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Accurate Nonlinear Optical Properties of Solvated para-Nitroaniline Predicted by an Electrostatic Discrete Local Field Approach

The journal of physical chemistry. B, 2020-11, Vol.124 (45), p.10195-10209

2020

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DFT Modeling of Polyethylene Chains Cross-linked by Selected ns1 and ns2 Metal Atoms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09, Vol.128 (36), p.7634

2024

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Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4

International journal of quantum chemistry, 2023-12, Vol.123 (24)

2023

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Software News and Update MOLCAS 7: The Next Generation

Journal of computational chemistry, 2010, Vol.31 (1), p.224-247

2010

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A three-ions model of electrodiffusion kinetics in a nanochannel

Chemical physics letters, 2016-10, Vol.663, p.33-39

2016

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Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

Chemphyschem, 2009-01, Vol.10 (1), p.282-289

2009

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Electrodiffusion Kinetics of Ionic Transport in a Simple Membrane Channel

The journal of physical chemistry. B, 2013-11, Vol.117 (46), p.14283-14293

2013

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Atmospheric Reactivity of CH2ICl with OH Radicals: High-Level OVOS CCSD(T) Calculations for the X‑Abstraction Pathways (X = H, Cl, or I)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-01, Vol.117 (4), p.771-782

2013

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Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

Journal of chemical theory and computation, 2012-06, Vol.8 (6), p.1921-1928

2012

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Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy

The Journal of chemical physics, 2017-03, Vol.146 (10), p.104304-104304

2017

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Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

Chemphyschem, 2008-08, Vol.9 (11), p.1636-1644

2008

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Off‐center Gaussian functions: Applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions

International journal of quantum chemistry, 2018-07, Vol.118 (14), p.n/a

2018

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Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters

Molecular physics, 2018-05, Vol.116 (10), p.1259

2018

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Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

Journal of chemical theory and computation, 2013-12, Vol.9 (12), p.5296-5304

2013

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Electron Affinities of Uracil: Microsolvation Effects and Polarizable Continuum Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (9), p.2343-2351

2012

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Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be3-6

Chemical physics letters, 2013-06, Vol.573, p.8-14

2013

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CCSD(T) calculations of the electron affinity of the uracil molecule

Chemical physics letters, 2009-10, Vol.481 (1), p.107-111

2009

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Fe–Li Interactions in Ferrocenyllithium Compounds

European journal of inorganic chemistry, 2017-01, Vol.2017 (2), p.483-488

2017

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Interactions of model biomolecules. Benchmark CC calculations within MOLCAS

AIP Conference Proceedings, 2015, Vol.1642 (1), p.181

2015

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MS-CASPT2 study of the ground and low lying states of CsH

Journal of molecular modeling, 2017, Vol.23 (12), p.339-7, Article 339

2017

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Toward More Efficient CCSD(T) Calculations of Intermolecular Interactions in Model Hydrogen-Bonded and Stacked Dimers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-07, Vol.112 (30), p.7115-7123

2008

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Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations

International journal of quantum chemistry, 2012-02, Vol.112 (4), p.948-959

2012

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Optimized virtual orbitals for correlated calculations: an alternative approach

Molecular physics, 2005-08, Vol.103 (15-16), p.2141-2157

2005

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Electron affinity of the O 2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach

International journal of quantum chemistry, 2008-10, Vol.108 (12), p.2159-2171

2008

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Ab initio study of the stability of beryllium clusters: accurate calculations for Be2 − 6

Journal of physics. B, Atomic, molecular, and optical physics, 2012-04, Vol.45 (8)

2012

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Accurate Nonlinear Optical Properties of Solvated para-Nitroaniline Predicted by an Electrostatic Discrete Local Field Approach

DFT Modeling of Polyethylene Chains Cross-linked by Selected ns1 and ns2 Metal Atoms

Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4

Software News and Update MOLCAS 7: The Next Generation

A three-ions model of electrodiffusion kinetics in a nanochannel

Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

Electrodiffusion Kinetics of Ionic Transport in a Simple Membrane Channel

Atmospheric Reactivity of CH2ICl with OH Radicals: High-Level OVOS CCSD(T) Calculations for the X‑Abstraction Pathways (X = H, Cl, or I)

Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy

Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

Off‐center Gaussian functions: Applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions

Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters

Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

Electron Affinities of Uracil: Microsolvation Effects and Polarizable Continuum Model

Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be3-6

CCSD(T) calculations of the electron affinity of the uracil molecule

Fe–Li Interactions in Ferrocenyllithium Compounds

Interactions of model biomolecules. Benchmark CC calculations within MOLCAS

MS-CASPT2 study of the ground and low lying states of CsH

Toward More Efficient CCSD(T) Calculations of Intermolecular Interactions in Model Hydrogen-Bonded and Stacked Dimers

Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations

Optimized virtual orbitals for correlated calculations: an alternative approach

Electron affinity of the O 2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach

Ab initio study of the stability of beryllium clusters: accurate calculations for Be2 − 6

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