Paul von Ragué Schleyer

发表

Ab initio models for multiple‐hydrogen exchange: Comparison of cyclic four‐ and six‐center systems

Dietmar Heidrich, Nicolaas J. R. van Eikema Hommes, Paul von Ragué Schleyer, 1993, J. Comput. Chem..

A new method for empirical force field calculations on localized and delocalized carbocations

Timothy Clark, Paul von Ragué Schleyer, Bernd Reindl, 1996, J. Comput. Chem..

Ab initio calculations on phosphorus compounds. II. Effects of disubstitution on ligand apicophilicity in phosphoranes

Peng Wang, Paul von Ragué Schleyer, Yala Zhang, 1993, J. Comput. Chem..

General aspects and methods of investigation

Paul von Ragué Schleyer, George A. Olah, 1968 .

Is tetrahedral H42+ a minimum? Anomalous behavior of popular basis sets with the standard p exponents on hydrogen

Wolfram Koch, Nicolaas J. R. van Eikema Hommes, Paul von Ragué Schleyer, 1993, J. Comput. Chem..

Bay‐type H···H “bonding” in cis‐2‐butene and related species: QTAIM versus NBO description

Paul von Ragué Schleyer, Frank Weinhold, William C. McKee, 2014, J. Comput. Chem..

Theoretical investigation of the relative stabilities of XSSX and X2SS isomers (X = F, Cl, H, and CH3)

Paul von Ragué Schleyer, F. Matthias Bickelhaupt, Miquel Solà, 1995, J. Comput. Chem..

The structure and stability of Si60 and Ge60 cages: A computational study

Timothy Clark, Paul von Ragué Schleyer, Walter Thiel, 2003, J. Comput. Chem..

The structures of LiNC, NaNC, and KNC: Potential energy surface for the orbiting motion of the metal cation around the CN group

Paul von Ragué Schleyer, Pavel Hobza, Andrea Dorigo, 1994, J. Comput. Chem..

NMR chemical shielding surface of N-Acetyl-N-Methylalaninamide: A density functional study

Paul von Ragué Schleyer, Peter R. Schreiner, Henry F. Schaefer, 1997, J. Comput. Chem..

Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene

Paul von Ragué Schleyer, José A. Sordo, Tomás Luis Sordo, 1996, J. Comput. Chem..

The existence of secondary orbital interactions

Paul von Ragué Schleyer, Rainer Herges, Henry F. Schaefer, 2007, J. Comput. Chem..

An appreciation

Paul von Ragué Schleyer, 2001, J. Comput. Chem..

Insertion of C50 into single‐walled carbon nanotubes: Selectivity in interwall spacing and C50 isomers

Jijun Zhao, Zhen Zhou, Paul von Ragué Schleyer, 2008, J. Comput. Chem..

Empirical force-field and ab initio calculations on delocalized open chain cations

Timothy Clark, Paul von Ragué Schleyer, Bernd Reindl, 1997, J. Comput. Chem..

On the growth of bibliographies with time: an exercise in bibliometric prediction

Paul von Ragué Schleyer, Norman L. Allinger, N. L. Allinger, 1990 .

Structures and stabilization energies of methyl anions with main group substituents from the first five periods

Paul von Ragué Schleyer, Ahmed M. El-Nahas, P. Schleyer, 1994, J. Comput. Chem..

Tetradehydrobenzenes: Singlet−Triplet Energy Separations and Vibrational Frequencies

Paul von Ragué Schleyer, Henry F. Schaefer, Holger F. Bettinger, 1999 .

Ab initio models for metalation and hydrogenolysis reactions involving organolithium compounds

Paul von Ragué Schleyer, Elmar Kaufmann, Stefan Sieber, 1989 .

Hydrogenolysis, IV. Gas phase decarboxylation of carboxylic acids

Paul von Ragué Schleyer, P. Schleyer, W. F. Maier, 1982 .

X-ray structural analyses of organolithium compounds

Paul von Ragué Schleyer, William N. Setzer, W. Setzer, 1985 .

Novel Carbon Nanotube Peapods Encapsulating Au 32 Golden Fullerene

Bin Wen, Paul von Ragué Schleyer, Jijun Zhao, 2006 .

Consequences of Triplet Aromaticity in 4nπ‐Electron Annulenes: Calculation of Magnetic Shieldings for Open‐Shell Species

Paul von Ragué Schleyer, Peter R. Schreiner, Valentin Gogonea, 1998 .

Aromaticity in three dimensions. 4. Influence of orbital compatibility on the geometry and stability of capped annulene rings with six interstitial electrons

Paul von Ragué Schleyer, Eluvathingal D. Jemmis, P. Schleyer, 1982 .

Is C60 buckminsterfullerene aromatic?

Clémence Corminboeuf, Paul von Ragué Schleyer, Xin Lu, 2012, Physical chemistry chemical physics : PCCP.

Applications and evaluations of IGLO (individual gauge for localized orbitals) chemical shift calculations for organolithium compounds

Nicolaas J. R. van Eikema Hommes, Paul von Ragué Schleyer, Ulrich Fleischer, 1991 .

Al₂C monolayer: the planar tetracoordinate carbon global minimum.

Paul von Ragué Schleyer, P. Schleyer, Zhongfang Chen, 2014, Nanoscale.

Singlet C2H2Li2: Acetylenic and 1,2-Dilithioethene Isomers. A Remarkably Congested Potential Energy Hypersurface for a Simple Organometallic System

Paul von Ragué Schleyer, Henry F. Schaefer, Evan E. Bolton, 1994 .

Geometries and energies of complexes between formaldehyde and first- and second-row cations. A theoretical study

Paul von Ragué Schleyer, Jayaraman Chandrasekhar, J. Chandrasekhar, 1984 .

Relationships in the Rotational Barriers of All Group 14 Ethane Congeners H3X-YH3 (X, Y = C, Si, Ge, Sn, Pb). Comparisons of ab Initio Pseudopotential and All-Electron Results

Paul von Ragué Schleyer, Martin Kaupp, Matthias Bremer, 1992 .

Stability and Three-Dimensional Aromaticity of closo-Monocarbaborane Anions, CBn-1Hn-, and closo-Dicarboranes, C2Bn-2Hn

Paul von Ragué Schleyer, P. Schleyer, Katayoun Najafian, 1998 .

Interrelationship between Conformation and Theoretical Chemical Shifts. Case Study on Glycine and Glycine Amide

Paul von Ragué Schleyer, Henry F. Schaefer, Horst M. Sulzbach, 1994 .

The mechanisms of carbonium ion rearrangements of tricycloundecanes elucidated by empirical force field calculations

Yoshiaki Inamoto, Naotake Takaishi, Paul von Ragué Schleyer, 1977 .

Properties of fullerene[50] and D5h decachlorofullerene[50]: a computational study.

Paul von Ragué Schleyer, Walter Thiel, P. Schleyer, 2004, Journal of the American Chemical Society.

The reaction of benzene with a ground state carbon atom, C(3Pj)

Paul von Ragué Schleyer, Ralf I. Kaiser, Peter R. Schreiner, 2000 .

Studies of hydrogen-bonded complex formation with p-fluorophenol. V. Linear free energy relationships with OH reference acids

Paul von Ragué Schleyer, Robert W. Taft, D. Gurka, 1969 .

The anomeric effect with central atoms other than carbon. 2. Strong interactions between nonbonded substituents in mono- and polyfluorinated first- and second-row amines, FnAHmNH2

Paul von Ragué Schleyer, P. Schleyer, A. E. Reed, 1988 .

A molecular orbital study of some lithium ion complexes

Paul von Ragué Schleyer, Michael J. Frisch, Krishnan Raghavachari, 1983 .

COMPUTER ASSISTED GRAPH THEORETICAL ANALYSIS OF COMPLEX MECHANISTIC PROBLEMS IN POLYCYCLIC HYDROCARBONS, THE MECHANISM OF DIAMANTANE FORMATION FROM VARIOUS PENTACYCLOTETRADECANES

Paul von Ragué Schleyer, W. Todd Wipke, Peter Gund, 1975 .

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

Paul von Ragué Schleyer, Klaus R. Liedl, Martin Quack, 1997 .

Nucleus-independent chemical shifts (NICS) as an aromaticity criterion.

Clémence Corminboeuf, Paul von Ragué Schleyer, P. Schleyer, 2005, Chemical reviews.

The Long Elusive Acepentalene—Experimental and Theoretical Evidence for its Existence

Paul von Ragué Schleyer, Helmut Schwarz, Detlef Schröder, 1996 .

Many M©B(n) boron wheels are local, but not global minima.

Paul von Ragué Schleyer, P. Schleyer, Zhongfang Chen, 2012, Physical chemistry chemical physics : PCCP.

Open-shell singlet character of cyclacenes and short zigzag nanotubes.

Paul von Ragué Schleyer, Sheng Dai, Kendall N Houk, 2007, Organic letters.

From Dodecahedrapentaene to the “[n]Trannulenes”. A New In-Plane Aromatic Family

Paul von Ragué Schleyer, Andrey A. Fokin, P. Schleyer, 1998 .

Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent?

Paul von Ragué Schleyer, Martin Kaupp, Hermann Stoll, 1991 .

Importance of Electronic Delocalization on the C−N Bond Rotation in HCX(NH2) (X = O, NH, CH2, S, and Se)

Paul von Ragué Schleyer, Jiali Gao, Yirong Mo, 2003 .

Ion Pair SN2 Reactions. Theoretical Study of Inversion and Retention Mechanisms

Paul von Ragué Schleyer, Jeffrey T. Petty, Andrew Streitwieser, 1995 .

Mechanism of the Ziegler dilithiomethane synthesis. An ab initio study of methyllithium pyrolysis

Nicolaas J. R. van Eikema Hommes, Paul von Ragué Schleyer, Yun-Dong Wu, 1992 .

The lithium bond reexamined

Paul von Ragué Schleyer, Pavel Hobza, Tapas Kar, 1990 .

Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe.

Paul von Ragué Schleyer, Haijun Jiao, P. Schleyer, 1996, Journal of the American Chemical Society.

Ab Initio Mechanisms for the Addition of CH3Li, HLi, and Their Dimers to Formaldehyde

Paul von Ragué Schleyer, Yun-Dong Wu, Kendall N. Houk, 1985 .

Alkyl Substituent effects on the stability of protonated benzene

Paul von Ragué Schleyer, Warren J. Hehre, John A. Pople, 1974 .

Theoretical studies on the smallest fullerene: from monomer to oligomers and solid States.

Paul von Ragué Schleyer, Walter Thiel, Thomas Heine, 2004, Chemistry.

Introduction: DelocalizationPi and Sigma

Paul von Ragué Schleyer, P. Schleyer, 2005 .

Allyllithium, allylsodium, and allylmagnesium hydride: geometries and bonding: a comparative ab initio study

Timothy Clark, Paul von Ragué Schleyer, P. Schleyer, 1983 .

Mechanism of adamantane rearrangements

Paul von Ragué Schleyer, A. Sevin, E. M. Engler, 1973 .

The alkylethynyl radicals, CCCnH2n + 1 (n = 1−4), and their anions

Paul von Ragué Schleyer, Ponnadurai Ramasami, Chaitanya S. Wannere, 2005 .

CH3+ Is the Most Trivial Carbocation, but Are Its Heavier Congeners Just Lookalikes?

Paul von Ragué Schleyer, P. Schleyer, Jürgen Kapp, 1996 .

Accurate theoretical estimates of the electron affinities of AHn molecules by isogyric comparisons. Proton affinities of AHn− anions

Paul von Ragué Schleyer, John A. Pople, J. Pople, 1988 .

Carbenes: A Testing Ground for Electronic Structure Methods

Paul von Ragué Schleyer, Peter R. Schreiner, Henry F. Schaefer, 2002 .

Sodium, Potassium, Rubidium, and Cesium: X-Ray Structurai Analysis of Their Organic Compounds1

Paul von Ragué Schleyer, P. Schleyer, Christian Schade, 1987 .

Elimination of the Barrier to Cope Rearrangement in Semibullvalene by Li+ Complexation

Paul von Ragué Schleyer, Haijun Jiao, P. Schleyer, 1993 .

Chemical Shifts of the (N)Phenylenes and Related Compounds

Paul von Ragué Schleyer, Jerome M. Schulman, Raymond L. Disch, 1998 .

Carboxylation of lithium compounds: ab initio mechanisms

Paul von Ragué Schleyer, Elmar Kaufmann, Stefan Sieber, 1989 .

Computer assisted graph theoretical analysis of complex mechanistic problems in polycyclic hydrocarbons. Mechanism of diamantane formation from various pentacyclotetradecanes

Paul von Ragué Schleyer, W. Todd Wipke, Peter Gund, 1975 .

Theoretical Bond Energies: A Critical Evaluation

Paul von Ragué Schleyer, P. Schleyer, Kai Exner and, 2001 .

Application and evaluation of ab initio chemical shift calculations for boranes and carboranes. How reliable are "accurate" experimental structures?

Paul von Ragué Schleyer, P. Schleyer, Michael Buehl, 1992 .

Aromaticity and Antiaromaticity in Five‐Membered C4H4X Ring Systems: “Classical” and “Magnetic” Concepts May Not Be “Orthogonal”

Paul von Ragué Schleyer, Bernd Goldfuss, Haijun Jiao, 1995 .

The Relative Stability of Bridged Hydrocarbons. II. endo- and exo-Trimethylenenorbornane. The Formation of Adamantane1,2

Paul von Ragué Schleyer, P. Schleyer, Malcolm M. Donaldson, 1960 .

Critical evaluation of molecular mechanics

Paul von Ragué Schleyer, Joseph D. Andose, E. M. Engler, 1973 .

Introductory lecture. Electrostatic acceleration of the 1,5-H shifts in cyclopentadiene and in penta-1,3-diene by Li+ complexation: aromaticity of the transition structures

Paul von Ragué Schleyer, Haijun Jiao, P. Schleyer, 1994 .

Electrostatic Acceleration of Electrolytic Reactions by Metal Cation Complexation: The Cyclization of 1,3-cis-5-Hexatriene into 1,3-Cyclohexadiene and the 1,5-Hydrogen Shift in Cyclopentadiene. The Aromaticity of the Transition Structures

Paul von Ragué Schleyer, Haijun Jiao, P. Schleyer, 1995 .

Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion

Clémence Corminboeuf, Paul von Ragué Schleyer, Chaitanya S. Wannere, 2006 .