2S molecule

H. Schaefer, Yaoming Xie, 1992 .

The arsenic clusters Asn (n = 1–5) and their anions: Structures, thermochemistry, and electron affinities

Yi Zhao, Wenguo Xu, Qian-Shu Li, 2004, J. Comput. Chem..

The HO2 + ion: A comparison of theoretical methods for the prediction of anharmonic vibrational frequencies

H. Schaefer, Y. Yamaguchi, B. Yates, 1989 .

The exothermic HCl + OH·(H2O) reaction: removal of the HCl + OH barrier by a single water molecule.

Henry F. Schaefer, Yaoming Xie, H. Schaefer, 2014, The Journal of chemical physics.

Communication: Some critical features of the potential energy surface for the Cl + H2O → HCl + OH forward and reverse reactions.

H. Schaefer, Yaoming Xie, Meiling Zhang, 2013, The Journal of chemical physics.

Mechanism of the C2H5+O2 reaction

W. D. Allen, H. Schaefer, Yaoming Xie, 1997 .

Structures and energetics of the tert-butyl cation: the final answer or a never-ending story?

H. Schaefer, Hao Feng, Yaoming Xie, 2011, Chemistry.

The electronic spectrum of NS2 : Low‐lying quartet states

H. Schaefer, Y. Yamaguchi, I. Alberts, 1991 .

The electronic spectra of SNS. Low‐lying doublet states

H. Schaefer, Y. Yamaguchi, I. Alberts, 1990 .

Binuclear homoleptic manganese carbonyls: Mn2(CO)x (x = 10, 9, 8, 7).

H. Schaefer, R. King, Jee Hwan Jang, 2003, Inorganic chemistry.

Structures, thermochemistry, and electron affinities of the disilicon fluorides, Si2F n /Si2F− n (n = 1–6)

H. Schaefer, Wenguo Xu, Qian-Shu Li, 2001 .

Structures, thermochemistry, and electron affinities of the germanium fluorides, GeFn/GeFn−(n=1–5)

Wenguo Xu, Henry F. Schaefer, Yaoming Xie, 1999 .

Characteristics of novel sandwiched beryllium, magnesium, and calcium dimers: C5H5BeBeC5H5, C5H5MgMgC5H5, and C5H5CaCaC5H5

H. Schaefer, E. Jemmis, Yaoming Xie, 2005 .

Isomerization of PO- 3×(H2O)n Clusters to H2PO- 4×(H2O)n-1: Transition States and Barrier Heights

H. Schaefer, B. Ma, P. Schleyer, 1994 .

The puzzling infrared spectra of the nitric oxide dimer radical cation: a systematic application of Brueckner methods

H. Schaefer, Yaoming Xie, 2000 .

The lowest triplet electronic states of polyacenes and perfluoropolyacenes

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2007 .

Hydrogen Abstraction Reaction H2Se + OH → H2O + SeH: Comparison with the Analogous Hydrogen Sulfide and Water Reactions.

H. Schaefer, Xiang-Rong Chen, Yaoming Xie, 2019, Inorganic chemistry.

The Hydrogen Abstraction Reaction H2S + OH → H2O + SH: Convergent Quantum Mechanical Predictions.

H. Schaefer, Xiang-Rong Chen, Yaoming Xie, 2017, The journal of physical chemistry. A.

Binuclear Cyclopentadienylmetal Methylene Sulfur Dioxide Complexes of Rhodium and Iridium Related to a Photochromic Metal Dithionite Complex.

H. Schaefer, R. King, Chaoyang Wang, 2017, Inorganic chemistry.

The Symmetric Exchange Reaction OH + H2O → H2O + OH: Convergent Quantum Mechanical Predictions.

H. Schaefer, Yaoming Xie, Guoliang Li, 2016, The journal of physical chemistry. A.

The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods.

Yaoming Xie, H. Schaefer, Qian-Shu Li, 2012, Physical chemistry chemical physics : PCCP.

Guanine nucleotides: base-centered and phosphate-centered valence-bound radical anions in aqueous solution.

H. Schaefer, Jiande Gu, Yaoming Xie, 2010, The journal of physical chemistry. B.

Anchoring the potential energy surface for the Br + H2O → HBr + OH reaction

Henry F. Schaefer, Yaoming Xie, H. Schaefer, 2014, Theoretical Chemistry Accounts.

Highly Oriented Pyrolytic Graphite by Core Level and Valence Band XPS

P. Sherwood, Yaoming Xie, 1992 .

The reaction of alkyl hydropersulfides (RSSH, R = CH3 and tBu) with H2S in the gas phase and in aqueous solution.

H. Schaefer, Yundong Wu, J. Fukuto, 2019, Physical chemistry chemical physics : PCCP.

Perfluoroolefin complexes versus perfluorometallacycles and perfluorocarbene complexes in cyclopentadienylcobalt chemistry.

H. Schaefer, R. King, Yaoming Xie, 2020, Physical chemistry chemical physics : PCCP.

Probing the Potential Energy Profile of the I + (H2O)3 → HI + (H2O)2OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included

H. Schaefer, Guoliang Li, Yan Lin, 2023, Molecules.

The water trimer reaction OH + (H2O)3 → (H2O)2OH + H2O.

H. Schaefer, Yaoming Xie, Jared D Weidman, 2020, Physical chemistry chemical physics : PCCP.

The Nature of Lithium Bonding in C2H2Li2, C6Li6, and Lithium Halide Dimers

H. Schaefer, Yaoming Xie, Bin Peng, 2019 .

Noncovalent Interactions between Molecular Hydrogen and the Alkali Fluorides: H-H···F-M (M = Li, Na, K, Rb, Cs). High Level Theoretical Predictions and SAPT Analysis.

Kevin B. Moore, H. Schaefer, K. Peterson, 2018, Journal of chemical theory and computation.

The water dimer reaction OH + (H2O)2 → (H2O)-OH + H2O.

H. Schaefer, Yaoming Xie, Guoliang Li, 2017, Physical Chemistry, Chemical Physics - PCCP.

From gas-phase to liquid water chemical reactions: The F + (H 2 O) n , n = 1-4 systems

H. Schaefer, Yaoming Xie, Guoliang Li, 2016 .

The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction

Hui Wang, Guoliang Li, Qian-Shu Li, 2016, J. Comput. Chem..

From gas-phase to liquid-water chemical reactions: the fluorine atom plus water trimer system.

H. Schaefer, Qian-Shu Li, Yaoming Xie, 2015, Angewandte Chemie.

Can oxywater be made

H. Schaefer, Yaoming Xie, H. Huang, 1996 .

Is the oxywater radical cation more stable than neutral oxywater

W. D. Allen, H. Schaefer, Y. Yamaguchi, 1996 .

F + (H2O)2 reaction: the second water removes the barrier.

Yaoming Xie, Henry F Schaefer, H. Schaefer, 2013, The journal of physical chemistry. A.

HP−4: the monoconjugate base from tetraphosphabicyclobutane. Evidence for an exo ground state conformation in the gas phase

H. Schaefer, T. Hamilton, Yaoming Xie, 1993 .

Unusual Structures of the Parent Molecules Diarsene, Distibene, and Dibismuthene. Toward Their Observation.

H. Schaefer, Yaoming Xie, Guoliang Li, 2020, Chemistry.

The molecular structure and infrared and Raman spectra of SCCCS

H. Schaefer, Yaoming Xie, 1999 .

Conformations of allyl amine: theory vs experiment.

H. Schaefer, Sunghwan Kim, M. Leininger, 2007, The journal of physical chemistry. A.

Spin-orbit corrected potential energy surface features for the I ((2)P(3/2)) + H2O → HI + OH forward and reverse reactions.

H. Schaefer, Jiande Gu, Yaoming Xie, 2014, Physical chemistry chemical physics : PCCP.

Moving on from F+H2: the more challenging reaction between atomic fluorine and methylamine.

H. Schaefer, Hao Feng, Yaoming Xie, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Is there an entrance complex for the F+NH3 reaction?

H. Schaefer, Hao Feng, Yaoming Xie, 2011, Chemistry, an Asian journal.

X-ray photoelectron spectroscopic studies of carbon fiber surfaces. Part 10. Valence-band studies interpreted by X-.alpha. calculations and the differences between PAN- and pitch-based fibers

P. Sherwood, Yaoming Xie, 1989 .

AS4 PAN‐based Carbon Fiber by Core Level and Valence Band XPS

P. Sherwood, Yaoming Xie, 1992 .

The SiOH–HSiO system: A high level quantum mechanical study

H. Schaefer, Y. Yamaguchi, Yaoming Xie, 1996 .

The silaformyl radical HSiO and its SiOH isomer

H. Schaefer, Yaoming Xie, 1990 .

Hypervalency avoided: simple substituted BrF3 and BrF5 molecules. Structures, thermochemistry, and electron affinities of the bromine hydrogen fluorides HBrF2 and HBrF4.

H. Schaefer, Qian-shu Li, Yaoming Xie, 2004, Journal of the American Chemical Society.

Features of the potential energy surface for the SiO + OH → SiO2 + H reaction: relationship to oxygen isotopic partitioning during gas phase SiO2 formation

H. Schaefer, Yaoming Xie, Y. Hao, 2014 .

The Li···HF van der Waals minimum and the barrier to the deep HF–Li potential well†

W. D. Allen, H. Schaefer, Chia-Hua Wu, 2014 .

Theory and applications of spin-restricted open-shell Møller-Plesset theory

H. Schaefer, J. Pople, N. Handy, 1993 .

DNA nucleosides and their radical anions: molecular structures and electron affinities.

Jiande Gu, Yaoming Xie, H. Schaefer III, 2004, Journal of the American Chemical Society.

A [10]Annulene isomer may be aromatic, after all

Henry F. Schaefer, Yaoming Xie, Haijun Jiao, 1995 .

New Isomers of N 8 without Double Bonds

H. Schaefer, A. Tian, Yaoming Xie, 1997 .

Aspects of the reaction mechanism of ethane combustion. 2. Nature of the intramolecular hydrogen transfer

David Moncrieff, Henry F. Schaefer, Yaoming Xie, 1994 .

Benchmarking the Electron Affinity of Uracil.

Henry F Schaefer, Jiande Gu, Yaoming Xie, 2014, Journal of chemical theory and computation.

[10]Annulene: The Wealth of Energetically Low-Lying Structural Isomers of the Same (CH)10 Connectivity

H. Schaefer, J. P. Bowen, Yaoming Xie, 1994 .

Gallium Clusters Gan (n = 1−6): Structures, Thermochemistry, and Electron Affinities

Wenguo Xu, Henry F. Schaefer, Yaoming Xie, 2004 .

Tetranuclear iron carbonyl complexes with a central tin atom: relationship to iron carbonyl carbides

Ju-feng Zhao, R. King, Yaoming Xie, 2018 .

Trifluorophosphine as a bridging ligand in homoleptic binuclear nickel complexes.

H. Schaefer, R. King, Qian-Shu Li, 2010, The journal of physical chemistry. A.

Unsaturation in binuclear cyclopentadienyliron carbonyls.

H. Schaefer, R. King, Hongyan Wang, 2006, Inorganic chemistry.

Binuclear cobalt thiocarbonyl carbonyl derivatives: comparison with homoleptic binuclear cobalt carbonyls.

H. Schaefer, R. King, Qian-Shu Li, 2009, Inorganic chemistry.

Iron carbonyl thiocarbonyls: effect of substituting a thiocarbonyl group for a carbonyl group in mononuclear and binuclear iron carbonyl derivatives.

H. Schaefer, R. King, Qian-Shu Li, 2009, Inorganic chemistry.

Binuclear cyclopentadienylcobalt carbonyls: comparison with binuclear iron carbonyls.

H. Schaefer, R. King, Hongyan Wang, 2005, Journal of the American Chemical Society.

Chromium carbonyl nitrosyls: comparison with isoelectronic manganese carbonyl derivatives.

H. Schaefer, R. King, Hongyan Wang, 2007, Inorganic chemistry.

Designing new Togni reagents by computation.

Henry F Schaefer, Yun-Dong Wu, Ying Chen, 2019, Chemical communications.

Electron Affinities of the Bromine Fluorides, BrFn (n = 1−7)

H. Schaefer, Chaeho Pak, Yaoming Xie, 1998 .

The role of the phosphorus lone pair in the low-energy binuclear phospholyl vanadium carbonyl structures: comparison with cyclopentadienyl analogues

R. King, Yaoming Xie, Wenqian Chen, 2021, Theoretical Chemistry Accounts.

Stabilization of binuclear chromium carbonyls by substitution of thiocarbonyl groups for carbonyl groups: nearly linear structures for Cr(2)(CS)(2)(CO)(9).

H. Schaefer, R. King, Qian-Shu Li, 2010, The journal of physical chemistry. A.

The dichotomy of dimetallocenes: coaxial versus perpendicular dimetal units in sandwich compounds.

Yaoming Xie, R. King, H. Schaefer III, 2005, Journal of the American Chemical Society.

Bis(heptalene) “submarine” metal dimer sandwich compounds (C12H10)2M2 (M = Ti, V, Cr, Mn, Fe, Co, Ni)

H. Schaefer, R. King, Hao Feng, 2013, Journal of Molecular Modeling.

Binuclear iron carbonyl nitrosyls: bridging nitrosyls versus bridging carbonyls.

H. Schaefer, R. King, Hongyan Wang, 2008, Inorganic chemistry.

Manganese carbonyl nitrosyls: comparison with isoelectronic iron carbonyl derivatives.

H. Schaefer, R. King, Hongyan Wang, 2006, Inorganic chemistry.

Unsaturated Binuclear Cyclopentadienylosmium Carbonyl Derivatives: Comparison with Their Iron Analogues

H. Schaefer, R. King, Bing Xu, 2008 .

Triple decker sandwiches and related compounds of the first row transition metals with cyclopentadienyl and hexafluorobenzene rings: remarkable effects of fluorine substitution.

H. Schaefer, R. King, Qian-Shu Li, 2015, Physical chemistry chemical physics : PCCP.

X-ray photoelectron-spectroscopic studies of carbon fiber surfaces. Part 13. Valence-band studies of oxidized fibers interpreted by X.alpha. calculations

P. Sherwood, Yaoming Xie, 1991 .

Ring structure of the NO dimer radical cation: A possible new assignment of the mysterious IR absorption at 1424 cm−1

H. Schaefer, Wenning Wang, Kangnian Fan, 2002 .

Are Heterocyclic 2π-Electron Aromatic Systems HC−Ga(H)−CH, M[HGa−C(H)−GaH], [HGa−C(H)−GaH]-, HSi−Ga(H)−SiH, M[HGa−Si(H)−GaH] (M = Li, Na, and K), and [HGa−Si(H)−GaH]- Stable?

H. Schaefer, P. Schreiner, Yaoming Xie, 1998 .

To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

Jerzy Leszczynski, Jiande Gu, Henry F. Schaefer, 2008 .

Bonding of seven carbonyl groups to a single metal atom: theoretical study of M(CO)n (M = Ti, Zr, Hf; n = 7, 6, 5, 4).

H. Schaefer, R. King, Qian-Shu Li, 2008, Journal of the American Chemical Society.

Reply to ‘Comment on ‘To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers’ [Chem. Phys. Lett. 459 (2008) 164]’

H. Schaefer, Jing Wang, J. Leszczynski, 2009 .

Carbene-Stabilized Dithiolene (L0) Zwitterions.

H. Schaefer, Yuzhong Wang, J. Glushka, 2021, Angewandte Chemie.

Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be2H2, Mg2H2, Ca2H2, Sr2H2, and Ba2H2. Proposals for Observations.

H. Schaefer, Yaoming Xie, N. Tkachenko, 2020, Inorganic chemistry.

[7]Circulene: a remarkably floppy polycyclic aromatic C28H14 isomer

H. Schaefer, Yaoming Xie, I. Ignatyev, 1993 .

Methylnitrene; theoretical predictions of its molecular structure and comparison with the conventional C-N single bond in methylamine

G. Scuseria, H. Schaefer, Y. Yamaguchi, 1989 .

Molecular oxygen dianions trapped in lithium cluster cages.

H. Schaefer, P. Schleyer, Qian-Shu Li, 2006, Inorganic chemistry.

New titanium carbonyls: Ti2(CO)10, Ti2(CO)11, and Ti2(CO)12.

H. Schaefer, R. King, Z. Deng, 2015, The journal of physical chemistry. A.

Protonation of carbene-stabilized diphosphorus: complexation of HP2(+).

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2016, Chemical communications.

Phosphine-Mediated Cleavage of Sulfur–Sulfur Bonds

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2022, Organometallics.

Electron attachment to a hydrated DNA duplex: the dinucleoside phosphate deoxyguanylyl-3',5'-deoxycytidine.

N. Wong, Yaoming Xie, J. Gu, 2010, Chemistry.

Push-Pull Stabilization of Parent Monochlorosilylenes.

H. Schaefer, Yuzhong Wang, Yaoming Xie, 2016, Journal of the American Chemical Society.