Walter Thiel
Chemist
Walter Thiel 's AcademicInfluence.com Rankings
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Chemistry
Walter Thiel 's Degrees
- PhD Chemistry University of California, Berkeley
Why Is Walter Thiel Influential?
(Suggest an Edit or Addition)According to Wikipedia, Walter Thiel was a German theoretical chemist. He was the president of the World Association of Theoretical and Computational Chemists from 2011. Academic career Thiel studied chemistry at the University of Marburg from 1966 to 1971, where he subsequently obtained his doctorate with Armin Schweig in 1973. After a post-doctoral stint at the University of Texas at Austin with M. J. S. Dewar , he obtained his habilitation from the University of Marburg in 1981. He was appointed Professor of Theoretical Chemistry at the University of Wuppertal in 1983 and Professor of Chemistry at the University of Zurich in 1992. In 1987 he was a visiting professor at the University of California at Berkeley. Since 1999, he was a director at the Max Planck Institute for Coal Research in Mülheim an der Ruhr and an honorary professor at the neighboring University of Düsseldorf since 2001.
Walter Thiel 's Published Works
Published Works
- Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters (1977) (4474)
- QM/MM methods for biomolecular systems. (2009) (1964)
- Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen (1977) (1130)
- Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches (1996) (902)
- Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. (2005) (849)
- P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations. (2010) (775)
- Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. (2008) (749)
- QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis (2003) (690)
- Coordination chemistry at carbon. (2009) (627)
- Die Konservierung ganzer Leichen in natürlichen Farben (1992) (541)
- Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction. (2008) (444)
- DL-FIND: an open-source geometry optimizer for atomistic simulations. (2009) (417)
- Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates (2000) (362)
- QM/MM Methods for Biological Systems (2006) (353)
- Orthogonalization corrections for semiempirical methods (2000) (319)
- Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration". (2005) (314)
- QM/MM studies of enzymes. (2007) (298)
- Anharmonic force fields from analytic second derivatives: Method and application to methyl bromide (1989) (281)
- Theoretical study of the vibrational spectra of the transition metal carbonyls M(CO)6 [M=Cr, Mo, W], M(CO)5 [M=Fe, Ru, Os], and M(CO)4 [M=Ni, Pd, Pt] (1995) (279)
- High-accuracy computation of reaction barriers in enzymes. (2006) (241)
- MNDO Study of Large Carbon Clusters (1991) (239)
- Steering the surprisingly modular pi-acceptor properties of N-heterocyclic carbenes: implications for gold catalysis. (2010) (227)
- Theoretical ROVibrational Energies (TROVE) : A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules (2007) (224)
- Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group (1996) (222)
- Semiempirical quantum–chemical methods (2014) (210)
- Implementation of surface hopping molecular dynamics using semiempirical methods (2008) (197)
- Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism. (2004) (196)
- The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations. (2002) (194)
- Calculating absorption shifts for retinal proteins: computational challenges. (2005) (194)
- Benchmarks of electronically excited states: basis set effects on CASPT2 results. (2010) (191)
- Thermoelectric Properties of Solution‐Processed n‐Doped Ladder‐Type Conducting Polymers (2016) (189)
- Photoinduced nonadiabatic dynamics of pyrimidine nucleobases: on-the-fly surface-hopping study with semiempirical methods. (2009) (183)
- Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters. (2005) (181)
- Intramolecular hydrogen bonding plays a crucial role in the photophysics and photochemistry of the GFP chromophore. (2012) (175)
- Theoretical study on the mechanism of the oxygen activation process in cysteine dioxygenase enzymes. (2011) (175)
- Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine. (2012) (173)
- Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. (2017) (173)
- The MNDOC method, a correlated version of the MNDO model (1981) (171)
- Ergänzung für die Konservierung ganzer Leichen nach W. Thiel (2002) (168)
- Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II. (2006) (167)
- Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2. (2010) (165)
- Singlet excited-state intramolecular proton tranfer in 2-(2t'-hydroxyphenyl) benzoxazole: Spectroscopy at low temperatures, femtosecond transient absorption, and MNDO calculations. (1992) (160)
- Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods (1999) (159)
- One-point binding ligands for asymmetric gold catalysis: phosphoramidites with a TADDOL-related but acyclic backbone. (2012) (158)
- A variationally computed T = 300 K line list for NH3. (2009) (155)
- Analysis of the statistical error in umbrella sampling simulations by umbrella integration. (2006) (149)
- Reactivity of the convex and concave surfaces of single-walled carbon nanotubes (SWCNTs) towards addition reactions: dependence on the carbon-atom pyramidalization. (2003) (147)
- Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach (2003) (147)
- A semiempirical model for the two-center repulsion integrals in the NDDO approximation (1977) (144)
- Looking at self-consistent-charge density functional tight binding from a semiempirical perspective. (2007) (138)
- Mechanism of olefin metathesis with catalysis by ruthenium carbene complexes: density functional studies on model systems. (2002) (137)
- QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction. (2006) (136)
- Mechanistic pathways for oxidative addition of aryl halides to palladium(0) complexes: A DFT study (2005) (136)
- The palladium-catalyzed cross-coupling reaction of carboxylic anhydrides with arylboronic acids: a DFT study. (2005) (135)
- Phenol- and catechol-based ruthenium(II) polypyridyl complexes as colorimetric sensors for fluoride ions. (2007) (132)
- Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2 (2010) (129)
- Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450. (2005) (127)
- Active species of horseradish peroxidase (HRP) and cytochrome P450: two electronic chameleons. (2003) (124)
- Beyond the MNDO model: Methodical considerations and numerical results (1993) (121)
- Synthesis, structure, and reactivity of a dihydrido borenium cation. (2011) (117)
- Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. (2011) (117)
- Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics (2011) (117)
- Sulfur(IV)-mediated transformations: from ylide transfer to metal-free arylation of carbonyl compounds. (2013) (116)
- Properties of fullerene[50] and D5h decachlorofullerene[50]: a computational study. (2004) (115)
- Ab initio study on the stability of diaminocarbenes (1994) (114)
- Semiempirical methods: current status and perspectives (1989) (113)
- The cinchona primary amine-catalyzed asymmetric epoxidation and hydroperoxidation of α,β-unsaturated carbonyl compounds with hydrogen peroxide. (2013) (112)
- Comparison of algorithms for conical intersection optimisation using semiempirical methods (2007) (108)
- Generalized trajectory surface-hopping method for internal conversion and intersystem crossing. (2014) (107)
- Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3. (2009) (105)
- Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model. (2012) (105)
- Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters (2016) (103)
- Polycationic ligands in gold catalysis: synthesis and applications of extremely π-acidic catalysts. (2013) (103)
- Palladium Monophosphine Intermediates in Catalytic Cross-Coupling Reactions: A DFT Study (2006) (99)
- Why are BINOL-based monophosphites such efficient ligands in Rh-catalyzed asymmetric olefin hydrogenation? (2005) (99)
- Convergence in the QM‐only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase (2013) (99)
- Learning from Directed Evolution: Further Lessons from Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity (2007) (96)
- Half-Sandwich Ruthenium Carbene Complexes Link trans-Hydrogenation and gem-Hydrogenation of Internal Alkynes. (2018) (94)
- Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation (2014) (94)
- Ground States of Molecules. XXX. MINDO/3 Study of Reactions of Singlet (1Δg) Oxygen with Carbon-Carbon Double Bonds (1975) (94)
- Photoinduced nonadiabatic dynamics of 9H-guanine. (2009) (93)
- Green fluorescent proteins: Empirical force field for the neutral and deprotonated forms of the chromophore. Molecular dynamics simulation's of the wild type and S65T mutant (2002) (93)
- Eine Arterienmasse zur Nachinjektion bei der Konser-vierung ganzer Leichen (1992) (93)
- Nonradiative deexcitation dynamics of 9H-adenine: an OM2 surface hopping study. (2008) (93)
- Exploiting the π-acceptor properties of carbene-stabilized phosphorus centered trications [L3P]3+: applications in Pt(II) catalysis. (2012) (92)
- Nonadiabatic Excited-State Dynamics with Machine Learning (2018) (91)
- The effect of motional averaging on the calculation of NMR‐derived structural properties (1999) (90)
- Structure and bonding in neutral and cationic 14-electron gold alkyne pi complexes. (2009) (90)
- Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reaction. (2012) (89)
- Ab initio calculation of harmonic force fields and vibrational spectra for the methyl, silyl, germyl, and stannyl halides (1987) (88)
- What is the active species of cytochrome P450 during camphor hydroxylation? QM/MM studies of different electronic states of compound I and of reduced and oxidized iron-oxo intermediates. (2007) (87)
- SEMIEMPIRICAL CALCULATIONS OF MOLECULAR VIBRATIONAL FREQUENCIES: THE MNDO METHOD (1978) (86)
- Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: a critical theoretical study. (2004) (86)
- Donor-Ligand-Substituted Cyclopentadienylchromium(III) Complexes: A New Class of Alkene Polymerization Catalyst. 2. Phosphinoalkyl-Substituted Systems (2000) (85)
- Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels. (2017) (85)
- The electronic structure of iron corroles: a combined experimental and quantum chemical study. (2008) (85)
- Hydrogen bonding regulates the monomeric nonradiative decay of adenine in DNA strands. (2011) (84)
- Retaining glycosyltransferase mechanism studied by QM/MM methods: lipopolysaccharyl-α-1,4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition state. (2012) (84)
- Formation of Ruthenium Carbenes by gem-Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans-Hydrogenation (2015) (83)
- Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches (1996) (83)
- QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam. (2006) (83)
- Vibrational transition moments of CH4 from first principles (2013) (82)
- Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules. (2011) (81)
- Anharmonic force fields from density functional theory (1997) (81)
- Trends in Molecular Geometries and Bond Strengths of the Homoleptic d10 Metal Carbonyl Cations [M(CO)n]x+ (Mx+=Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+; n=1–6): A Theoretical Study (1999) (80)
- 51V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase. (2007) (80)
- Learning from Directed Evolution: Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity (2004) (80)
- Theoretical studies on the smallest fullerene: from monomer to oligomers and solid States. (2004) (79)
- QM/MM‐Methoden für biomolekulare Systeme (2009) (79)
- QM/MM nonadiabatic decay dynamics of 9H-adenine in aqueous solution. (2011) (79)
- The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study. (2006) (79)
- Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase. (2008) (78)
- OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application. (2008) (78)
- Bis- through Tetrakis-Adducts of C60 by Reversible Tether-Directed Remote Functionalization and systematic investigation of the changes in fullerene properties as a function of degree, pattern, and nature of functionalization (1997) (77)
- Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications. (2017) (77)
- Enzymatic Hydroxylation in p-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics. (2005) (76)
- Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study (2011) (76)
- Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.). (2014) (75)
- The vibrational spectra of krypton and xenon difluoride: High‐resolution infrared studies and ab initio calculations (1994) (75)
- Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations (2015) (74)
- Ab Initio Computation of 77Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods (1995) (74)
- Helium and Lithium NMR Chemical Shifts of Endohedral Fullerene Compounds: An ab Initio Study (1994) (73)
- Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase. (2012) (73)
- Gold carbenoids: lessons learnt from a transmetalation approach. (2014) (70)
- Synthesis and coordination properties of nitrogen(I)-based ligands. (2010) (70)
- Stabilization of a two-coordinate [GeCl]+ cation by simultaneous σ and π donation from a monodentate carbodiphosphorane. (2013) (70)
- Photoinduced ultrafast Wolff rearrangement: a non-adiabatic dynamics perspective. (2013) (70)
- Excited-State Decay Paths in Tetraphenylethene Derivatives (2017) (69)
- The electronic nature of the 1,4-β-glycosidic bond and its chemical environment: DFT insights into cellulose chemistry. (2013) (69)
- Photodynamics of Schiff base salicylideneaniline: trajectory surface-hopping simulations. (2013) (68)
- The mechanism of the oxidative addition of aryl halides to Pd-catalysts: a DFT investigation. (2004) (68)
- How Does Helium Get into Buckminsterfullerene (1996) (68)
- Combined Quantum Mechanical and Molecular Mechanical Approaches (1998) (67)
- Total Synthesis, Stereochemical Revision, and Biological Reassessment of Mandelalide A: Chemical Mimicry of Intrafamily Relationships. (2015) (67)
- A combined QM/MM study on the reductive half-reaction of xanthine oxidase: substrate orientation and mechanism. (2009) (67)
- Extension of MNDO to d Orbitals: Parameters and Results for the Halogens (1992) (66)
- Insight into enzymatic C-F bond formation from QM and QM/MM calculations. (2005) (65)
- MNDOC study of reactive intermediates and transition states (1981) (64)
- Exploring the triplet excited state potential energy surfaces of a cyclometalated Pt(II) complex: is there non-Kasha emissive behavior? (2014) (64)
- Quantum-chemical study of C84 fullerene isomers (1992) (64)
- Photoionization cross sections in the valence electron approximation. III. Nonlinear molecules (theory) (1974) (64)
- Computational catalysis--past, present, and future. (2014) (64)
- Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties (2016) (64)
- Confined Acid-Catalyzed Asymmetric Carbonyl-Ene Cyclization. (2015) (63)
- Brønsted acid catalyzed asymmetric SN2-type O-alkylations. (2013) (63)
- Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules. (2014) (62)
- Latrunculin analogues with improved biological profiles by "diverted total synthesis": preparation, evaluation, and computational analysis. (2007) (62)
- Vibrational energies for NH3 based on high level ab initio potential energy surfaces (2002) (62)
- Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues (2001) (62)
- Systematic QM/MM investigation of factors that affect the cytochrome P450‐catalyzed hydrogen abstraction of camphor (2006) (61)
- Potential-energy surface for the electronic ground state of NH₃ up to 20,000 cm⁻¹ above equilibrium (2005) (61)
- The 2(N+1)2 rule for spherical aromaticity: further validation (2001) (60)
- Directed Evolution of an Enantioselective Bacillus subtilis Lipase (2003) (60)
- Synthesis, structure, and reactivity of carbene-stabilized phosphorus(III)-centered trications [L3P]3+. (2011) (60)
- Exchange-correlation density functional beyond the gradient approximation (1998) (60)
- MNDOC Study of Excited States (1981) (60)
- Performance of semiempirical methods in fullerene chemistry: relative energies and nucleus-independent chemical shifts (2003) (60)
- Ab initio calculation of anharmonic force fields for the methyl, silyl, germyl, and stannyl halides (1992) (59)
- Density Functional Study of Enantioselectivity in the 2-Methylproline-Catalyzed α-Alkylation of Aldehydes (2006) (57)
- Nitrated Confined Imidodiphosphates Enable a Catalytic Asymmetric Oxa-Pictet-Spengler Reaction. (2016) (57)
- Interaction energies and NMR chemical shifts of noble gases in C60 (1997) (57)
- Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization. (2012) (56)
- On the Use of Quartic Force Fields in Variational Calculations (2013) (56)
- Quantum mechanics/molecular mechanics calculation of the Raman spectra of the phycocyanobilin chromophore in alpha-C-phycocyanin. (2007) (56)
- The Equilibrium Structure of Methyl Fluoride (1999) (55)
- Perspectives on Semiempirical Molecular Orbital Theory (2007) (55)
- Endohedral chemical shifts in higher fullerenes with 72–86 carbon atoms (2001) (54)
- Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited‐State Relaxation (2016) (53)
- Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency (2015) (53)
- Theoretical study of the vibrational spectra of the transition‐metal carbonyl hydrides HM(CO)5 (M=Mn, Re), H2M(CO)4 (M=Fe, Ru, Os), and HM(CO)4 (M=Co, Rh, Ir) (1996) (53)
- Catalytic Asymmetric Vinylogous Prins Cyclization: A Highly Diastereo- and Enantioselective Entry to Tetrahydrofurans. (2016) (53)
- Nucleus-Independent Chemical Shifts from Semiempirical Calculations (2000) (53)
- The anharmonic force fields of HOF and F2O (1988) (52)
- QM/MM calculation of solvent effects on absorption spectra of guanine (2010) (52)
- MINDO/3 Study of the Addition of Singlet Oxygen (1ΔgO2) to 1,3-Butadiene (1977) (51)
- A new "spectroscopic" potential energy surface for formaldehyde in its ground electronic state. (2011) (51)
- Finite-temperature effects in enzymatic reactions - Insights from QM/MM free-energy simulations (2009) (50)
- Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study. (2014) (50)
- Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results (1992) (50)
- Approximate switching algorithms for trajectory surface hopping. (2008) (49)
- α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes. (2017) (49)
- Theoretical infrared spectra of large carbon clusters (1991) (49)
- Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical study. (2005) (49)
- Photoionization cross sections in the valence electron approximation. Relative intensities in the HeI photoelectron spectra of linear molecules (1972) (49)
- A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation. (2010) (48)
- PHOTOIONIZATION CROSS SECTIONS IN THE VALENCE ELECTRON APPROXIMATION. I. LINEAR MOLECULES (1971) (48)
- Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes (2005) (48)
- Comparison of semiempirical and ab initio transition states for organic reactions (1985) (48)
- The equilibrium structure of silene H2C=SiH2 from millimeter wave spectra and from ab initio calculations (1997) (48)
- Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization. (2007) (48)
- Quantum-chemical study of C78 fullerene isomers (1992) (48)
- The resting state of p450cam A QM/MM study (2004) (47)
- A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems. (2009) (47)
- D-gluconhydroximo-1,5-lactam and related N-arylcarbamates : theoretical calculations, structure, synthesis, and inhibitory effect on β-glucosidases (1993) (47)
- Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450cam complexes. (2005) (47)
- On the origin of the stabilization of the zwitterionic resting state of cysteine proteases: a theoretical study. (2008) (47)
- A new gradient-corrected exchange-correlation density functional (1997) (47)
- Nonadiabatic decay dynamics of 9H-guanine in aqueous solution. (2012) (46)
- On the Treatment of Link Atoms in Hybrid Methods (1998) (46)
- Metallocene-catalyzed C7-linkage in the hydrooligomerization of norbornene by sigma-bond metathesis: insight into the microstructure of polynorbornene. (2004) (46)
- Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform. (2012) (46)
- Influence of the LOV domain on low-lying excited states of flavin: a combined quantum-mechanics/molecular-mechanics investigation. (2009) (46)
- Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface. (2011) (45)
- Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3 (2006) (45)
- Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding. (2007) (45)
- How is the reactivity of cytochrome P450cam affected by Thr252X mutation? A QM/MM study for X = serine, valine, alanine, glycine. (2009) (45)
- Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations. (2015) (45)
- Switching the Spin State of Diphenylcarbene via Halogen Bonding. (2016) (44)
- Ring-closing olefin metathesis on ruthenium carbene complexes: model DFT study of stereochemistry. (2005) (44)
- Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes. (2014) (44)
- Theoretical studies on the reactivity of molybdenum enzymes (2011) (44)
- Nonadiabatic dynamics of a truncated indigo model. (2012) (43)
- Photoionization cross sections: Interpretation of band intensities in He I and He II photoelectron spectra (1974) (43)
- New features in the catalytic cycle of cytochrome P450 during the formation of compound I from compound 0. (2005) (43)
- Competitive Hydrogen Atom Transfer to Oxyl- and Peroxyl Radicals in the Cu-Catalyzed Oxidative Coupling of N-Aryl Tetrahydroisoquinolines Using tert-Butyl Hydroperoxide (2016) (43)
- Density Functional Study of the Vibrational Spectra of Octahedral Transition-Metal Hexacarbonyls: Neutral Molecules (M = Cr, Mo, W) and Isoelectronic Ions (M = V, Nb, Ta; Mn, Re; Fe, Ru, Os; Co, Rh, Ir; Pt; Au) (1998) (43)
- Photoionization cross sections: He I and He II photoelectron spectra of saturated three-membered rings (1973) (43)
- Accurate ab initio vibrational energies of methyl chloride. (2015) (43)
- Photoelektronenspektren und MNDO‐Rechnungen für [n]Paracyclophane (1978) (43)
- Dipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment. (2005) (42)
- Assessment of Franck-Condon Methods for Computing Vibrationally Broadened UV-vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin, and 5-Thioflavin. (2014) (42)
- Extension of MNDO to d orbitals: parameters and results for silicon (1994) (42)
- Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base (2009) (42)
- Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. (2013) (41)
- Multipoles and Symmetry (1995) (41)
- Photoionization cross sections: He I- and He II-photoelectron spectra of homologous oxygen and sulphur compounds (1974) (41)
- Synthese, Struktur und Reaktivität eines Dihydridoboreniumkations† (2011) (41)
- Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States. (2016) (40)
- Magnetic Properties of C60H36 Isomers (1995) (40)
- On the Effect of Prevalent Carbazole Homocoupling Defects on the Photovoltaic Performance of PCDTBT:PC71BM Solar Cells (2016) (40)
- Superelectrophilic tetrakis(carbonyl)palladium(II)- and -platinum(II) undecafluorodiantimonate(V), [Pd(CO)4][Sb(2)F(11)]2 and [Pt(CO)4][Sb(2)F(11)]2: syntheses, physical and spectroscopic properties, their crystal, molecular, and extended structures, and density functional calculations: an experimen (2001) (40)
- Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. (2013) (40)
- Probing Photocatalytic Nitrogen Reduction to Ammonia with Water on the Rutile TiO2 (110) Surface by First-Principles Calculations (2019) (39)
- Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models. (2013) (39)
- 51V NMR chemical shifts calculated from QM/MM models of peroxo forms of vanadium haloperoxidases. (2009) (39)
- Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O (1999) (39)
- Analytical gradients for density functional calculations with approximate spin projection. (2012) (39)
- Excited-State Proton-Transfer-Induced Trapping Enhances the Fluorescence Emission of a Locked GFP Chromophore (2016) (39)
- The Activation of Carboxylic Acids via Self-Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation. (2016) (38)
- Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential. (2011) (38)
- Mechanism of olefin hydrosilylation catalyzed by ruCI2(CO)2(PPh3)2 (2006) (38)
- Changes in active site histidine hydrogen bonding trigger cryptochrome activation (2016) (38)
- Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors. (2008) (38)
- Combination of computational prescreening and experimental library construction can accelerate enzyme optimization by directed evolution. (2005) (38)
- Shape resonances in photoionization: Correlation with STO-3G MO results☆ (1984) (38)
- Common system setup for the entire catalytic cycle of cytochrome P450cam in quantum mechanical/molecular mechanical studies (2007) (37)
- How Photoisomerization Drives Peptide Folding and Unfolding: Insights from QM/MM and MM Dynamics Simulations. (2016) (37)
- Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations. (2013) (37)
- FAST SEMIEMPIRICAL GEOMETRY OPTIMIZATIONS (1988) (37)
- Potential energy surface of HDO up to 25,000 cm-1. (2008) (36)
- Equilibrium yield for helium incorporation into buckminsterfullerene: Quantum-chemical evaluation (1997) (36)
- Amine oxidation mediated by lysine-specific demethylase 1: quantum mechanics/molecular mechanics insights into mechanism and role of lysine 661. (2013) (36)
- A highly accurate ab initio potential energy surface for methane. (2016) (36)
- State-selectivity of excited-state intramolecular proton transfer in a double benzoxazole: jet spectroscopy and semiempirical calculations. (1992) (36)
- On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations (2012) (36)
- Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field. (2014) (36)
- On the convergence of multi-scale free energy simulations (2018) (35)
- Photoswitching of Salicylidene Methylamine: A Theoretical Photodynamics Study (2014) (35)
- Difluorovinylidene, F2C=C (1997) (35)
- Can Large Fullerenes Be Spherical (1995) (35)
- Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the regiospecificity and the inhibition potency of epoxide- and aziridine-based inhibitors. (2008) (35)
- Rotation-vibration motion of pyramidal XY₃ molecules described in the Eckart frame: The calculation of intensities with application to NH₃ (2005) (35)
- α-Cationic Arsines: Synthesis, Structure, Reactivity, and Applications. (2016) (34)
- BN-doped fullerenes: an NICS characterization. (2001) (34)
- Nonadiabatic decay dynamics of a benzylidene malononitrile. (2012) (34)
- The anharmonic force fields of silyl fluoride and silyl chloride (1988) (34)
- Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems. (2015) (34)
- Monomeric adenine decay dynamics influenced by the DNA environment (2012) (34)
- Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@Cn (n = 32−180) (1995) (34)
- Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates. (2013) (34)
- Theoretical study of stable silylenes and germylenes (1994) (34)
- Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections (2019) (34)
- Molecular‐dynamics simulation of the β domain of metallothionein with a semi‐empirical treatment of the metal core (2000) (33)
- Formation of Ruthenium Carbenes by gem‐Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans‐Hydrogenation (2015) (33)
- Photochemical steps in the prebiotic synthesis of purine precursors from HCN. (2013) (33)
- Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale. (2017) (33)
- Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes. (2018) (33)
- Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer-Villiger reaction of 4-hydroxycyclohexanone. (2013) (33)
- Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. (2015) (32)
- Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam). (2008) (32)
- Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. (2018) (32)
- Ab Initio Calculation of Harmonic Force Fields and Vibrational Spectra for the Phosphine Oxides and Sulfides R3PY (R = H, F, CH3; Y = O, S) (1988) (32)
- Concerted asynchronous hula-twist photoisomerization in the S65T/H148D mutant of green fluorescent protein. (2014) (32)
- Synthesis, characterization, thermal and computational studies of novel tetra-azido esters as energetic plasticizers (2013) (32)
- QM/MM study of the absorption spectra of DsRed.M1 chromophores (2010) (32)
- Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: a combined QM/MM study. (2009) (31)
- Water as biocatalyst in cytochrome P450. (2011) (31)
- Ab initio calculations and high resolution infrared investigation on XeF4 (1996) (31)
- Theoretical evidence for the formation of rotational energy level clusters in the vibrational ground state of PH3. (2005) (31)
- Adaptive time steps in trajectory surface hopping simulations. (2016) (31)
- Photoinduced gold(I)-gold(I) chemical bonding in dicyanoaurate oligomers. (2013) (31)
- Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths (2015) (31)
- Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant (2016) (31)
- The vibrational spectrum and rotational constants of difluoroethyne FC≡CF. Matrix and high resolution infrared studies and ab initio calculations (1991) (31)
- The structure and stability of Si60 and Ge60 cages: A computational study (2003) (31)
- Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians. (2008) (31)
- Unveiling photodeactivation pathways for a new iridium(III) cyclometalated complex. (2013) (31)
- MNDOC: Molecular Orbital Calculations by the MNDO Method with Geometry Optimization (1978) (30)
- Semiempirical quantum-chemical methods in computational chemistry (2005) (30)
- A comparative theoretical study of photoionization cross sections and angular distributions (1981) (30)
- Structures and Stabilities of Endo- and Exohedral Dodecahedrane Complexes (X@C20H20 and XC20H20, X = H+, H, N, P, C-, Si-, O+, S+) (2003) (30)
- Carotenoids as a shortcut for chlorophyll Soret-to-Q band energy flow. (2014) (30)
- Mechanism of proteolysis in matrix metalloproteinase‐2 revealed by QM/MM modeling (2015) (30)
- Synthesis and structure of carbene-stabilized N-centered cations [L2N]+, [L2NR]2+, [LNR3]2+ , and [L3N]3+. (2013) (30)
- Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations. (2010) (30)
- Nonequilibrium H/D isotope effects from trajectory-based nonadiabatic dynamics. (2014) (30)
- Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces. (2017) (30)
- Quantum and molecular mechanical study of the first proton transfer in the catalytic cycle of cytochrome P450cam and its mutant D251N. (2008) (30)
- The Importance of the Active Site Histidine for the Activity of Epoxide‐ or Aziridine‐Based Inhibitors of Cysteine Proteases (2007) (29)
- Aromatic stabilization in heterofullerenes C48X12 (X = N, P, B, Si) (2003) (29)
- Ab Initio Calculation of Harmonic Force Fields and Vibrational Spectra for the Fluorophosphoranes PHnF5−n (n = 0−5) (1988) (29)
- Enzymatic reactions of triosephosphate isomerase: A theoretical calibration study (2002) (29)
- An Ab Initio Calculation of the Vibrational Energies and Transition Moments of HSOH (2009) (29)
- Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics. (2016) (29)
- Fullerene C78 isomers: temperature dependence of their calculated relative stabilities (1993) (28)
- Bismuthine BiH3: fact or fiction? High-resolution infrared, millimeter-wave, and Ab initio studies. (2002) (28)
- High-level ab initio potential energy surfaces and vibrational energies of H2CS. (2011) (28)
- Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results (1992) (28)
- Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode. (2010) (28)
- Polarons in Narrow Band Gap Polymers Probed over the Entire Infrared Range: A Joint Experimental and Theoretical Investigation. (2016) (28)
- Experimental and theoretical investigation of the photoionization of acetylene (1981) (28)
- A global potential energy surface and dipole moment surface for silane. (2015) (28)
- Description of Conical Intersections with Density Functional Methods. (2016) (27)
- Stabilisierung zweifach koordinierter [GeCl]+-Kationen durch σ- und π-Donorfähigkeit eines einzähnigen Carbodiphosphorans† (2013) (27)
- Synthese und Koordinationseigenschaften von Stickstoff(I)‐ Liganden (2010) (27)
- Ethene copolymerization with trialkylsilyl protected polar norbornene derivates (2004) (27)
- Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model. (2017) (27)
- Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures (2016) (27)
- Vibrational energies of PH3 calculated variationally at the complete basis set limit. (2008) (27)
- Generic implementation of semi-analytical CI gradients for NDDO-type methods (2005) (27)
- A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization (2001) (27)
- Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersystem crossing. (2009) (27)
- Nobel 2013 Chemistry: Methods for computational chemistry (2013) (27)
- Calculated Relative Stabilities of C84 (1993) (27)
- MNDO Study of Tetra-tert-butyltetrahedrane and Tetra-tert-butylcyclobutadiene and of Their Thermal Interconversion (1979) (27)
- A systematic ab initio study of the group V trihalides MX3 and pentahalides MX5 (M = PBi, X = FI) (1992) (27)
- Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations (2017) (26)
- Compound I in heme thiolate enzymes: a comparative QM/MM study. (2008) (26)
- Mechanism of olefin hydrosilylation catalyzed by [RuCl(NCCH3)5]+: A DFT study (2006) (26)
- The Anharmonic Force Fields of Arsine, Stibine, and Bismutine (1995) (26)
- Quantum refinement of protein structures: implementation and application to the red fluorescent protein DsRed.M1. (2010) (26)
- Spherical sila- and germa-homoaromaticity. (2003) (26)
- A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes (2018) (26)
- A Charge-Transfer Complex of Xenon and Difluorovinylidene (1998) (26)
- Preparation of [5,6]- and [6,6]-oxahomofullerene derivatives and their interconversion by Lewis acid assisted reactions of fullerene mixed peroxides. (2005) (25)
- Synthesis, Solid-State Structure, and Electronic Nature of a Phosphinine-Stabilized triangulo Palladium Cluster (1999) (25)
- Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH (2004) (25)
- Electronic excitation energies, three-state intersections, and photodissociation mechanisms of benzaldehyde and acetophenone (2012) (25)
- Electronic structures, geometries, and energetics of highly charged cations of the C60 fullerene (1996) (25)
- Glutamine Amide Flip Elicits Long Distance Allosteric Responses in the LOV Protein Vivid. (2017) (25)
- QM/MM Methods for Biomolecular Systems (2009) (24)
- Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge (2016) (24)
- QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed. (2010) (24)
- ExoMol line lists - XXII. The rotation-vibration spectrum of silane up to 1200 K (2017) (24)
- Analytical Second Derivatives for Effective Core Potentials (1988) (24)
- Solvent influence on cellulose 1,4-β-glycosidic bond cleavage: a molecular dynamics and metadynamics study. (2015) (24)
- The Dianion 1,2,3,4‐Tetraphenylcyclobutadienediide (1982) (24)
- Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation. (2005) (24)
- On the effect of varying constraints in the quantum mechanics only modeling of enzymatic reactions: the case of acetylene hydratase. (2013) (23)
- THEORETICAL ANALYSIS OF PHOTOELECTRON ANGULAR DISTRIBUTIONS OF LINEAR MOLECULES (1983) (23)
- The central role of Gln63 for the hydrogen bonding network and UV-visible spectrum of the AppA BLUF domain. (2012) (23)
- QM/MM studies of xanthine oxidase: variations of cofactor, substrate, and active-site Glu802. (2010) (23)
- The Organocatalytic Approach to Enantiopure 2H- and 3H-Pyrroles: Inhibitors of the Hedgehog Signaling Pathway. (2016) (23)
- TD-DFT and DFT/MRCI study of electronic excitations in Violaxanthin and Zeaxanthin (2013) (23)
- Density functional calculations on the binding of dinitrogen to the FeFe cofactor in Fe-only nitrogenase: FeFeco(mu 6-N2) as intermediate in nitrogen fixation. (2003) (22)
- PH₃ revisited: Theoretical transition moments for the vibrational transitions below 7000 cm⁻¹ (2008) (22)
- Enantioselective and diastereoselective Tsuji-Trost allylic alkylation of lactones: an experimental and computational study. (2011) (22)
- Theoretical study of buckminsterfullerene derivatives C60Xn (X=H, F; n=2, 36, 60) (1992) (22)
- Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase (2001) (22)
- ACHIRAL AND CHIRAL HIGHER ADDUCTS OF C70 BY BINGEL CYCLOPROPANATION (1999) (22)
- Theoretical Studies on the Substitution Patterns in Heterofullerenes C70-xNx and C70-xBx (x = 2−10) (1999) (22)
- Photophysics of Structurally Modified Flavin Derivatives in the Blue‐Light Photoreceptor YtvA: A Combined Experimental and Theoretical Study (2013) (22)
- Correlation Effects on Semiempirical Transition States (1986) (21)
- CHARACTERIZATION OF RESONANCES IN PHOTOIONIZATION (1983) (21)
- Photoinduced intramolecular charge transfer in an electronically modified flavin derivative: roseoflavin. (2015) (21)
- Catalytic Reductive Pinacol-Type Rearrangement of Unactivated 1,2-Diols through a Concerted, Stereoinvertive Mechanism. (2017) (21)
- Helical microstructure of polynorbornene. (2007) (21)
- A Possible Mechanism for the Formation of Oxiranes in Reactions of Singlet Molecular Oxygen with Olefins (1975) (21)
- Silaethene H2C=SiH2: Millimeter Wave Spectrum and Ab Initio Calculations (1996) (21)
- QM/MM Study of the Product−Enzyme Complex in P450cam Catalysis (2004) (21)
- Palladium-catalyzed allylic substitution at four-membered-ring systems: formation of η1-allyl complexes and electrocyclic ring opening. (2013) (21)
- Deprotonation mechanism of NH4+ in the Escherichia coli ammonium transporter AmtB: insight from QM and QM/MM calculations. (2007) (21)
- Reactivity of metal catalysts in glucose-fructose conversion. (2014) (21)
- A nonlocal correlation energy density functional from a Coulomb hole model (1997) (21)
- Ground States of Molecules. XXXI. MINDO/3 Study of CH2, NH2+, and O2 (1975) (21)
- Why is the oxidation state of iron crucial for the activity of heme-dependent aldoxime dehydratase? A QM/MM study. (2012) (21)
- Experimental and theoretical investigation of the photoionization of hydrogen cyanide (1982) (21)
- Computational molecular science (2014) (21)
- Das Dianion 1,2‐Diphenylbenzocyclobutadiendiid (1982) (21)
- C60 Dimers: A Route to Endohedral Fullerene Compounds? (1998) (21)
- A theoretical and structural investigation of thiocarbon anions. (2003) (21)
- A Striking Case of Enantioinversion in Gold Catalysis and Its Probable Origins. (2015) (21)
- Aromatizität als Funktion des Ionenpaarcharakters: Akzeptor-substituierte Cyclononatetraenyl-Anionen, Enolat-Anionen mit variablen Ladungsverteilungen und ungewöhnlichen konformativen Eigenschaften (1982) (21)
- Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests. (2016) (20)
- Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B (2017) (20)
- MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene—helium complexes (1993) (20)
- Photochemical dynamics of E-iPr-furylfulgide. (2012) (20)
- QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians. (2008) (20)
- D3d ground-state structure of V(CO)6: A combined matrix isolation and ab initio study of the Jahn-Teller effect (2003) (20)
- The transfer Hamiltonian: a tool for large scale simulations with quantum mechanical forces (2003) (20)
- Computational Study of B(C6F5)3-Catalyzed Selective Deoxygenation of 1,2-Diols: Cyclic and Noncyclic Pathways (2018) (20)
- Hydrosilylation with Bis(alkynyl)(1,5-cyclooctadiene)platinum Catalysts: A Density Functional Study of the Initial Activation (2002) (20)
- Theoretical rotation-vibration spectrum of thioformaldehyde. (2013) (19)
- Understanding rhodopsin mutations linked to the retinitis pigmentosa disease: a QM/MM and DFT/MRCI study. (2012) (19)
- AB INITIO ANHARMONIC FORCE FIELD, SPECTROSCOPIC PARAMETERS, AND EQUILIBRIUM STRUCTURE OF TRIFLUOROSILANE (1999) (19)
- NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O (1999) (19)
- Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers. (2015) (19)
- DFT investigation of the single-center, two-state model for the broken rate order of transition metal catalyzed olefin polymerization (2005) (19)
- Theoretical chemistry--quo vadis? (2011) (19)
- Photographischer Atlas der Praktischen Anatomie II (1999) (19)
- Isomerization mechanism of the HcRed fluorescent protein chromophore. (2012) (19)
- Non-Hermitian surface hopping. (2017) (19)
- The anharmonic force fields of PH3, PHF2, PF3, PH5, and H3PO (1990) (18)
- 1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects. (2018) (18)
- Quantum mechanics/molecular mechanics study of oxygen binding in hemocyanin. (2014) (18)
- Fluorophores as optical sensors for local forces. (2009) (18)
- Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase‐2 (2016) (18)
- Interactions of aromatic radicals with water. (2013) (18)
- α-Radical Phosphines: Synthesis, Structure, and Reactivity. (2017) (18)
- Computational Investigation of Ethylene Insertion into the Metal−Methyl Bond of First-Row Transition Metal(III) Species (2001) (18)
- The oxyheme complexes of P450cam: A QM/MM study (2009) (18)
- Ab initio anharmonic force field, molecular parameters, equilibrium structure and enthalpy of formation of fluoroform (2004) (17)
- Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution. (2005) (17)
- Millimeter-Wave Spectra, ab Initio Calculations, and Structures of Fluorophosphane and Chlorophosphane (1996) (17)
- Ruthenium based catalysts for olefin hydrosilylation: dichloro(p-cymene)ruthenium and related complexes. (2009) (17)
- Accurate prediction of the ammonia probes of a variable proton-to-electron mass ratio (2015) (17)
- Force‐field parameters for the simulation of tetrahedral intermediates of serine hydrolases (2009) (17)
- Photophysics of flavin derivatives absorbing in the blue-green region: thioflavins as potential cofactors of photoswitches. (2014) (17)
- Mechanism for the nonadiabatic photooxidation of benzene to phenol: orientation-dependent proton-coupled electron transfer. (2015) (16)
- Analytical first derivatives of the energy for small CI expansions (1997) (16)
- Gas-phase detection of the FCO2 radical by millimeter wave and high resolution infrared spectroscopy assisted by ab initio calculations (2003) (16)
- Ground state rotational spectrum, K = 3 splittings, ab initio anharmonic force field and equilibrium structure of trifluoroamine (2003) (16)
- Structures and magnetic properties of mono-doped fullerenes C59Xn and C59X(6−n)− (X=B−, N+, P+, As+, Si): isoelectronic analogues of C60 and C606− (2003) (16)
- Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory (1999) (16)
- Comparison of semiempirical MO methods for open‐shell systems (1988) (16)
- Rotational energy cluster formation in XY3 molecules: Excited vibrational states of BiH3 and SbH3 (2006) (16)
- QM/MM study of the monomeric red fluorescent protein DsRed.M1. (2009) (16)
- Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor. (2017) (16)
- Calculation of photoionization cross sections using ab-initio wavefunctions and the plane wave approximation (1975) (16)
- Thermal and solvent effects on NMR indirect spin-spin coupling constants of a prototypical Chagas disease drug. (2011) (15)
- Molecular dynamics study of taxadiene synthase catalysis (2018) (15)
- MORPHOLOGISCHE ERGEBNISSE AN EINZELNEN MARKHALTIGEN NERVENFASERN UND IHRE FUNKTIONELLE BEDEUTUNG (1957) (15)
- Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase. (2017) (15)
- The Dianion 1,2‐Diphenylbenzocyclobutadienediide (1982) (15)
- Oxa- and thia-fullerenes (C59O, C59S): Closed or opened cages?Electronic supplementary information (ESI) available: Total electronic energies and the optimized Cartesian coordinates for all the molecules. See http://www.rsc.org/suppdata/cp/b2/b205507d/ (2002) (15)
- A global ab initio dipole moment surface for methyl chloride (2016) (15)
- Photoelectron Spectra of 2,5-Dehydrotropylidene, 3,6-Dehydrooxepin, and Fulvenallene (1979) (15)
- Amine Oxidation Mediated by N-Methyltryptophan Oxidase: Computational Insights into the Mechanism, Role of Active-Site Residues, and Covalent Flavin Binding (2015) (15)
- Origin of selectivity of Tsuji-Trost allylic alkylation of lactones: highly ordered transition states with lithium-containing enolates. (2012) (15)
- Periodic decay in the photoisomerisation of p-aminoazobenzene. (2013) (15)
- Computational Catalysis — Past, Present, and Future (2014) (15)
- Ab initio calculations on monohalogenophosphanes PH2X (X=F,Cl,Br,I), and experimental detection and characterization of PH2F and PH2Cl by high resolution infrared spectroscopy (1994) (15)
- Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition (2017) (14)
- Determinants of regioselectivity and chemoselectivity in fosfomycin resistance protein FosA from QM/MM calculations. (2013) (14)
- Theoretical rotation-torsion energies of HSOH. (2008) (14)
- Millimeter-wave spectroscopy, high resolution infrared spectrum, ab initio calculations, and molecular geometry of FPO (2001) (14)
- Thermochemistry from Semiempirical Molecular Orbital Theory (1998) (14)
- An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics. (2018) (14)
- QM/MM Methodology: Fundamentals, Scope, and Limitations (2009) (14)
- Computational methods for large molecules (1997) (14)
- Prediction of Vibrational Spectra from Ab Initio Theory (2011) (14)
- Radical Impurity Mechanisms for Helium Incorporation into Buckminsterfullerene (1997) (14)
- QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450cam. (2009) (14)
- Torands Revisited: Metal Sequestration and Self-Assembly of Cyclo-2,9-tris-1,10-phenanthroline Hexaaza Macrocycles. (2015) (14)
- A density functional study on the formation of stereoerrors in the stereoselective propene polymerization with zirconocene catalysts (1999) (14)
- The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities (2001) (14)
- QUALITATIVE INTERPRETATION OF PHOTOELECTRON ANGULAR DISTRIBUTIONS FOR LINEAR MOLECULES (1982) (13)
- Fullerene C50 isomers: Temperature-induced interchange of relative stabilities (1992) (13)
- Photoionization Cross Sections: Differing Relative Band Intensities in He-I and He-II Photoelectron Spectra (1973) (13)
- Equilibrium structure of SiF4 (1999) (13)
- Infrared Spectrum and Structure of Me2TiCl2 and Quantum Mechanical Calculations of Geometries and Force Fields for MeTiCl3 and Me2TiCl2 (1997) (13)
- Thermochemistry of the fluoroformyloxyl radical: a computational study based on coupled cluster theory. (2006) (13)
- The vibrational frequencies of difluoroethyne (1992) (13)
- ExoMol line lists – XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K (2018) (13)
- Palladium-katalysierte allylische Substitution an viergliedrigen Ringen: Bildung von η1-Allylkomplexen und elektrocyclische Ringöffnung (2013) (13)
- Analytical second derivatives of the energy in MNDO methods (1996) (13)
- High resolution infrared spectra of the ν1–ν4 bands of BiH3, and ab initio calculations of the spectroscopic parameters ☆ (2004) (13)
- High‐resolution rotation–vibration spectroscopy of difluorophosphorane: A combined theoretical and experimental study (1990) (13)
- The Tetrakis(carbonyl)dioxoosmium(VI) Cation: trans-[OsO2(CO)4]2+ (2000) (13)
- SHAPE RESONANCES IN THE VALENCE-SHELL PHOTOIONIZATION OF CYANOGEN (1983) (13)
- Mechanism of the Pummerer reaction: a computational study. (2013) (13)
- A QM/MM study of the Bergman reaction of dynemicin A in the minor groove of DNA. (2007) (13)
- GROUND STATES OF MOLECULES PART 30, MINDO/3 STUDY OF REACTIONS OF SINGLET ((1)DELTA(G)) OXYGEN WITH CARBON-CARBON DOUBLE BONDS (1975) (12)
- Ab initio calculation of harmonic force fields and vibrational spectra for the arsine oxides and sulfides R3AsY (R = H, F; Y = O, S) and related compounds (1990) (12)
- Vibrational spectrum of BiH3: Six-dimensional variational calculations on high-level ab initio potential energy surfaces (2005) (12)
- A semiempirical approach to nonlinear optical properties of large molecules at the MNDO and level (1996) (12)
- Fullerene anions of different sizes and shapes: a 13C NMR and density-functional study. (2003) (12)
- The Si–H stretching–bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces (2001) (12)
- Molecular dynamics simulations of photoactive yellow protein (PYP) in three states of its photocycle: a comparison with X-ray and NMR data and analysis of the effects of Glu46 deprotonation and mutation (2002) (12)
- Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations (1997) (12)
- Photoionisierungsquerschnitte: Unterschiedliche relative Bandenintensitäten in He‐I‐ und He‐II‐Photoelektronenspektren (1973) (12)
- Intra-annular cyclophane diamines as proton sponges: a computational study (2007) (12)
- The most stable CNDO/2 water dimer (1978) (12)
- A density functional study on the shape of C180 and C240 fullerenes (1995) (12)
- Understanding the enzymatic activity of 4-oxalocrotonate tautomerase and its mutant analogues: a computational study. (2006) (12)
- Substrate orientation in 4-oxalocrotonate tautomerase and its effect on QM/MM energy profiles. (2007) (12)
- QM/MM study of the taxadiene synthase mechanism (2019) (12)
- Fullerenes C36n (n=0,2+,2−) and their B- and N-doped analogues (2000) (12)
- Site epimerization in ansa-zirconocene polymerization catalysts (2006) (12)
- A Density Functional Study of the Rotational Barrier of Tricarbonyl(eta(4)-norbornadiene)iron. Effect of the Torsional Angle on the Carbonyl Stretching Spectra. (1997) (11)
- Reference Energies in Semiempirical Parametrizations (1986) (11)
- Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study. (2015) (11)
- Tests of a density functional with Laplacian terms: activation barriers and bond-stretching energies (1998) (11)
- Approximations and Parameters (11)
- Ab initio calculation of harmonic force fields and vibrational spectra of the fluoroarsines AsHnF3-n (n = 0-3) and the fluoroarsoranes AsHnF5-n (n = 0-5) (1991) (11)
- A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3 (2010) (11)
- Rotation spectrum and infrared fundamental bands of 123SbD3. Determination of molecular geometry and ab initio calculations of spectroscopic parameters (2005) (11)
- Study on the optical and magnetic properties of C48N12 azafullerene isomers (2004) (11)
- The C4H4CO potential surface. Reactions involving bicyclo[2.1.0]pentenone (1980) (11)
- Ab Initio Study of the Stability and Vibrational Spectra of Plumbane, Methylplumbane, and Homologous compounds (1993) (11)
- A dispersed fluorescence and ab initio investigation of the X2B1 and A2A1 electronic states of the PH2 molecule. (2006) (11)
- Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA). (2012) (11)
- Reductive Elimination of C6F5–C6F5 from Pd(II) Complexes: Influence of α-Dicationic Chelating Phosphines (2017) (10)
- The performance of the semi-empirical AM1 method on small and nanometre-sized N2O clusters (2004) (10)
- A New Tabu-Search-Based Algorithm for Solvation of Proteins. (2013) (10)
- Theoretical rotation-torsion spectra of HSOH. (2010) (10)
- Corrigendum: Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale. (2017) (10)
- A microiterative intrinsic reaction coordinate method for large QM/MM systems. (2013) (10)
- The rotation-vibration spectrum of methyl fluoride from first principles. (2018) (10)
- The (n00), n=3, 4, and 6, local mode states of H3SiD: Fourier transform infrared and laser photoacoustic spectra and ab initio calculations of spectroscopic parameters (2001) (10)
- Enhanced sensitivity to a possible variation of the proton-to-electron mass ratio in ammonia (2016) (10)
- Photocycloaddition reaction of atropisomeric maleimides: mechanism and selectivity. (2016) (10)
- Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study (2009) (10)
- Equilibrium structure and fundamental vibrational wavenumbers in monomeric methyllithium CH3Li: an ab initio study (2001) (10)
- Origin of inversion versus retention in the oxidative addition of 3-chloro-cyclopentene to Pd(0)L(n). (2014) (10)
- Overtones of the Si−H Stretching−Bending Polyad in SiHD3: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities (2001) (9)
- Enhanced E → Z photoisomerisation in 2-aminoazobenzene (2014) (9)
- Accurate prediction of H3O+ and D3O+ sensitivity coefficients to probe a variable proton-to-electron mass ratio (2015) (9)
- Tris(Methylquecksilber)amin und verwandte Verbindungen (1971) (9)
- Density functional study of noncovalent catalysis of the Diels–Alder reaction by the neutral hydrogen bond donors thiourea and urea (2006) (9)
- Theoretische Chemie – Quo Vadis? (2011) (9)
- Role of two alternate water networks in Compound I formation in P450eryF. (2014) (9)
- Excited-state dynamics of guanosine in aqueous solution revealed by time-resolved photoelectron spectroscopy: experiment and theory. (2015) (9)
- Confined Acid-Catalyzed Asymmetric Carbonyl—Ene Cyclization. (2016) (9)
- Computational modeling of photoexcitation in DNA single and double strands. (2015) (9)
- Metallocenkatalysierte C7-Verknüpfung in der Hydrooligomerisierung von Norbornenen durch σ-Bindungs-Metathese: Einblick in die Mikrostruktur von Polynorbornen (2004) (9)
- Using automatic differentiation to compute derivatives for a quantum-chemical computer program (2005) (9)
- Semiempirical NDDO calculations with STO-3G and 4-31G basis sets (1981) (9)
- Vibrational relaxation as the driving force for wavelength conversion in the peridinin-chlorophyll a-protein. (2015) (9)
- C2Li6 structural isomers (1980) (9)
- A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthine. (2004) (8)
- Probing the influence of anomeric effects on the lithium ion affinity in 1,3-diaza systems: a computational study. (2010) (8)
- Theoretical Approaches to Anharmonic Resonances (1995) (8)
- Nonlinear transformation of anharmonic normal coordinate force constants (1989) (8)
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- BAU UND FUNKTIONELLE BEDEUTUNG EINIGER ISOLIERTER MARKHALTIGER NERVENFASERN DES MUSCULUS PIRIFORMIS DER KATZE (1959) (8)
- Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study (2015) (8)
- Mechanistic Insights into the Directing Effect of Thr303 in Ethanol Oxidation by Cytochrome P450 2E1 (2019) (8)
- On the importance of size‐consistency corrections in semiempirical MNDOC calculations (1987) (8)
- Nonadiabatic dynamics simulations of photoexcited urocanic acid (2018) (8)
- Calculated photoelectron spectra of singlet and triplet methylene (1978) (8)
- Steric control of the chromium-catalyzed oligomerization of ethylene (2001) (8)
- Theoretical investigation on the mechanism of iron catalyzed cross coupling reactions via ferrate intermediates (2016) (8)
- Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations (2016) (8)
- Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of ¹⁴NH₃⁺ (2008) (8)
- Rotation spectrum and high resolution infrared spectra of the fundamental bands of 121SbD3. Determination of the ground state and equilibrium structures. Ab initio calculations of the spectroscopic parameters (2006) (8)
- Solvent water interactions within the active site of the membrane type I matrix metalloproteinase. (2017) (8)
- Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5 (2019) (7)
- Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. (2017) (7)
- Acetylene⋅⋅⋅furan trimer formation at 0.37 K as a model for ultracold aggregation of non- and weakly polar molecules. (2011) (7)
- QM/MM Studies on Photoisomerization Dynamics of Azobenzene Chromophore Tethered to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role. (2018) (7)
- Syntheses, molecular structures, and vibrational spectra of chloropentacarbonylrhodium(III) and -iridium(III) undecafluorodiantimonate(V), [Rh(CO)5Cl][Sb2F11]2 and [Ir(CO)5Cl][Sb2F11]2: an experimental and density functional study. (2000) (7)
- Rotation-vibration energy level clustering in the (X)over-tilde²B₁ ground electronic state of PH₂ (2006) (7)
- Analytic gradient and derivative couplings for the spin-flip extended configuration interaction singles method: Theory, implementation, and application to proton transfer. (2018) (7)
- The Vibrational Spectrum of Fluorochloroethyne FCCC1: Ab Initio Calculations and High Resolution Infrared Studies (1995) (7)
- Electronic structure of fullerene-squaraine complexes for photovoltaic devices (2014) (7)
- THEORETICAL ANALYSIS OF PHOTOELECTRON ANGULAR DISTRIBUTIONS IN HYDROGEN CHLORIDE (1984) (7)
- Rotation–vibration energy cluster formation in XH2D and XHD2 molecules (X = Bi, P, and Sb) (2009) (7)
- The Cinchona Primary Amine‐Catalyzed Asymmetric Epoxidation and Hydroperoxidation of α,β‐Unsaturated Carbonyl Compounds with Hydrogen Peroxide. (2013) (7)
- Structures of Ga(hfac) 3 and In(hfac) 3 (hfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate) in the gas phase as studied by electron diffraction and ab initio calculations† (1998) (7)
- Untersuchungen vermeintlicher und wirklicher Abflußwege aus dem Subdural- und Subarachnoidealraum (2004) (7)
- Anharmonic force field and spectroscopic constants of silene: an ab initio study (1998) (7)
- Katalyseforschung auf dem Computer (2014) (6)
- Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation (2018) (6)
- Silaethen H2C=SiH2: Millimeterwellenspektrum und ab‐initio‐Rechnungen (1996) (6)
- Geometry optimizations with explicit inclusion of electron correlation (1979) (6)
- Semiempirical Quantum Chemistry (2016) (6)
- pB(2) intermediate of the photoactive yellow protein: structure and excitation energies. (2011) (6)
- Bis- and tris(pyrazolyl)borate/methane-stabilized P(III) -centered cations. (2014) (6)
- STARK EFFECT IN X$_2$Y$_4$ MOLECULES: APPLICATION TO ETHYLENE (2006) (6)
- New potential energy surfaces for the and states of CH (2007) (6)
- Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60 : Cooperative Fluorescence. (2017) (6)
- Millimeter-Wave Spectroscopy, High-Resolution Infrared Spectrum, ab Initio Calculations, and Molecular Geometry of FPS (2001) (6)
- The Molecular Structures and Conformations of Bis(dichlorosilyl)amine and Bis(dichlorosilyl)methylamine in the Gas Phase: Determination by Electron Diffraction and by ab Initio Calculations (1995) (6)
- Density functional study of valence trapping in a mixed-valent dimanganese complex. (2004) (6)
- Analytical first derivatives of the energy in the MNDO half-electron open-shell treatment (1996) (6)
- Easy Rotation about the Carbon-Carbon Bond in Lithium Cyclopentadienyl (Ester-)Enolate (1982) (6)
- Extension of the MNDO formalism to (1996) (5)
- On the reactivity of tetrakis(trifluoromethyl)cyclopentadienone towards carbon-based Lewis bases. (2015) (5)
- Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance (2021) (5)
- Theoretical study of the harmonic and anharmonic force fields of phosphorus pentafluoride (1994) (5)
- FP=S in the gas-phase: Detection by rotationally resolved infrared and millimetre-wave spectra assisted by ab-initio calculations (2000) (5)
- Multipole Analysis of MNDO Results (1980) (5)
- Mikrostruktur von Polynorbornen (2007) (5)
- Computational Modeling of Photoexcitation in DNA Single and Double Strands (2016) (5)
- Difluorosilanethione F2Si=S by Flash Vacuum Thermolysis of (F3Si)2S and by Reaction of SiS with F2 – Matrix Studies and Ab initio Calculations (1999) (5)
- QM/MM Studies of Structure and Reactivity of Cytochrome P450 Enzymes: Methodology and Selected Applications (2014) (5)
- Cyclization of an α,β‐Unsaturated hydrazone catalyzed by a BINOL‐phosphoric acid: Pericyclic or not? (2016) (5)
- Potential-energy surface for the electronic ground state of NH3 up to 20,000 cm-1 above equilibrium. (2005) (5)
- Dynamic behaviour of monohaptoallylpalladium species: internal coordination as a driving force in allylic alkylation chemistry (2015) (5)
- Ueber einige Derivate der Campholensäure (5)
- Nonadiabatic Trajectory Calculations with Ab Initio and Semiempirical Methods (2011) (4)
- PHOTOIONIZATION CROSS SECTIONS: HE I AND HE II PHOTOELECTRON SPECTRA OF FLUORINE COMPOUNDS (1973) (4)
- Theoretical evidence for stereoselective lithiations of 2-alkoxy-1,1-diiodo-1-alkenes. An ab initio study (1997) (4)
- Ab initio calculation of harmonic force fields and vibrational spectra for trichloromethyltitanium and related compounds (1992) (4)
- Recent Theoretical Fullerene Research (1994) (4)
- Organokatalytische Synthese von enantiomerenreinen 2H- und 3H-Pyrrolen: Inhibitoren des Hedgehog-Signalwegs (2016) (4)
- The v4 = 1 and v4 = 2 rovibrational levels of PF3 revisited: New solutions for old topics (2015) (4)
- Vibrational Spectra of Nitrosyl-Substituted Transition-Metal Hydride Complexes: An Experimental and Theoretical Study of Carbonyldihydronitrosyl(trimethylphosphine)rhenium ([Re(CO)H2(NO)(PMe3)2]) (1999) (4)
- The harmonic force fields of dimethyl zinc, cadmium and mercury: A joint theoretical and experimental study (1992) (4)
- Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein. (2018) (4)
- QM/MM Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor (2017) (4)
- High-level ab initio potential energy surfaces and vibrational energies of H 2 CS (2011) (4)
- Bismutan BiH3: Fakt oder Fiktion? Hochauflösende Infrarot-, Millimeterwellen- und Ab-initio-Untersuchungen (2002) (4)
- Equilibrium Structure and Fundamental Vibrational Wavenumbers in Difluorosilanone: An ab Initio Study (2000) (4)
- Four-dimensional dipole moment surfaces and local mode vibrational band intensities of GeH4 (2001) (3)
- Nitrated Confined Imidodiphosphates Enable a Catalytic Asymmetric Oxa‐Pictet—Spengler Reaction. (2016) (3)
- Calculation of the Si-H stretching-bending overtones in SiHCl3 employing ab initio potential energy and dipole moment surfaces (2002) (3)
- Gas-phase molecular structures of bis(chloromethylsilyl)amine and bis(chloromethylsilyl)methylamine by electron diffraction and ab initio calculations; experimental support for n(N)–σ*(Si–Cl) hyperconjugation‡ (1998) (3)
- Squaric acid difluoride (1999) (3)
- MINDO 3 STUDY OF THE ADDITION OF SINGLET OXYGEN (1ΔGO2) TO 1,3-BUTADIENE (1977) (3)
- Theoretical study on linear dicyanide and dicarbonyl complexes of the metals Au, Hg, and Tl. On the possible existence of a [Tl(CO)2]3+ cation (1999) (3)
- Analytical first derivatives (1996) (3)
- Ab initio vibration-rotation spectroscopy (2004) (3)
- Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine (2018) (3)
- The MNDO94 Code: Parallelization of a Semiempirical Quantum-chemical Program (1995) (3)
- Mechanism of Ylide Transfer to Carbonyl Compounds: Density Functional Calculations (2016) (3)
- THEORETICAL STUDY OF COMPLEXES OF CYCLOBUTADIENE WITH CARBONMONOXIDE AND CARBONDIOXIDE (1978) (3)
- Experimental and theoretical infrared intensities of the fundamental bands of zinc, cadmium and mercury dimethyls; electro-optical parameters, atomic polar tensors and effective atomic charges (1995) (3)
- Millimeter-Wave Spectra, ab initio Calculations, and Structures of Fluorophosphane and Chlorophosphane. (1997) (2)
- Spiroaminals – Crystal Structure and Computational Investigation of Conformational Preferences and Tautomerization Reactions (2014) (2)
- THE REACTIVE EXCITED STATE OF NAPHTHVALENE AND ITS PHOTOCHEMISTRY: A QUALITATIVE AND QUANTITATIVE THEORETICAL INVESTIGATION (1985) (2)
- EQUILIBRIUM STRUCTURE OF PH2BR (1997) (2)
- High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO3F (1997) (2)
- Molecular structure of the fullerene C70 at 825°C:: quantum-chemical molecular dynamics simulations (1998) (2)
- Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl2+ and ONClF+ (1992) (2)
- Vibrational energies for NH 3 based on high level ab initio potential energy surfaces (2002) (2)
- Theoretical quantitative spectroscopy: Computer simulation of molecular spectra (2006) (2)
- Bismuthine BiH3: Fact or Fiction? High-Resolution Infrared, Millimeter-Wave and ab initio Studies. (2002) (2)
- High Resolution FTIR Study of the ν8 Band and ab initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF2NH (1992) (2)
- Phosphino-Substituted Cyclopentadienyl Chromium Catalysts for the Oligomerization of Ethylene (2001) (2)
- Difluorovinylidene, F2C=C:. (1997) (2)
- The vibrational spectra of the monohalogenated cyclopropanes: Ab initio calculations and an experimental study of fluorocyclopropane (1991) (2)
- Ab Initio Study of the Charge-Transfer Complex of Xenon and Dicarbon (2002) (2)
- Multi-Scale Modeling in Materials Science and Engineering (2010) (2)
- Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers. (2017) (2)
- Unusual temperature effects in propene polymerization using stereorigid zirconocene catalysts. (2005) (2)
- THEORETISCHE CHEMIE 1997 (1998) (2)
- New potential energy surfaces for the [image omitted] and [image omitted] states of CH[image omitted] (2007) (2)
- Semiempirical Thermochemistry: A Brief Survey (2001) (1)
- Sulfur(IV)‐Mediated Transformations: From Ylide Transfer to Metal‐Free Arylation of Carbonyl Compounds. (2013) (1)
- Synthesis and evaluation of new glycosidase inhibitors (1994) (1)
- State‐Selectivity of Excited‐State Intramolecular Proton Transfer in a “Double” Benzoxazole: Jet Spectroscopy and Semiempirical Calculations. (1993) (1)
- Cover Picture: 51V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase (Chem. Eur. J. 17/2007) (2007) (1)
- AB INITIO AND HIGH RESOLUTION INFRARED STUDY OF FCCBR (1999) (1)
- Komplexe chemische Systeme realistisch modellieren (2013) (1)
- MNDOC: Modified Neglect of Diatomic Overlap (1981) (1)
- Exploiting the π‐Acceptor Properties of Carbene‐Stabilized Phosphorus Centered Trications [L3P]3+: Applications in Pt(II) Catalysis. (2013) (1)
- Vibration-Rotation Spectra of Reactive Molecules: Interplay of AB Initio Calculations and High-Resolution Experimental Studies (1997) (1)
- Dipole moment and intensities in the electronic ground state of NH 3 : Bridging the gap between ab initio theory and spectroscopic experiment (2004) (1)
- Correction to Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely π-Acidic Catalysts (2014) (1)
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- Untere Extremität (Membrum inferius) (2005) (1)
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- Parallelisation in quantum chemistry: the MNDO code (1995) (1)
- THEORY AND APPLICATION OF PHOTOELECTRON SPECTROSCOPY. 80. PHOTOELECTRON SPECTRA OF 2,5-DEHYDROTROPYLIDENE, 3,6-DEHYDROOXEPIN, AND FULVENALLENE (1980) (1)
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- Millimeter‐Wave Spectroscopy, High Resolution Infrared Spectrum, ab initio Calculations, and Molecular Geometry of FPO. (2001) (1)
- Ab initio potential energy surface , electric-dipole moment , polarizability tensor , and theoretical rovibrational spectra in the electronic ground state of 14 NH þ 3 (2008) (1)
- Metallocene/MAO Catalyzed Polymerizations of Functionalized Norbornene Derivatives: Copolymerizations Using Ethene, and Terpolymerizations Using Ethene and Norbornene (2001) (1)
- Erzeugung und Untersuchung des Cyclopentadienons mit der Methode der temperaturabhängigen Photoelektronenspektroskopie / Preparation and Investigation of Cyclopentadienone by Variable Temperature Photoelectron Spectroscopy (VTPES) (1978) (1)
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- Peculiar Traits of Hsoh in its Rotational-Torsional Spectrum above 1 THz (2009) (0)
- Density functional study of enantioselectivity in the 2-methylproline-catalyzed alpha-alkylation of aldehydes. (2006) (0)
- Bauchraum und Bauchorgane (Cavitas et Organa abdominis) (2005) (0)
- EASY ROTATION AT THE CARBON-CARBON BOND IN LITHIUM CYCLOPENTADIENYL (ESTER) ENOLATES (1982) (0)
- Nonadiabatic decay dynamcis of 9H-Guanine in aqueous solutions (2012) (0)
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- THEORIE UND ANWENDUNG DER PHOTOELEKTRONENSPEKTROSKOPIE 23. MITT. PHOTOIONISIERUNGSQUERSCHNITTE, UNTERSCHIEDLICHE RELATIVE BANDENINTENSITAETEN IN HE-I- UND HE-II-PHOTOELEKTRONENSPEKTREN (1973) (0)
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- The Organocatalytic Approach to Enantiopure 2H‐ and 3H‐Pyrroles: Inhibitors of the Hedgehog Signaling Pathway. (2016) (0)
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- Towards accurate QM/MM reaction barriers with large QM regions using Domain Based Pair Natural Orbital Coupled Cluster Theory (2018) (0)
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- Computer and information science (2014) (0)
- The rovibrational spectrum of Difluoroethyne F-CC-F: A combined high resolution infrared and AB initio study (1991) (0)
- Fullerenes C n Önà 0; 2á; 2ˇÜ and their B- and N-doped analogues (2000) (0)
- CCDC 1543811: Experimental Crystal Structure Determination (2017) (0)
- Vibrational analysis of pyramidal XY 3 -type molecules based on high-level ab initio potential energy surfaces: application to NH 3 (2003) (0)
- Varia / News from Universities Nouvelles universitaires – Universitätsnachrichten (1957) (0)
- PH 3 revisited : Theoretical transition moments for the vibrational transitions below 7000 (2008) (0)
- AROMATICITY AS A FUNCTION OF ION‐PAIR CHARACTER: ACCEPTOR‐SUBSTITUTED CYCLONONATETRAENYL ANIONS, ENOLATE ANIONS WITH VARIABLE CHARGE DISTRIBUTIONS AND UNUSUAL CONFORMATIONAL PROPERTIES (1982) (0)
- High Resolution FTIR Spectrum of Chlorofluoroethyne, FCCCl, Below 1000 Cm—1. Analysis of the υ3, υ4 υ5, 2υ4, υ4 + υ5 and 2υ5 Bands, and ab initio Calculations (1999) (0)
- THE DIANION 1,2,3,4-TETRAPHENYLCYCLOBUTADIENEDIIDE (1982) (0)
- Electronic structure theory (2014) (0)
- THEORY AND APPLICATION OF PHOTOELECTRON SPECTROSCOPY. 73. PHOTOELECTRON SPECTRA AND MNDO-CALCULATIONS FOR (N)PARACYCLOPHANES (1978) (0)
- CCDC 743802: Experimental Crystal Structure Determination (2010) (0)
- Theoretical and physical chemistry (2014) (0)
- GROUND STATES OF MOLECULES PART 31, MINDO/3 STUDY OF CH2, NH2(+), AND O2 (1975) (0)
- REDOX BEHAVIOUR OF MONO- THROUGH HEXAKIS-ADDUCTS OF C60 FULLERENE (1997) (0)
- The Vibrational Spectrum and Rotational Constants of Difluoroethyne FCCF. Matrix and High Resolution IR Studies and ab initio Calculations. (1992) (0)
- Ab initio Calculations on Monohalogenophosphanes PH2X (X: F, Cl, Br, I), and Experimental Detection and Characterization of PH2F and PH2Cl by High Resolution Infrared Spectroscopy (1995) (0)
- Multiscale materials design : from electrons to structures and properties (2010) (0)
- Aromatic stabilization in heterofullerenes C 48 X 12 (X ¼N, P, B, Si) y (2003) (0)
- Bis- Through Tetrakis-Adducts of C60 by Reversible Tether-Directed Remote Functionalization and Systematic Investigation of the Changes in Fullerene Properties as a Function of Degree, Pattern, and Nature of Functionalization. (1997) (0)
- Die rote Burg (0)
- Obere Extremität (Membrum superius) (2005) (0)
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Other Resources About Walter Thiel
What Schools Are Affiliated With Walter Thiel ?
Walter Thiel is affiliated with the following schools:
- Hebrew University of Jerusalem
- Paderborn University
- University of Copenhagen
- University of Münster
- University of Zurich
- University of Rennes 1
- University of Wuppertal
- University of Bergen
- University of California, Berkeley
- University of Texas at Austin
- Xiamen University
- University of Marburg
- University of British Columbia
- Heinrich Heine University Düsseldorf
