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Lista de obras de Walter Thiel

1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects

artículo científico publicado en 2018

51V NMR chemical shifts calculated from QM/MM models of peroxo forms of vanadium haloperoxidases

artículo científico publicado en 2009

51V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase

artículo científico publicado en 2007

A Charge-Transfer Complex of Xenon and Difluorovinylidene

scholarly article by Carsten Kötting et al published January 1998 in Journal of the American Chemical Society

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

artículo científico publicado en 2018

A Density Functional Study of the Rotational Barrier of Tricarbonyl(η4-norbornadiene)iron. Effect of the Torsional Angle on the Carbonyl Stretching Spectra

artículo científico publicado en 1997

A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems

A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation

article

A New Tabu-Search-Based Algorithm for Solvation of Proteins

artículo científico publicado en 2012

A QM/MM Study of the Bergman Reaction of Dynemicin A in the Minor Groove of DNA

A Striking Case of Enantioinversion in Gold Catalysis and Its Probable Origins

artículo científico publicado en 2015

A combined QM/MM study on the reductive half-reaction of xanthine oxidase: substrate orientation and mechanism

artículo científico publicado en 2009

A comparative theoretical study of photoionization cross sections and angular distributions

A density functional study on the formation of stereoerrors in the stereoselective propene polymerization with zirconocene catalysts

A dispersed fluorescence and ab initio investigation of the X2B1 and A2A1 electronic states of the PH2 molecule

artículo científico publicado en 2006

A global ab initio dipole moment surface for methyl chloride

A global potential energy surface and dipole moment surface for silane

artículo científico publicado en 2015

A highly accurate ab initio potential energy surface for methane ⬇️

artículo científico publicado en 2016

A microiterative intrinsic reaction coordinate method for large QM/MM systems

artículo científico publicado en 2013

A new gradient-corrected exchange-correlation density functional

A new “spectroscopic” potential energy surface for formaldehyde in its ground electronic state ⬇️

artículo científico publicado el 28 de junio de 2011

A semiempirical approach to nonlinear optical properties of large molecules at the MNDO and level

article published in 1996

A semiempirical model for the two-center repulsion integrals in the NDDO approximation

article

A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization

article

A systematic ab initio study of the equilibrium geometry and vibrational wave numbers of bismuthine

article

A systematicab initio study of the group V trihalidesMX3 and pentahalidesMX5 (M = P?Bi,X = F?I)

A theoretical and structural investigation of thiocarbon anions

artículo científico publicado en 2003

A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3

article published in 2010

A variationally computed T = 300 K line list for NH3.

artículo científico publicado en 2009

Ab Initio Study of the Charge-Transfer Complex of Xenon and Dicarbon

scholarly article by Jürgen Breidung & Walter Thiel published December 2002 in Journal of Molecular Spectroscopy

Ab InitioCalculations and High-Resolution Spectroscopy of the Bending Pentad of SiH2D2in the 10–16 μm Region

artículo científico publicado en 1998

Ab initio Vibration-Rotation Spectroscopy

article

Ab initio and high resolution infrared study of FCCBr

Ab initio calculation of anharmonic force fields for the methyl, silyl, germyl, and stannyl halides

Ab initio calculation of harmonic force fields and vibrational spectra for the fluorophosphines PHnF3-n (n = O-3)

article

Ab initio calculation of harmonic force fields and vibrational spectra for the fluorophosphoranes PHnF5-n (n = 0-5)

article

Ab initio calculation of harmonic force fields and vibrational spectra for the phosphine oxides and sulfides R3PY (R = H, F, CH3; Y = O, S)

article

Ab initio calculation of harmonic force fields and vibrational spectra for trichloromethyltitanium and related compounds

article

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

Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3

article

Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@Cn (n = 32−180)

article by Michael Bühl & Walter Thiel published February 1995 in Chemical Physics Letters

Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of

Ab initio study of the stability and vibrational spectra of plumbane, methylplumbane, and homologous compounds

artículo científico publicado en 1993

Ab initio study on the stability of diaminocarbenes

Ab initioanharmonic force field, molecular parameters, equilibrium structure and enthalpy of formation of fluoroform

Abinitiocalculation of harmonic force fields and vibrational spectra for the methyl, silyl, germyl, and stannyl halides

article

Accurate ab initio vibrational energies of methyl chloride

article

Accurate prediction of H3O+and D3O+sensitivity coefficients to probe a variable proton-to-electron mass ratio

scholarly article

Accurate prediction of the ammonia probes of a variable proton-to-electron mass ratio ⬇️

scholarly article

Acetylene⋅⋅⋅Furan Trimer Formation at 0.37 K as a Model for Ultracold Aggregation of Non- and Weakly Polar Molecules

article

Active Species of Horseradish Peroxidase (HRP) and Cytochrome P450: Two Electronic Chameleons

article

Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant

Adaptive time steps in trajectory surface hopping simulations

artículo científico publicado en 2016

Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods

article published in 1999

Amine Oxidation Mediated by N-Methyltryptophan Oxidase: Computational Insights into the Mechanism, Role of Active-Site Residues, and Covalent Flavin Binding

article published in 2015

Amine oxidation mediated by lysine-specific demethylase 1: quantum mechanics/molecular mechanics insights into mechanism and role of lysine 661.

artículo científico publicado en 2013

An ab initio calculation of the vibrational energies and transition moments of HSOH

article

An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics

Analysis of the statistical error in umbrella sampling simulations by umbrella integration

article

Analytic gradient and derivative couplings for the spin-flip extended configuration interaction singles method: Theory, implementation, and application to proton transfer

scientific article published on 01 June 2018

Analytical Gradients for Density Functional Calculations with Approximate Spin Projection

article published in 2012

Analytical first derivatives

article published in 1996

Analytical first derivatives of the energy for small CI expansions

Analytical second derivatives for effective core potentials

article by Jürgen Breidung et al published December 1988 in Chemical Physics Letters

Anharmonic force field and spectroscopic constants of silene: an ab initio study

Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O

article

Anharmonic force fields from analytic second derivatives: Method and application to methyl bromide

article by Winfried Schneider & Walter Thiel published May 1989 in Chemical Physics Letters

Anharmonic force fields from density functional theory

Approximate switching algorithms for trajectory surface hopping

scholarly article by E. Fabiano et al published July 2008 in Chemical Physics

Aromatic stabilization in heterofullerenes C48X12(X = N, P, B, Si)

Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

artículo científico publicado en 2014

Assessment of Franck-Condon Methods for Computing Vibrationally Broadened UV-vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin, and 5-Thioflavin

artículo científico publicado en 2014

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

artículo científico publicado en 2014

Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base

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

artículo científico publicado en 2008

Atomistic insights into the inhibition of cysteine proteases: first QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors

artículo científico publicado en 2008

BN-Doped Fullerenes: An NICS Characterization

artículo científico publicado en 2001

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2.

artículo científico publicado en 2010

Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

article

Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

article

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

article published in 2010

Beyond the MNDO model: Methodical considerations and numerical results

article

Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation

artículo científico publicado en 2018

Bis- and Tris(pyrazolyl)borate/Methane-Stabilized PIII-Centered Cations

article published in 2014

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

scholarly article by Francesca Cardullo et al published 24 March 1997 in Helvetica Chimica Acta

Bismuthine BiH3: Fact or Fiction? High-Resolution Infrared, Millimeter-Wave, and Ab Initio Studies

artículo científico publicado en 2002

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

artículo científico publicado en 2005

Brønsted Acid Catalyzed Asymmetric SN2-Type O-Alkylations

scientific article published on 10 February 2013

C2Li6 structural isomers

C60Dimers: A Route to Endohedral Fullerene Compounds?

artículo científico publicado en 1998

Calculated photoelectron spectra of singlet and triplet methylene

Calculating absorption shifts for retinal proteins: computational challenges.

artículo científico publicado en 2005

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

scientific article published on 30 August 2016

Calculation of photoionization cross sections using ab-initio wavefunctions and the plane wave approximation

Calculation of the Si–H stretching–bending overtones in SiHCl[sub 3] employing ab initio potential energy and dipole moment surfaces

article published in 2002

Can Large Fullerenes Be Spherical?

article published in 1995

Carotenoids as a Shortcut for Chlorophyll Soret-to-Q Band Energy Flow

Catalytic Asymmetric Vinylogous Prins Cyclization: A Highly Diastereo- and Enantioselective Entry to Tetrahydrofurans

artículo científico publicado en 2016

Catalytic Reductive Pinacol-Type Rearrangement of Unactivated 1,2-Diols through a Concerted, Stereoinvertive Mechanism.

artículo científico publicado en 2017

Changes in active site histidine hydrogen bonding trigger cryptochrome activation

artículo científico publicado en 2016

Characterization of resonances in photoionization

Chemical library subset selection algorithms: a unified derivation using spatial statistics

artículo científico publicado en 2002

Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics

article published in 2011

Color Tuning in Rhodopsins:  The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II

artículo científico publicado en 2006

Combination of computational prescreening and experimental library construction can accelerate enzyme optimization by directed evolution

artículo científico publicado en 2005

Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization

article

Combined Quantum Mechanical/Molecular Mechanical Study on the Pentacoordinated Ferric and Ferrous Cytochrome P450camComplexes

Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studies

artículo científico publicado en 2007

Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase

article

Comparison of algorithms for conical intersection optimisation using semiempirical methods

scholarly article by Thomas W. Keal et al published 6 June 2007 in Theoretical Chemistry Accounts

Comparison of semiempirical MO methods for open-shell systems

Comparison of semiempirical and ab initio transition states

scientific article published in 1985

Competitive Hydrogen Atom Transfer to Oxyl- and Peroxyl Radicals in the Cu-Catalyzed Oxidative Coupling of N-Aryl Tetrahydroisoquinolines Using tert-Butyl Hydroperoxide

Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures

artículo científico publicado en 2016

Compound I in heme thiolate enzymes: a comparative QM/MM study

artículo científico publicado en 2008

Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency

artículo científico publicado en 2015

Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition

artículo científico publicado en 2017

Computational Investigation of Ethylene Insertion into the Metal−Methyl Bond of First-Row Transition Metal(III) Species

Computational Modeling of Photoexcitation in DNA Single and Double Strands

article

Computational Study of B(C6F5)3-Catalyzed Selective Deoxygenation of 1,2-Diols: Cyclic and Noncyclic Pathways

Computational catalysis--past, present, and future

artículo científico publicado en 2014

Computational methods for large molecules

article published in 1997

Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates

artículo científico publicado en 2013

Concerted asynchronous hula-twist photoisomerization in the S65T/H148D mutant of green fluorescent protein

artículo científico publicado en 2014

Confined Acid-Catalyzed Asymmetric Carbonyl–Ene Cyclization

artículo científico publicado en 2015

Convergence in the QM‐only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase ⬇️

artículo científico publicado el 15 de octubre de 2013

Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization

artículo científico publicado en 2012

Coordination chemistry at carbon

artículo científico publicado en 2009

Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO(.).

artículo científico publicado en 2014

Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study

artículo científico publicado en 2010

Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.

artículo científico publicado en 2012

Cyclization of an α ,β -Unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not?

D-Gluconhydroximo-1,5-lactam and RelatedN-Arylcarbamates Theoretical Calculations, Structure, Synthesis, and Inhibitory Effect on ?-Glucosidases

article

D3dGround-State Structure of V(CO)6: A Combined Matrix Isolation and ab Initio Study of the Jahn−Teller Effect

article published in 2003

DFT Investigation of the Single-Center, Two-State Model for the Broken Rate Order of Transition Metal Catalyzed Olefin Polymerization

article

DL-FIND: an open-source geometry optimizer for atomistic simulations

artículo científico publicado en 2009

Density Functional Calculations on the Binding of Dinitrogen to the FeFe Cofactor in Fe-Only Nitrogenase: FeFeco(μ6-N2) as Intermediate in Nitrogen Fixation

article

Density Functional Study of Valence Trapping in a Mixed-Valent Dimanganese Complex

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)

article

Density functional study of enantioselectivity in the 2-methylproline-catalyzed alpha-alkylation of aldehydes

artículo científico publicado en 2006

Density functional study of noncovalent catalysis of the Diels–Alder reaction by the neutral hydrogen bond donors thiourea and urea

Deprotonation Mechanism of NH4+ in theEscherichia coli Ammonium Transporter AmtB: Insight from QM and QM/MM Calculations

scholarly article by Zexing Cao et al published 10 September 2007 in Angewandte Chemie International Edition

Description of Conical Intersections with Density Functional Methods

artículo científico publicado en 2016

Determinants of Regioselectivity and Chemoselectivity in Fosfomycin Resistance Protein FosA from QM/MM Calculations ⬇️

artículo científico publicado el 28 de enero de 2013

Difluorovinylidene, F2CC:

Dipole moment and rovibrational intensities in the electronic ground state of NH3: bridging the gap between ab initio theory and spectroscopic experiment

artículo científico publicado en 2005

Directed Evolution of an EnantioselectiveBacillus subtilisLipase

Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations

artículo científico publicado en 2017

Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60 : Cooperative Fluorescence.

artículo científico publicado en 2017

Donor-Ligand-Substituted Cyclopentadienylchromium(III) Complexes: A New Class of Alkene Polymerization Catalyst. 2. Phosphinoalkyl-Substituted Systems

Dynamic behaviour of monohaptoallylpalladium species: internal coordination as a driving force in allylic alkylation chemistry

artículo científico publicado en 2015

Easy Rotation about the Carbon-Carbon Bond in Lithium Cyclopentadienyl (Ester-)Enolates

scholarly article by Gernot Boche et al published September 1982 in Angewandte Chemie International Edition

Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians

artículo científico publicado en 2008

Electronic excitation energies, three-state intersections, and photodissociation mechanisms of benzaldehyde and acetophenone

Electronic structure of fullerene-squaraine complexes for photovoltaic devices

Electronic structures, geometries, and energetics of highly charged cations of the C60 fullerene

Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase.

artículo científico publicado en 2017

Enantioselective and Diastereoselective Tsuji-Trost Allylic Alkylation of Lactones: An Experimental and Computational Study

article published in 2011

Endohedral chemical shifts in higher fullerenes with 72-86 carbon atoms

article by Zhongfang Chen et al published 1 October 2001 in Theoretical Chemistry Accounts

Enhanced E → Z photoisomerisation in 2-aminoazobenzene

scholarly article in RSC Advances, vol. 4 no. 4, 2014

Enhanced sensitivity to a possible variation of the proton-to-electron mass ratio in ammonia

Enzymatic Hydroxylation inp-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics

article

Enzymatic Reactions of Triosephosphate Isomerase: A Theoretical Calibration Study

Equilibrium Structure and Spectroscopic Constants of Dichloroethyne: An ab Initio Study

artículo científico publicado en 1997

Equilibrium Structure and Spectroscopic Constants of Difluoroethyne: An ab Initio Study

Equilibrium Structure and Spectroscopic Constants of Difluorovinylidene: An ab Initio Study

Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5

scientific article published on 26 June 2019

Equilibrium structure and fundamental vibrational wavenumbers in monomeric methyllithium CH 3 Li: an ab initio study

article

Equilibrium structure of PH2Br

Equilibrium structure of SiF 4

Equilibrium yield for helium incorporation into buckminsterfullerene: Quantum-chemical evaluation

article by S. Patchkovskii & Walter Thiel published February 1997 in Journal of Chemical Physics

Erratum: “Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules” [J. Chem. Phys. 141, 124122 (2014)]

scholarly article published in Journal of Chemical Physics

Ethene Copolymerization with Trialkylsilyl Protected Polar Norbornene Derivates

Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

artículo científico publicado en 2016

Exchange-correlation density functional beyond the gradient approximation

Excited-State Decay Paths in Tetraphenylethene Derivatives

artículo científico publicado en 2017

Excited-State Proton-Transfer-Induced Trapping Enhances the Fluorescence Emission of a Locked GFP Chromophore

artículo científico publicado en 2016

Excited-state dynamics of guanosine in aqueous solution revealed by time-resolved photoelectron spectroscopy: experiment and theory

artículo científico publicado en 2015

Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations

artículo científico publicado en 2015

ExoMol line lists – XXII. The rotation-vibration spectrum of silane up to 1200 K

article

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

article by A.M. Coats et al published April 1995 in Spectrochimica Acta Part A

Experimental and theoretical investigation of the photoionization of acetylene11Part 93 of Theory and Application of Photoelectron Spectroscopy. For part 92, see ref. [1]

Exploiting QM/MM Capabilities in Geometry Optimization:  A Microiterative Approach Using Electrostatic Embedding

artículo científico publicado en 2007

Exploiting the π-Acceptor Properties of Carbene-Stabilized Phosphorus Centered Trications [L3P] 3+: Applications in Pt(II) Catalysis

artículo científico publicado en 2012

Exploring the Triplet Excited State Potential Energy Surfaces of a Cyclometalated Pt(II) Complex: Is There Non-Kasha Emissive Behavior?

artículo científico publicado en 2014

Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group

article by Walter Thiel & Alexander A. Voityuk published January 1996 in The journal of physical chemistry

Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results

article published in 1992

Extension ofMNDO tod orbitals: Parameters and results for the halogens

FP=S in the gas-phase: Detection by rotationally resolved infrared and millimetre-wave spectra assisted by ab-initio calculations

Fibrillation power, an alternative method of ECG spectral analysis for prediction of countershock success in a porcine model of ventricular fibrillation

artículo científico publicado en 2001

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

Fluorophores as optical sensors for local forces

artículo científico publicado en 2009

Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases

artículo científico publicado en 2009

Formation of Ruthenium Carbenes by gem-Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans-Hydrogenation

artículo científico publicado en 2015

Formation of ruthenium carbenes by gem-hydrogen transfer to internal alkynes: implications for alkyne trans-hydrogenation

artículo científico publicado en 2015

Four-dimensional dipole moment surfaces and local mode vibrational band intensities of GeH 4

Fullerene Anions of Different Sizes and Shapes: A13C NMR and Density-Functional Study

Fullerene C50 isomers: Temperature-induced interchange of relative stabilities

Fullerenes C36n (n=0,2+,2−) and their B- and N-doped analogues

Gas-phase detection of the FCO2 radical by millimeter wave and high resolution infrared spectroscopy assisted by ab initio calculations

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 ‡

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

artículo científico publicado en 2014

Generic implementation of semi-analytical CI gradients for NDDO-type methods

Geometry optimizations with explicit inclusion of electron correlation

Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations

artículo científico publicado en 2013

Glutamine Amide Flip Elicits Long Distance Allosteric Responses in the LOV Protein Vivid

artículo científico publicado en 2017

Gold carbenoids: lessons learnt from a transmetalation approach

artículo científico publicado en 2013

Green Fluorescent Proteins: Empirical Force Field for the Neutral and Deprotonated Forms of the Chromophore. Molecular Dynamics Simulations of the Wild Type and S65T Mutant

article

Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen

article by Michael J. S. Dewar & Walter Thiel published June 1977 in Journal of the American Chemical Society

Ground states of molecules. XXX. MINDO/3 study of reactions of singlet (1.DELTA.g) oxygen with carbon-carbon double bonds

article published in 1975

Ground states of molecules. XXXI. MINDO/3 study of methylene, nitrenium ion, and oxygen

artículo científico publicado en 1975

Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH

Half-Sandwich Ruthenium Carbene Complexes Link trans-Hydrogenation and gem-Hydrogenation of Internal Alkynes.

artículo científico publicado en 2018

Helical Microstructure of Polynorbornene

scholarly article by Christos Karafilidis et al published 11 May 2007 in Angewandte Chemie International Edition

High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO3F

High resolution infrared spectra of the ν1–ν4 bands of BiH3, and ab initio calculations of the spectroscopic parameters

High-accuracy computation of reaction barriers in enzymes

artículo científico publicado en 2006

High-level ab initio potential energy surfaces and vibrational energies of H2CS

article

High‐resolution rotation–vibration spectroscopy of difluorophosphorane: A combined theoretical and experimental study

article

Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces

artículo científico publicado en 2017

How Does Helium Get into Buckminsterfullerene?

scientific article published in 1996

How is the reactivity of cytochrome P450cam affected by Thr252X mutation? A QM/MM study for X = serine, valine, alanine, glycine

artículo científico publicado en 2009

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

article

Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems

artículo científico publicado en 2015

Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface

Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands

scholarly article by You Lu et al published 9 June 2011 in Angewandte Chemie International Edition

Hydrosilylation with Bis(alkynyl)(1,5-cyclooctadiene)platinum Catalysts: A Density Functional Study of the Initial Activation

Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale

artículo científico publicado en 2017

Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale

article published in 2017

Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach

Implementation of surface hopping molecular dynamics using semiempirical methods

article

Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model

artículo científico publicado en 2017

Influence of the LOV domain on low-lying excited states of flavin: a combined quantum-mechanics/molecular-mechanics investigation

artículo científico publicado en 2009

Infrared Spectrum and Structure of Me2TiCl2and Quantum Mechanical Calculations of Geometries and Force Fields for MeTiCl3and Me2TiCl2

Insight into enzymatic C-F bond formation from QM and QM/MM calculations

artículo científico publicado en 2005

Interaction energies and NMR chemical shifts of noble gases in C60

article by Michael Bühl et al published August 1997 in Chemical Physics Letters

Interactions of Aromatic Radicals with Water

artículo científico publicado en 2013

Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions

artículo científico publicado en 2012

Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study

artículo científico publicado en 2014

Intra-annular cyclophane diamines as proton sponges: a computational study

Intramolecular hydrogen bonding plays a crucial role in the photophysics and photochemistry of the GFP chromophore

artículo científico publicado en 2012

Isomerization mechanism of the HcRed fluorescent protein chromophore

artículo científico publicado en 2012

Komplexe chemische Systeme realistisch modellieren

Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl+2 and ONClF+

article

Latrunculin analogues with improved biological profiles by "diverted total synthesis": preparation, evaluation, and computational analysis

artículo científico publicado en 2007

Learning from directed evolution: Further lessons from theoretical investigations into cooperative mutations in lipase enantioselectivity

artículo científico

Learning from directed evolution: theoretical investigations into cooperative mutations in lipase enantioselectivity

artículo científico publicado en 2004

Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates

article

Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential

scholarly article by Tobias Benighaus & Walter Thiel published 11 January 2011 in Journal of Chemical Theory and Computation

Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.

artículo científico publicado en 2007

MINDO/3 study of the addition of singlet oxygen (1.DELTA.gO2) to 1,3-butadiene

article

MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene?helium complexes

MNDO study of large carbon clusters

scientific article published in 1991

MNDO study of tetra-tert-butyltetrahedrane and tetra-tert-butylcyclobutadiene and of their thermal interconversion

scientific article published in 1979

MNDOC study of excited states

article published in 1981

MNDOC study of reactive intermediates and transition states

scientific article published in 1981

Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations

artículo científico publicado en 2015

Mechanism for the Nonadiabatic Photooxidation of Benzene to Phenol: Orientation-Dependent Proton-Coupled Electron Transfer

artículo científico publicado en 2015

Mechanism of Olefin Hydrosilylation Catalyzed by RuCl2(CO)2(PPh3)2: A DFT Study†

Mechanism of olefin hydrosilylation catalyzed by [RuCl(NCCH3)5]+: A DFT study

Mechanism of olefin metathesis with catalysis by ruthenium carbene complexes: density functional studies on model systems

scientific article published on 01 September 2002

Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling

artículo científico publicado en 2015

Mechanism of the Pummerer Reaction: A Computational Study

artículo científico publicado en 2013

Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes

artículo científico publicado en 2018

Mechanistic Pathways for Oxidative Addition of Aryl Halides to Palladium(0) Complexes: A DFT Study

article

Metallocene-catalyzed C7-linkage in the hydrooligomerization of norbornene by sigma-bond metathesis: insight into the microstructure of polynorbornene

artículo científico publicado en 2004

Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2

artículo científico publicado en 2016

Millimeter-Wave Spectra,ab InitioCalculations, and Structures of Fluorophosphane and Chlorophosphane

Millimeter-Wave Spectroscopy, High-Resolution Infrared Spectrum, ab Initio Calculations, and Molecular Geometry of FPS

Millimeter-wave spectroscopy, high resolution infrared spectrum, ab initio calculations, and molecular geometry of FPO

Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

artículo científico publicado en 2015

Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).

artículo científico publicado en 2011

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

artículo científico publicado en 2002

Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase

article

Molecular dynamics study of taxadiene synthase catalysis

artículo científico publicado en 2018

Molecular structure of the fullerene C70 at 825°C:

Monomeric adenine decay dynamics influenced by the DNA environment

article

Multipole analysis of MNDO results

Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam).

artículo científico publicado en 2008

New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0

artículo científico publicado en 2005

New potential energy surfaces for the and states of CH

Nitrated Confined Imidodiphosphates Enable a Catalytic Asymmetric Oxa-Pictet-Spengler Reaction

artículo científico publicado en 2016

Non-Hermitian surface hopping

artículo científico publicado en 2017

Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile

article

Nonadiabatic Excited-State Dynamics with Machine Learning

artículo científico publicado en 2018

Nonadiabatic decay dynamics of 9H-guanine in aqueous solution

artículo científico publicado en 2012

Nonadiabatic dynamics of a truncated indigo model ⬇️

artículo científico publicado el 8 de agosto de 2012

Nonequilibrium H/D isotope effects from trajectory-based nonadiabatic dynamics

artículo científico publicado en 2013

Nonlinear transformation of anharmonic normal coordinate force constants

Nonradiative deexcitation dynamics of 9H-adenine: an OM2 surface hopping study

artículo científico publicado en 2008

Nucleus-Independent Chemical Shifts from Semiempirical Calculations

OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application

artículo científico publicado en 2008

On the Effect of Prevalent Carbazole Homocoupling Defects on the Photovoltaic Performance of PCDTBT:PC71BM Solar Cells

On the Effect of Varying Constraints in the Quantum Mechanics Only Modeling of Enzymatic Reactions: The Case of Acetylene Hydratase ⬇️

artículo científico publicado el 4 de abril de 2013

On the Reactivity of Tetrakis(trifluoromethyl)cyclopentadienone towards Carbon-Based Lewis Bases

artículo científico publicado en 2014

On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations

artículo científico publicado en 2011

On the importance of size-consistency corrections in semiempirical MNDOC calculations

On the origin of the stabilization of the zwitterionic resting state of cysteine proteases: a theoretical study

artículo científico publicado en 2008

On the use of quartic force fields in variational calculations

artículo científico publicado en 2013

One-point binding ligands for asymmetric gold catalysis: phosphoramidites with a TADDOL-related but acyclic backbone

artículo científico publicado en 2012

Origin of Inversion versus Retention in the Oxidative Addition of 3-Chloro-cyclopentene to Pd(0)Ln

article

Origin of Selectivity of Tsuji-Trost Allylic Alkylation of Lactones: Highly Ordered Transition States with Lithium-Containing Enolates

Orthogonalization corrections for semiempirical methods

Overtones of the Si−H Stretching−Bending Polyad in SiHD3: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities

Oxa- and thia-fullerenes (C59O, C59S): Closed or opened cages?

P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations

artículo científico publicado en 2010

PH3 revisited: Theoretical transition moments for the vibrational transitions below

article

Palladium Monophosphine Intermediates in Catalytic Cross-Coupling Reactions: A DFT Study

scholarly article by Lukas J. Goossen et al published January 2006 in Organometallics

Palladium-Catalyzed Allylic Substitution at Four-Membered-Ring Systems: Formation of η1-Allyl Complexes and Electrocyclic Ring Opening

article published in 2013

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Performance of semiempirical methods in fullerene chemistry: relative energies and nucleus-independent chemical shifts

Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests

Periodic decay in the photoisomerisation of p-aminoazobenzene

artículo científico publicado en 2013

Perspectives on Semiempirical Molecular Orbital Theory

Phenol- and Catechol-Based Ruthenium(II) Polypyridyl Complexes as Colorimetric Sensors for Fluoride Ions

scholarly article by D. Amilan Jose et al published July 2007 in Inorganic Chemistry

Photochemical dynamics of E-iPr-furylfulgide

article

Photochemical steps in the prebiotic synthesis of purine precursors from HCN.

artículo científico publicado en 2013

Photocycloaddition reaction of atropisomeric maleimides: mechanism and selectivity

article

Photodynamics of Schiff Base Salicylideneaniline: Trajectory Surface-Hopping Simulations

article by Lasse Spörkel et al published 23 May 2013 in Journal of Physical Chemistry A

Photoelektronenspektren und MNDO-Rechnungen für [n]Paracyclophane

Photoinduced Gold(I)-Gold(I) Chemical Bonding in Dicyanoaurate Oligomers

Photoinduced Intramolecular Charge Transfer in an Electronically Modified Flavin Derivative: Roseoflavin

Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective

article

Photoinduced nonadiabatic dynamics of 9H-guanine.

artículo científico publicado en 2009

Photoinduced nonadiabatic dynamics of pyrimidine nucleobases: on-the-fly surface-hopping study with semiempirical methods

artículo científico publicado en 2009

Photoionization Cross Sections: Differing Relative Band Intensities in He-I and He-II Photoelectron Spectra

scholarly article by Peter Dechant et al published April 1973 in Angewandte Chemie International Edition

Photoionization cross sections in the valence electron approximation. I. Linear molecules

Photoionization cross sections in the valence electron approximation. III. Nonlinear molecules (theory)

Photoionization cross sections in the valence electron approximation. Relative intensities in the HeI photoelectron spectra of linear molecules

Photoionization cross sections: He I and He II photoelectron spectra of saturated three-membered rings

Photoionization cross sections: He I- and He II-photoelectron spectra of homologous oxygen and sulphur compounds

Photoionization cross sections: Interpretation of band intensities in He I and He II photoelectron spectra

Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation

artículo científico publicado en 2016

Photophysics of flavin derivatives absorbing in the blue-green region: thioflavins as potential cofactors of photoswitches

artículo científico publicado en 2014

Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersystem crossing

artículo científico publicado en 2009

Photophysics of structurally modified flavin derivatives in the blue-light photoreceptor YtvA: a combined experimental and theoretical study

artículo científico publicado en 2013

Photoswitching of salicylidene methylamine: a theoretical photodynamics study

artículo científico publicado en 2014

Polarons in Narrow Band Gap Polymers Probed over the Entire Infrared Range: A Joint Experimental and Theoretical Investigation

artículo científico publicado en 2016

Polycationic ligands in gold catalysis: synthesis and applications of extremely π-acidic catalysts

artículo científico publicado en 2013

Possible mechanism for the formation of oxiranes in reactions of singlet molecular oxygen with olefins

scientific article published in 1975

Potential energy surface of HDO up to 25,000 cm-1.

artículo científico publicado en 2008

Potential-energy surface for the electronic ground state of NH3 up to 20000cm−1 above equilibrium

article by Sergei N Yurchenko et al published October 2005 in Journal of Chemical Physics

Preparation of [5,6]- and [6,6]-oxahomofullerene derivatives and their interconversion by Lewis acid assisted reactions of fullerene mixed peroxides

artículo científico publicado en 2005

Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical study

artículo científico publicado en 2005

Probing the influence of anomeric effects on the lithium ion affinity in 1,3-diaza systems: a computational study

artículo científico publicado en 2010

Properties of Fullerene[50] andD5hDecachlorofullerene[50]: A Computational Study

scientific article published in 2004

QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians

artículo científico publicado en 2007

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling:  Application to an Enzymatic Reaction

artículo científico publicado en 2006

QM/MM Methods for Biological Systems

article

QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution

article

QM/MM Studies on the Photoisomerization Dynamics of Azobenzene Chromophore Tethered to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role.

artículo científico publicado en 2018

QM/MM Study of the Product−Enzyme Complex in P450camCatalysis

QM/MM calculation of solvent effects on absorption spectra of guanine.

artículo científico publicado en 2010

QM/MM methods for biomolecular systems

scientific article published on January 2009

QM/MM studies of enzymes

artículo científico publicado en 2007

QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed

artículo científico publicado en 2010

QM/MM studies of xanthine oxidase: variations of cofactor, substrate, and active-site Glu802.

artículo científico publicado en 2010

QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam

artículo científico publicado en 2006

QM/MM study of the absorption spectra of DsRed.M1 chromophores

artículo científico publicado en 2010

QM/MM study of the monomeric red fluorescent protein DsRed.M1.

artículo científico publicado en 2009

QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450cam.

artículo científico publicado en 2009

QM/MM study of the taxadiene synthase mechanism

artículo científico publicado en 2019

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

article

Qualitative interpretation of photoelectron angular distributions for linear molecules

Quantum Mechanical/Molecular Mechanical Study on the Mechanism of the Enzymatic Baeyer–Villiger Reaction

scientific article published in 2012

Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B

scholarly article by Andrés M. Escorcia et al published 30 November 2016 in ACS Catalysis

Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor

artículo científico publicado en 2017

Quantum and Molecular Mechanical Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome P450cam and Its Mutant D251N

Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism

artículo científico publicado en 2004

Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer-Villiger reaction of 4-hydroxycyclohexanone

artículo científico publicado en 2013

Quantum mechanics/molecular mechanics calculation of the Raman spectra of the phycocyanobilin chromophore in alpha-C-phycocyanin

artículo científico publicado en 2007

Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation

scholarly article by Iakov Polyak et al published 14 August 2013 in Journal of Chemical Physics

Quantum mechanics/molecular mechanics study of oxygen binding in hemocyanin

artículo científico publicado en 2014

Quantum refinement of protein structures: implementation and application to the red fluorescent protein DsRed.M1.

artículo científico publicado en 2010

Quantum-chemical study of C78 fullerene isomers

article

Quantum-chemical study of C84 fulleren isomers

article by Dirk Bakowies et al published December 1992 in Chemical Physics Letters

Radical Impurity Mechanisms for Helium Incorporation into Buckminsterfullerene

scholarly article by Serguei Patchkovskii & Walter Thiel published 24 March 1997 in Helvetica Chimica Acta

Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations

Reactivity of metal catalysts in glucose-fructose conversion

artículo científico publicado en 2014

Reactivity of the convex and concave surfaces of single-walled carbon nanotubes (SWCNTs) towards addition reactions: dependence on the carbon-atom pyramidalization

artículo científico publicado en 2003

Reductive Elimination of C6F5–C6F5 from Pd(II) Complexes: Influence of α-Dicationic Chelating Phosphines

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

artículo científico publicado en 2010

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: a combined QM/MM study

artículo científico publicado en 2009

Retaining Glycosyltransferase Mechanism Studied by QM/MM Methods: Lipopolysaccharyl-α-1,4-galactosyltransferase C Transfers α-Galactose via an Oxocarbenium Ion-like Transition State

artículo científico publicado en 2012

Ring-closing olefin metathesis on ruthenium carbene complexes: model DFT study of stereochemistry

artículo científico publicado en 2005

Role of Two Alternate Water Networks in Compound I Formation in P450eryF

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

Rotation spectrum and infrared fundamental bands of ¹²³SbD₃. Determination of molecular geometry and ab initio calculations of spectroscopic parameters

Rotation-vibration energy level cluster formation in three- and four-atomic molecules

article

Rotational energy cluster formation in XY3 molecules: Excited vibrational states of BiH3 and SbH3

article

Rotation–Vibration Motion of Pyramidal XY3 Molecules Described in the Eckart Frame: The Calculation of Intensities with Application to NH3

article

Rotation–vibration energy cluster formation in XH2D and XHD2 molecules (X=Bi, P, and Sb)

article

Rotation–vibration energy level clustering in the ground electronic state of PH2

article

Rotation–vibration motion of pyramidal XY3molecules described in the Eckart frame: Theory and application to NH3

article

Ruthenium based catalysts for olefin hydrosilylation: dichloro(p-cymene)ruthenium and related complexes.

artículo científico publicado en 2009

Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications.

artículo científico publicado en 2017

Semiempirical NDDO calculations with STO-3G and 4-31G basis sets

Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform

artículo científico publicado en 2012

Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections

artículo científico publicado en 2019

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States

artículo científico publicado en 2016

Semiempirical calculations of molecular vibrational frequencies: The MNDO method

article

Semiempirical methods: current status and perspectives

Semiempirical quantum-chemical methods

article by Walter Thiel published 19 July 2013 in Wiley Interdisciplinary Reviews: Computational Molecular Science

Semiempirical quantum-chemical methods in computational chemistry

article

Shape resonances in photoionization: Correlation with STO-3G MO results

Shape resonances in the valence-shell photoionization of cyanogen

Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: a critical theoretical study

artículo científico publicado en 2004

Silaethene H2CSiH2: Millimeter Wave Spectrum and Ab Initio Calculations

Singlet excited-state intramolecular proton tranfer in 2-(2t'-hydroxyphenyl) benzoxazole: spectroscopy at low temperatures, femtosecond transient absorption, and MNDO calculations

Site epimerization in ansa-zirconocene polymerization catalysts

Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation

artículo científico publicado en 2005

Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution

artículo científico publicado en 2005

Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model

artículo científico publicado en 2012

Solvent influence on cellulose 1,4-β-glycosidic bond cleavage: a molecular dynamics and metadynamics study

artículo científico publicado en 2015

Solvent water interactions within the active site of the membrane type I matrix metalloproteinase

artículo científico publicado en 2017

Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study

Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models

artículo científico publicado en 2013

Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study

artículo científico publicado en 2015

Spherical Sila- and Germa-Homoaromaticity

scientific article published in 2003

Spiroaminals - Crystal Structure and Computational Investigation of Conformational Preferences and Tautomerization Reactions

Squaric acid difluoride

Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes

artículo científico publicado en 2016

Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes

artículo científico publicado en 2016

Stabilization of a two-coordinate [GeCl]+ cation by simultaneous σ and π donation from a monodentate carbodiphosphorane

artículo científico publicado en 2013

Stark effect in X2Y4 molecules: Application to ethylene

State‐selectivity of excited‐state intramolecular proton transfer in a ‘‘double’’ benzoxazole: Jet spectroscopy and semiempirical calculations

Steering the Surprisingly Modular π-Acceptor Properties of N-Heterocyclic Carbenes: Implications for Gold Catalysis

Structure and bonding in neutral and cationic 14-electron gold alkyne pi complexes.

artículo científico publicado en 2009

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels.

artículo científico publicado en 2017

Structures and Stabilities of Endo- and Exohedral Dodecahedrane Complexes (X@C20H20and XC20H20, X = H+, H, N, P, C-, Si-, O+, S+)

Structures and magnetic properties of mono-doped fullerenes C59X n and C59X(6−n)− (X=B−, N+, P+, As+, Si): isoelectronic analogues of C60 and C60 6−

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 †

Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation

article

Study on the optical and magnetic properties of C48N12azafullerene isomers

Substrate Orientation in 4-Oxalocrotonate Tautomerase and Its Effect on QM/MM Energy Profiles

Sulfur(IV)-mediated transformations: from ylide transfer to metal-free arylation of carbonyl compounds.

artículo científico publicado en 2013

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

artículo científico publicado en 2001

Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

artículo científico publicado en 2011

Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory

Syntheses, Molecular Structures, and Vibrational Spectra of Chloropentacarbonylrhodium(III) and -iridium(III) Undecafluorodiantimonate(V), [Rh(CO)5Cl][Sb2F11]2and [Ir(CO)5Cl][Sb2F11]2: An Experimental and Density Functional Study

article

Synthesis and Coordination Properties of Nitrogen(I)-Based Ligands

scholarly article by Hans Bruns et al published 13 April 2010 in Angewandte Chemie International Edition

Synthesis and structure of carbene-stabilized N-centered cations [L2N]+, [L2NR]2+, [LNR3]2+ , and [L3N]3+.

artículo científico publicado en 2013

Synthesis, Structure, and Reactivity of Carbene-Stabilized Phosphorus(III)-Centered Trications [L3P]3+

scientific article published in 2011

Synthesis, Structure, and Reactivity of a Dihydrido Borenium Cation

article published in 2011

Synthesis, characterization, thermal and computational studies of novel tetra-azido esters as energetic plasticizers

Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor

artículo científico publicado en 2006

TD-DFT and DFT/MRCI study of electronic excitations in Violaxanthin and Zeaxanthin

Tests of a density functional with Laplacian terms: activation barriers and bond-stretching energies

The Activation of Carboxylic Acids via Self-Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation.

artículo científico publicado en 2016

The Anharmonic Force Fields of Arsine, Stibine, and Bismutine

article published in 1995

The C4H4CO potential surface. Reactions involving bicyclo[2.1.0]pentenone

The Dianion 1,2,3,4-Tetraphenylcyclobutadienediide

scholarly article by Gernot Boche et al published February 1982 in Angewandte Chemie International Edition

The Dianion 1,2-Diphenylbenzocyclobutadienediide

scholarly article by Gernot Boche et al published February 1982 in Angewandte Chemie International Edition

The MNDOC method, a correlated version of the MNDO model

article

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

The Organocatalytic Approach to Enantiopure 2H- and 3H-Pyrroles: Inhibitors of the Hedgehog Signaling Pathway

scholarly article by Lisa Kötzner et al published 30 May 2016 in Angewandte Chemie International Edition

The Resting State of P450cam: A QM/MM Study

The Si–H stretching–bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces

article published in 2001

The anharmonic force fields of HOF and F2O

The anharmonic force fields of PH3, PHF2, PF3, PH5, and H3PO

The anharmonic force fields of silyl fluoride and silyl chloride

The central role of Gln63 for the hydrogen bonding network and UV-visible spectrum of the AppA BLUF domain

artículo científico publicado en 2012

The cinchona primary amine-catalyzed asymmetric epoxidation and hydroperoxidation of α,β-unsaturated carbonyl compounds with hydrogen peroxide

artículo científico publicado en 2013

The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study

artículo científico publicado en 2006

The electronic nature of the 1,4-β-glycosidic bond and its chemical environment: DFT insights into cellulose chemistry

artículo científico publicado en 2013

The electronic structure of iron corroles: a combined experimental and quantum chemical study

artículo científico publicado en 2008

The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations

artículo científico publicado en 2002

The equilibrium structure of silene H2C=SiH2 from millimeter wave spectra and from ab initio calculations

The harmonic force fields of dimethyl zinc, cadmium and mercury: A joint theoretical and experimental study

The mechanism of the oxidative addition of aryl halides to Pd-catalysts: a DFT investigation

article

The most stable CNDO/2 water dimer

The oxyheme complexes of P450cam: A QM/MM study

article published in 2009

The palladium-catalyzed cross-coupling reaction of carboxylic anhydrides with arylboronic acids: a DFT study

artículo científico publicado en 2005

The performance of the semi-empirical AM1 method on small and nanometre-sized N2O clusters

The reactive excited state of naphthvalene and its photochemistry: a qualitative and quantitative theoretical investigation

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

artículo científico publicado en 2003

The transfer Hamiltonian: a tool for large scale simulations with quantum mechanical forces

The v4=1 and v4=2 rovibrational levels of PF3 revisited: New solutions for old topics

The vibrational frequencies of difluoroethyne

article

The vibrational overtones of SiH4 isotopomers: experimental wavenumbers, assignment, ab initio dipole moment surfaces and intensities

article

The vibrational spectra of the monohalogenated cyclopropanes: Ab initio calculations and an experimental study of fluorocyclopropane

Theoretical Chemistry—Quo Vadis? ⬇️

artículo científico publicado el 26 de septiembre de 2011

Theoretical Quantitative Spectroscopy: Computer Simulation of Molecular Spectra

Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules

article

Theoretical Studies on the Substitution Patterns in Heterofullerenes C70-xNxand C70-xBx(x= 2−10)

Theoretical Study on the Mechanism of the Oxygen Activation Process in Cysteine Dioxygenase Enzymes

artículo científico publicado en 2011

Theoretical analysis of photoelectron angular distributions in hydrogen chloride

Theoretical analysis of photoelectron angular distributions of linear molecules

Theoretical evidence for stereoselective lithiations of 2-alkoxy-1,1-diiodo-1-alkenes An ab initio study

article published in 1997

Theoretical evidence for the formation of rotational energy level clusters in the vibrational ground state of PH3.

artículo científico publicado en 2005

Theoretical infrared spectra of large carbon clusters

Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues

Theoretical investigation on the mechanism of iron catalyzed cross coupling reactions via ferrate intermediates

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

artículo científico publicado en 2005

Theoretical rotation-torsion energies of HSOH

artículo científico publicado en 2008

Theoretical rotation-vibration spectrum of thioformaldehyde

artículo científico publicado en 2013

Theoretical rotation–torsion spectra of HSOH

article

Theoretical studies on the reactivity of molybdenum enzymes

scholarly article by Sebastian Metz & Walter Thiel published May 2011 in Coordination Chemistry Reviews

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

artículo científico publicado en 2004

Theoretical study of buckminsterfullerene derivatives C60Xn (X=H, F; n=2, 36, 60)

Theoretical study of stable silylenes and germylenes

Theoretical study of the harmonic and anharmonic force fields of phosphorus pentafluoride

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]

article

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)

article

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

Thermal and solvent effects on NMR indirect spin-spin coupling constants of a prototypical Chagas disease drug.

artículo científico publicado en 2011

Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode

Thermochemistry of the fluoroformyloxyl radical: a computational study based on coupled cluster theory

artículo científico publicado en 2006

Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers

Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers

Torands Revisited: Metal Sequestration and Self-Assembly of Cyclo-2,9-tris-1,10-phenanthroline Hexaaza Macrocycles

artículo científico publicado en 2015

Total Synthesis, Stereochemical Revision, and Biological Reassessment of Mandelalide A: Chemical Mimicry of Intrafamily Relationships

artículo científico publicado en 2015

Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory

artículo científico publicado en 2018

Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

artículo científico publicado en 2008

Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters

artículo científico publicado en 2005

Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study

article

Tris(Methylquecksilber)amin und verwandte Verbindungen

article published in 1971

Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450.

artículo científico publicado en 2005

Understanding rhodopsin mutations linked to the retinitis pigmentosa disease: a QM/MM and DFT/MRCI study.

artículo científico publicado en 2012

Understanding the enzymatic activity of 4-oxalocrotonate tautomerase and its mutant analogues: a computational study

artículo científico publicado en 2006

Unusual temperature effects in propene polymerization using stereorigid zirconocene catalysts

artículo científico publicado en 2005

Unveiling photodeactivation pathways for a new iridium(III) cyclometalated complex.

artículo científico publicado en 2013

Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics

artículo científico publicado en 2016

Using automatic differentiation to compute derivatives for a quantum-chemical computer program

Vibrational energies for NH3 based on high level ab initio potential energy surfaces

article

Vibrational energies of PH3 calculated variationally at the complete basis set limit

article

Vibrational relaxation as the driving force for wavelength conversion in the peridinin-chlorophyll a-protein

artículo científico publicado en 2015

Vibrational spectrum of BiH3: Six-dimensional variational calculations on high-level ab initio potential energy surfaces

article

Vibrational transition moments of CH4 from first principles

article

Water as biocatalyst in cytochrome P450

artículo científico publicado en 2011

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

article

Why Are BINOL-Based Monophosphites Such Efficient Ligands in Rh-Catalyzed Asymmetric Olefin Hydrogenation?

artículo científico publicado en 2005

Why is the oxidation state of iron crucial for the activity of heme-dependent aldoxime dehydratase? A QM/MM study

artículo científico publicado en 2012

pB(2) intermediate of the photoactive yellow protein: structure and excitation energies

artículo científico publicado en 2011

α-Cationic Arsines: Synthesis, Structure, Reactivity, and Applications

artículo científico publicado en 2016

α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes

artículo científico publicado en 2017

α-Radical Phosphines: Synthesis, Structure, and Reactivity

artículo científico publicado en 2017

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