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Lista de obras de Piotr Piecuch

A General Reaction Path Dual-Level Direct Dynamics Calculation of the Reaction of Hydroxyl Radical with Dimethyl Sulfide

artículo científico publicado en 2000

A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects

artículo científico publicado en 2008

A comparison of single-reference coupled-cluster and multi-reference configuration interaction methods for representative cuts of the potential energy surface

A comparison of the renormalized and active-space coupled-cluster methods: Potential energy curves of BH and F2

article by Karol Kowalski & Piotr Piecuch published August 2001 in Chemical Physics Letters

A state‐selective multireference coupled‐cluster theory employing the single‐reference formalism

article by Piotr Piecuch et al published August 1993 in Journal of Chemical Physics

Ab initio coupled cluster calculations for nuclei using methods of quantum chemistry

artículo científico publicado en 2005

Ab initiocoupled-cluster and configuration interaction calculations forO16using theVUCOMinteraction

artículo científico publicado en 2009

Ab initiocoupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

artículo científico publicado en 2015

Ab-Initio Coupled-Cluster Study of O 16

artículo científico publicado en 2005

Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations

artículo científico publicado en 2019

Active-space coupled-cluster methods

artículo científico publicado en 2010

Active-space coupled-cluster study of electronic states of Be3.

artículo científico publicado en 2005

Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt

artículo científico publicado en 2005

Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals

artículo científico publicado en 2007

Aerobic Oxidation of Methanol to Formic Acid on Au8–: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations

artículo científico publicado en 2013

Application of Hilbert-space coupled-cluster theory to simple (H2)2model systems. II. Nonplanar models

artículo científico publicado en 1994

Application of Hilbert-space coupled-cluster theory to simple (H2)2model systems: Planar models

artículo científico publicado en 1993

Application of renormalized coupled-cluster methods to potential function of water

Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer

artículo científico publicado en 2017

Application of the coupled-cluster CC(P;Q) approaches to the magnesium dimer

artículo científico publicado en 2019

Approximate account of connected quadruply excited clusters in single-reference coupled-cluster theory via cluster analysis of the projected unrestricted Hartree-Fock wave function

artículo científico publicado en 1996

Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods

artículo científico publicado en 2005

Balancing dynamic and nondynamic correlation for diradical and aromatic transition states: a renormalized coupled-cluster study of the cope rearrangement of 1,5-hexadiene

artículo científico publicado en 2005

Behavior of coupled cluster energy in the strongly correlated limit of the cyclic polyene model. Comparison with the exact results

artículo científico publicado en 1992

Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies

artículo científico publicado en 2015

Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system

artículo científico publicado en 2008

Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods

artículo científico publicado en 2012

Bound and quasibound states of the Na⋯FH van der Waals molecule

artículo científico publicado en 2000

Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method

artículo científico publicado en 2008

Breaking bonds with the left eigenstate completely renormalized coupled-cluster method

artículo científico publicado en 2007

Breaking bonds with the state‐selective multireference coupled‐cluster method employing the single‐reference formalism

artículo científico publicado en 1995

Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei

artículo científico publicado en 2005

Can a single-reference approach provide a balanced description of ground and excited states? A comparison of the completely renormalized equation-of-motion coupled-cluster method with multireference quasidegenerate perturbation theory near a conical

artículo científico publicado en 2005

Can ordinary single-reference coupled-cluster methods describe potential energy surfaces with nearly spectroscopic accuracy? The renormalized coupled-cluster study of the vibrational spectrum of HF

artículo científico publicado en 2001

Cartesian-Spherical Transformation Formalism and the Theoretical Insight into Many-Body Long-Range Forces of the Electrostatic Origin in Multimolecular Systems

artículo científico publicado en 1987

Center-of-mass problem in truncated configuration interaction and coupled-cluster calculations

artículo científico publicado en 2009

Combined coupled-cluster and many-body perturbation theories

artículo científico publicado en 2004

Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations

artículo científico publicado en 2017

Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states

artículo científico publicado en 2012

Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions

artículo científico publicado en 2018

Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au₃⁻.

artículo científico publicado en 2014

Communication: Determining the lowest-energy isomer of Au8: 2D, or not 2D

artículo científico publicado en 2013

Communication: existence of the doubly excited state that mediates the photoionization of azulene

artículo científico publicado en 2013

Comparison of low-order multireference many-body perturbation theories

artículo científico publicado en 2005

Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene

artículo científico publicado en 2010

Complete set of solutions of multireference coupled-cluster equations: The state-universal formalism

artículo científico publicado en 2000

Computational Investigation of the Conrotatory and Disrotatory Isomerization Channels of Bicyclo[1.1.0]butane to Buta-1,3-diene: A Completely Renormalized Coupled-Cluster Study

artículo científico publicado en 2007

Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions

artículo científico publicado en 2017

Coupled cluster approaches with an approximate account of triexcitations and the optimized inner projection technique

artículo científico publicado en 1990

Coupled cluster calculations of ground and excited states of nuclei

artículo científico publicado en 2004

Coupled quasidiabatic potential energy surfaces for LiFH

Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei

artículo científico publicado en 2007

Coupled-Cluster approaches with an approximate account of triply and quadruply excited clusters: Implementation of the orthogonally spin-adaptedCCD +ST(CCD),CCSD +T(CCSD), andACPQ +ST(ACPQ) formalisms

artículo científico publicado en 1995

Coupled-cluster and configuration-interaction calculations for odd-A heavy nuclei

artículo científico publicado en 2008

Coupled-cluster approaches with an approximate account of triexcitations and the optimized-inner-projection technique. II. Coupled-cluster results for cyclic-polyene model systems

artículo científico publicado en 1990

Coupled-cluster approaches with an approximate account of triexcitations and the optimized-inner-projection technique. III. Lower bounds to the ground-state correlation energy of cyclic-polyene model systems

artículo científico publicado en 1990

Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry

artículo científico publicado en 2005

Coupled-cluster calculations for valence systems aroundO16

artículo científico publicado en 2006

Coupled-cluster interpretation of the photoelectron spectrum of Ag3 (.).

artículo científico publicado en 2016

Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches

artículo científico publicado en 1999

Coupled-cluster methods with internal and semi-internal triply excited clusters: Vibrational spectrum of the HF molecule

artículo científico publicado en 1999

Coupled-cluster theory for three-body Hamiltonians

scholarly article

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

artículo científico publicado en 2015

Detailed chemical kinetic modeling of JP-10 (exo-tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps

artículo científico publicado en 2012

Diffusion of Atomic Oxygen on the Si(100) Surface

artículo científico publicado en 2010

Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices

artículo científico publicado en 2014

Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle-2-hole and 4-hole-2-particle excitations and their active-space extensions

artículo científico publicado en 2013

Dual Fluorescence of Octatetraene Hints at a Novel Type of Singlet-to-Singlet Thermally Activated Delayed Fluorescence Process

artículo científico publicado en 2022

Dynamics of harpooning studied by transition state spectroscopy Na···FH

artículo científico publicado en 1997

Dynamics of harpooning studied by transition state spectroscopy. II. Li⋅⋅FH

artículo científico publicado en 2000

Economical Doubly Electron-Attached Equation-of-Motion Coupled-Cluster Methods with an Active-Space Treatment of Three-Particle-One-Hole and Four-Particle-Two-Hole Excitations

artículo científico publicado en 2017

Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches

artículo científico publicado en 2002

Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods

artículo científico publicado en 2006

Electron correlation in one dimension: Coupled cluster approaches to cyclic polyene ?-electron models

artículo científico publicado en 1992

Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

artículo científico publicado en 2013

Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies

artículo científico publicado en 2011

Erratum: “Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study” [J. Chem. Phys. 115, 7945 (2001)]

scholarly article published in Journal of Chemical Physics

Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu⁺-promoted catalysis

artículo científico publicado en 2013

Exactness of Two-Body Cluster Expansions in Many-Body Quantum Theory

artículo científico publicado en 2003

Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results

artículo científico publicado en 2001

Experimental and theoretical UV characterizations of acetylacetone and its isomers

artículo científico publicado en 2006

Extension of Coupled Cluster Methodology to Open Shells: State Universal Approach

artículo científico publicado en 1992

Extension of coupled-cluster theory with a noniterative treatment of connected triply excited clusters to three-body Hamiltonians

artículo científico publicado en 2013

Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules

artículo científico publicado en 2005

Extension of the active-space equation-of-motion coupled-cluster methods to radical systems: The EA-EOMCCSDt and IP-EOMCCSDt approaches

artículo científico publicado en 2006

Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism

artículo científico publicado en 2001

Extension of the method of moments of coupled-cluster equations to excited states: The triples and quadruples corrections to the equation-of-motion coupled-cluster singles and doubles energies

artículo científico publicado en 2002

Extension of the renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed hamiltonian to open-shell systems: a benchmark study

artículo científico publicado en 2007

Extensive generalization of renormalized coupled-cluster methods

artículo científico publicado en 2005

Extrapolating potential energy surfaces by scaling electron correlation at a single geometry

Extrapolating potential energy surfaces by scaling electron correlation: isomerization of bicyclobutane to butadiene

artículo científico publicado en 2008

Femtosecond real-time probing of reactions MMXVII: The predissociation of sodium iodide in the A 0+ state

artículo científico publicado en 2017

Geometries and adiabatic excitation energies of the low-lying valence states of CNC, C2N, N3and NCO studied with the electron-attached and ionized equation-of-motion coupled-cluster methodologies

artículo científico publicado en 2011

Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7

Higher‐order interaction energies for a system ofNarbitrary molecules in the light of spherical tensor theory

artículo científico publicado en 1986

Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles†

artículo científico publicado en 2010

Improved computational strategy for the state‐selective coupled‐cluster theory with semi‐internal triexcited clusters: Potential energy surface of the HF molecule

In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories

artículo científico publicado en 2000

Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths

artículo científico publicado en 2012

Infrared absorption line strengths of the Na⋯FH van der Waals molecule

Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster Approaches.

artículo científico publicado en 2017

Intriguing accuracies of the exponential wave function expansions exploiting finite two-body correlation operators in calculations for many-electron systems

artículo científico publicado en 2006

Invariance properties of the multipole expansion

artículo científico publicado en 1982

Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction?

artículo científico publicado en 2021

Is the mechanism of the [2+2] cycloaddition of cyclopentyne to ethylene concerted or biradical? A completely renormalized coupled cluster study

artículo científico publicado en 2006

Isoenergetic two-photon excitation enhances solvent-to-solute excited-state proton transfer

artículo científico publicado en 2020

Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

artículo científico publicado en 2009

Lifetimes and dissociation pathways of the quasi-bound states of the Na⋯FH van der Waals molecule

artículo científico publicado en 2000

Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled-Cluster Methods

artículo científico publicado en 2009

Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Methods

artículo científico publicado en 2009

Local correlation calculations using standard and renormalized coupled-cluster approaches

artículo científico publicado en 2009

Low-lying valence excited states of CNC, C2N, N3, and NCO studied using the electron-attached and ionized symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methodologies

artículo científico publicado en 2009

MAPLE symbolic computation of the long-range many-body intermolecular potentials: Three-body induction forces between two atoms and a linear molecule

artículo científico publicado en 1993

Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Benchmark Calculations for Singlet-Triplet Gaps in Biradical Systems

artículo científico publicado en 2012

Method of Moments of Coupled Cluster Equations Employing Multi-Reference Perturbation Theory Wavefunctions: General Formalism, Diagrammatic Formulation, Implementation, and Benchmark Studies

Method of Moments of Coupled-Cluster Equations: A New Theoretical Framework for Designing "Black-Box" Approaches for Molecular Potential Energy Surfaces

artículo científico publicado en 2002

Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions

artículo científico publicado en 2002

Method of moments approach and coupled cluster theory

artículo científico publicado en 1991

Method of moments of coupled-cluster equations: The quasivariational and quadratic approximations

artículo científico publicado en 2003

Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states

artículo científico publicado en 2004

Molecular quadrupole moment function of ammonia

artículo científico publicado en 1996

Molecular quadrupole moment functions of HF and N2. I.Abinitiolinear‐response coupled‐cluster results

artículo científico publicado en 1996

Molecular quadrupole moment functions of HF and N2. II. Rovibrational effects

artículo científico publicado en 1996

Multilevel extension of the cluster-in-molecule local correlation methodology: merging coupled-cluster and Møller-Plesset perturbation theories

artículo científico publicado en 2010

NONITERATIVE COUPLED-CLUSTER METHODS FOR EXCITED ELECTRONIC STATES

New Alternatives for Accurate Electronic Structure Calculations of Potential Energy Surfaces Involving Bond Breaking

artículo científico publicado en 2007

New Alternatives for Electronic Structure Calculations: Renormalized, Extended, and Generalized Coupled-Cluster Theories

artículo científico publicado en 2003

New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states

artículo científico publicado en 2004

New type of noniterative energy corrections for excited electronic states: Extension of the method of moments of coupled-cluster equations to the equation-of-motion coupled-cluster formalism

artículo científico publicado en 2001

Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions

artículo científico publicado en 2006

Note on the multipole expansion in the spherical tensor form

artículo científico publicado en 1985

Nuclear Structure Calculations with Coupled Cluster Methods from Quantum Chemistry

artículo científico publicado en 2005

On the addition theorems for solid spherical harmonics

artículo científico publicado en 1986

On the significance of quadruply excited clusters in coupled-cluster calculations for the low-lying states of BN and C 2

artículo científico publicado en 2008

On the solution of coupled-cluster equations in the fully correlated limit of cyclic polyene model

artículo científico publicado en 1991

Optimization of the Reax force field for the lithium-oxygen system using a high fidelity charge model

artículo científico publicado en 2020

Orthogonally spin-adapted coupled-cluster equations involving singly and doubly excited clusters. Comparison of different procedures for spin-adaptation

artículo científico publicado en 1989

Orthogonally spin-adapted multi-reference Hilbert space coupled-cluster formalism: diagrammatic formulation

Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of higher‐order static properties

artículo científico publicado en 1996

Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of static properties

artículo científico publicado en 1995

Orthogonally spin‐adapted state‐universal coupled‐cluster formalism: Implementation of the complete two‐reference theory including cubic and quartic coupling terms

artículo científico publicado en 1994

Parallelization of a legacy research program using OpenMP

artículo científico publicado en 2000

Parallelization of multi-reference coupled-cluster method

artículo científico publicado en 2000

Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water

artículo científico publicado en 2014

Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study

Potential energy surfaces of NaFH

article

Preface

artículo científico publicado en 2010

Property Evaluation Using the Two-Reference State-Universal Coupled-Cluster Method

artículo científico publicado en 1995

Proton Abstraction Mediates Interactions between the Super Photobase FR0-SB and Surrounding Alcohol Solvent

artículo científico publicado en 2019

Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found

scientific article published on 03 April 2020

Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches

artículo científico publicado en 2002

Recent developments in the general atomic and molecular electronic structure system

scientific article published on 01 April 2020

Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond

artículo científico publicado en 2000

Renormalized Coupled-Cluster Calculations of Reactive Potential Energy Surfaces: The BeFH System†

artículo científico publicado en 2004

Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system

artículo científico publicado en 2002

Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian

artículo científico publicado en 2005

Renormalized coupled-cluster methods: Theoretical foundations and application to the potential function of water

artículo científico publicado en 2007

Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results

artículo científico publicado en 2011

Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals

artículo científico publicado en 2006

Solving the single‐reference coupled‐cluster equations involving highly excited clusters in quasidegenerate situations

artículo científico publicado en 1994

Spherical tensor theory of long-range interactions between two molecules

artículo científico publicado en 1984

Spherical tensor theory of long-range interactions in a system ofNarbitrary molecules including quantum-mechanical many-body effects

Spherical tensor theory of long-range interactions in a system ofNarbitrary molecules including quantum-mechanical many-body effects

artículo científico publicado en 1989

Spherical tensor theory of long-range interactions in a system ofNarbitrary molecules including quantum-mechanical many-body effects

artículo científico publicado en 1986

Spherical tensor theory of long-range interactions in a system ofNarbitrary molecules including quantum-mechanical many-body effects

artículo científico publicado en 1986

State‐selective multireference coupled‐cluster theory employing the single‐reference formalism: Implementation and application to the H8 model system

artículo científico publicado en 1994

State‐selective multireference coupled‐cluster theory: In pursuit of property calculation

artículo científico publicado en 1996

State‐selective multi‐reference coupled‐cluster theory employing the single‐reference formalism: Application to an excited state of H8

artículo científico publicado en 1995

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

Supplement to spherical tensor theory of long-range interactions between two molecules

artículo científico publicado en 1985

Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions

artículo científico publicado en 2012

Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data.

artículo científico publicado en 2017

The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations

artículo científico publicado en 2012

The Electronic Structure and Vibrational Spectrum oftrans-HNOO†

artículo científico publicado en 2004

The Ground State Electronic Energy of Benzene

artículo científico publicado en 2020

The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances

artículo científico publicado en 2002

The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods

artículo científico publicado en 2006

The X1Sigmag+, B1Deltag, and B' 1Sigmag+ states of C2: a comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks.

artículo científico publicado en 2005

The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt

The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach

artículo científico publicado en 2000

The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches

The non-additivity of long-range interactions in second-order perturbation theory in the light of spherical tensor formalism

artículo científico publicado en 1984

The nonadditive interactions in the Ar2HF and Ar2HCl clusters: An ab initio study

artículo científico publicado en 1993

The photoabsorption spectrum of Na⋯FH van der Waals molecule: Comparison of theory and experiment for a harpooning reaction studied by transition state spectroscopy

article

The state-selective coupled cluster method for quasi-degenerate electronic states

artículo científico publicado en 1998

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2Models

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2Models

article

Theoretical Models on the Cu2O2Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues

Theoretical Models on the Cu2O2Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues

article

Theoretical studies of lithium bonding in lithium chloride/aliphatic amine complexes

artículo científico publicado en 1985

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

article

Towards Classification and Analytical Description of Molecular Interactions Including Quantum-Mechanical Many-Body Effects

artículo científico publicado en 1988

Vibrational dependence of the dipole moment and radiative transition probabilities in the X1Sigma + state of HF: a linear-response coupled-cluster study

artículo científico publicado en 1998

Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?

artículo científico publicado en 2005

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