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Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

Journal of the American Chemical Society, 2009-03, Vol.131 (8), p.2818-2820

2009

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Seniority zero pair coupled cluster doubles theory

The Journal of chemical physics, 2014-06, Vol.140 (21), p.214113-214113

2014

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The Effect of Cluster Size on the Intra-Cluster Ionic Polymerization Process

Molecules (Basel, Switzerland), 2021-08, Vol.26 (16), p.4782

2021

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Electrochemical deposition of N-heterocyclic carbene monolayers on metal surfaces

Nature communications, 2020-11, Vol.11 (1), p.5714-5714, Article 5714

2020

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Calculation of transition dipole moment in fluorescent proteins—towards efficient energy transfer

Physical chemistry chemical physics : PCCP, 2012-03, Vol.14 (12), p.4109-4117

2012

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Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

Journal of chemical theory and computation, 2012-05, Vol.8 (5), p.1515-1531

2012

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Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

The Journal of chemical physics, 2009-12, Vol.131 (24), p.244119-244119-5

2009

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Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method

Physical review letters, 2010-12, Vol.105 (26), p.266802-266802, Article 266802

2010

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Isomerization of hydrogen cyanide and hydrogen isocyanide in a cluster environment: quantum chemical study

The Journal of chemical physics, 2022-02, Vol.156 (5), p.054307-054307

2022

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Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium

Proceedings of the National Academy of Sciences - PNAS, 2021-05, Vol.118 (19), p.1

2021

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Charge-Transfer-Like π→π Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

Journal of chemical theory and computation, 2011-08, Vol.7 (8), p.2408-2415

2011

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Curvature and Frontier Orbital Energies in Density Functional Theory

The journal of physical chemistry letters, 2012-12, Vol.3 (24), p.3740-3744

2012

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Water confinement in small polycyclic aromatic hydrocarbons

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (47)

2022

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Stereoselective Diels–Alder Reactions of gem-Diborylalkenes: Toward the Synthesis of gem-Diboron-Based Polymers

Journal of the American Chemical Society, 2021-04, Vol.143 (16), p.6211-6220

2021

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A Vacuum Ultraviolet Photoionization Mass Spectrometry and Density Functional Calculation Study of Formic Acid–Water Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-08, Vol.128 (31), p.6392-6401

2024

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Photoredox‐Mediated Reaction of gem‐Diborylalkenes: Reactivity Toward Diverse 1,1‐Bisborylalkanes

Chemistry : a European journal, 2020-04, Vol.26 (24), p.5360-5364

2020

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Molecular Formation upon Ionization of van der Waals Clusters and Implication to Astrochemistry

Israel journal of chemistry, 2020-08, Vol.60 (8-9), p.842-849

2020

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Seniority-based coupled cluster theory

The Journal of chemical physics, 2014-12, Vol.141 (24), p.244104-244104

2014

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A combined theoretical and experimental study of small anthracene-water clusters

Physical chemistry chemical physics : PCCP, 2022-10, Vol.24 (38), p.2316-23118

2022

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Water confinement in small polycyclic aromatic hydrocarbons

Physical chemistry chemical physics : PCCP, 2022-12, Vol.24 (47), p.28788-28793

2022

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A combined theoretical and experimental study of small anthracene–water clusters

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (38)

2022

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The influence of adsorption geometry on the reduction affinity of nitroaromatics on Au(111)

Physical chemistry chemical physics : PCCP, 2022-09, Vol.24 (37), p.2296-2297

2022

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Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (36), p.2337-2348

2020

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Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations

Faraday discussions, 2019-07, Vol.217, p.414-433

2019

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Accelerated Multiphosphorylated Peptide Synthesis

Organic process research & development, 2022-08, Vol.26 (8), p.2492-2497

2022

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Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

Seniority zero pair coupled cluster doubles theory

The Effect of Cluster Size on the Intra-Cluster Ionic Polymerization Process

Electrochemical deposition of N-heterocyclic carbene monolayers on metal surfaces

Calculation of transition dipole moment in fluorescent proteins—towards efficient energy transfer

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method

Isomerization of hydrogen cyanide and hydrogen isocyanide in a cluster environment: quantum chemical study

Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium

Charge-Transfer-Like π→π Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

Curvature and Frontier Orbital Energies in Density Functional Theory

Water confinement in small polycyclic aromatic hydrocarbons

Stereoselective Diels–Alder Reactions of gem-Diborylalkenes: Toward the Synthesis of gem-Diboron-Based Polymers

A Vacuum Ultraviolet Photoionization Mass Spectrometry and Density Functional Calculation Study of Formic Acid–Water Clusters

Photoredox‐Mediated Reaction of gem‐Diborylalkenes: Reactivity Toward Diverse 1,1‐Bisborylalkanes

Molecular Formation upon Ionization of van der Waals Clusters and Implication to Astrochemistry

Seniority-based coupled cluster theory

A combined theoretical and experimental study of small anthracene-water clusters

Water confinement in small polycyclic aromatic hydrocarbons

A combined theoretical and experimental study of small anthracene–water clusters

The influence of adsorption geometry on the reduction affinity of nitroaromatics on Au(111)

Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules

Probing solvation and reactivity in ionized polycyclic aromatic hydrocarbon-water clusters with photoionization mass spectrometry and electronic structure calculations

Accelerated Multiphosphorylated Peptide Synthesis

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