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Facet-Dependent Catalytic Activity of Gold Nanocubes, Octahedra, and Rhombic Dodecahedra toward 4‑Nitroaniline Reduction

Journal of physical chemistry. C, 2012-11, Vol.116 (44), p.23757-23763

2012

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A Comparative Study of Gold Nanocubes, Octahedra, and Rhombic Dodecahedra as Highly Sensitive SERS Substrates

Inorganic chemistry, 2011-09, Vol.50 (17), p.8106-8111

2011

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A computational study of unique properties of pillar[n]quinones: Self-assembly to tubular structures and potential applications as electron acceptors and anion recognizers

Journal of computational chemistry, 2011-09, Vol.32 (12), p.2716-2726

2011

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Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (21), p.7679-7699

2012

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Exceptional Sodium-Ion Storage by an Aza-Covalent Organic Framework for High Energy and Power Density Sodium-Ion Batteries

ACS applied materials & interfaces, 2021-04, Vol.13 (13), p.15083-15091

2021

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Unraveling substituent effects on the glass transition temperatures of biorenewable polyesters

Nature communications, 2018-07, Vol.9 (1), p.2880-9, Article 2880

2018

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Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes

Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (1), p.5773-5779

2021

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Interstitial water and the formation of low barrier hydrogen bonds: A computational model study

International journal of quantum chemistry, 2012-03, Vol.112 (5), p.1460-1472

2012

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Accurate and efficient prediction of optical gaps in silicon and germanium nanoparticles using a high-local-exchange density functional

Chemical physics letters, 2024-09, Vol.850, p.141460, Article 141460

2024

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Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM vs. ADMA

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (5), p.4386-4394

2024

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Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM ADMA

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (5), p.4386-4394

2024

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Coherent Control of Molecular Dissociation by Selective Excitation of Nuclear Wave Packets

Frontiers in chemistry, 2022-04, Vol.10, p.859095-859095

2022

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Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion

Journal of chemical theory and computation, 2022-01, Vol.18 (1), p.179-191

2022

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Ab initio dispersion potentials based on physics-based functional forms with machine learning

The Journal of chemical physics, 2024-05, Vol.160 (18)

2024

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Improving second-order Møller–Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential

The Journal of chemical physics, 2024-05, Vol.160 (18)

2024

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Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion

Journal of chemical theory and computation, 2021-12, Vol.18 (1)

2021

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Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene

The Journal of chemical physics, 2021-04, Vol.154 (15), p.154104-154104

2021

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Electronic structure theory on modeling short-range noncovalent interactions between amino acids

The Journal of chemical physics, 2023-03, Vol.158 (9), p.094301-094301

2023

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A computational study of organic polyradicals stabilized by chromium atoms

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (1), p.138-147

2012

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Coupled Cluster Benchmarking of Large Noncovalent Complexes in L7 and S12L as Well as the C60 Dimer, DNA–Ellipticine, and HIV–Indinavir

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-07, Vol.126 (27), p.4326-4341

2022

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Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-01, Vol.119 (2), p.235-252

2015

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Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes

Journal of chemical theory and computation, 2018-06, Vol.14 (6), p.2955-2978

2018

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Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions

Journal of chemical theory and computation, 2016-06, Vol.12 (6), p.2569-2582

2016

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Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (2), p.1436-1442

2024

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Accurate prediction of global-density-dependent range-separation parameters based on machine learning

The Journal of chemical physics, 2023-07, Vol.159 (4)

2023

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Facet-Dependent Catalytic Activity of Gold Nanocubes, Octahedra, and Rhombic Dodecahedra toward 4‑Nitroaniline Reduction

A Comparative Study of Gold Nanocubes, Octahedra, and Rhombic Dodecahedra as Highly Sensitive SERS Substrates

A computational study of unique properties of pillar[n]quinones: Self-assembly to tubular structures and potential applications as electron acceptors and anion recognizers

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory

Exceptional Sodium-Ion Storage by an Aza-Covalent Organic Framework for High Energy and Power Density Sodium-Ion Batteries

Unraveling substituent effects on the glass transition temperatures of biorenewable polyesters

Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes

Interstitial water and the formation of low barrier hydrogen bonds: A computational model study

Accurate and efficient prediction of optical gaps in silicon and germanium nanoparticles using a high-local-exchange density functional

Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM vs. ADMA

Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM ADMA

Coherent Control of Molecular Dissociation by Selective Excitation of Nuclear Wave Packets

Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion

Ab initio dispersion potentials based on physics-based functional forms with machine learning

Improving second-order Møller–Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential

Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion

Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene

Electronic structure theory on modeling short-range noncovalent interactions between amino acids

A computational study of organic polyradicals stabilized by chromium atoms

Coupled Cluster Benchmarking of Large Noncovalent Complexes in L7 and S12L as Well as the C60 Dimer, DNA–Ellipticine, and HIV–Indinavir

Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions

Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians

Accurate prediction of global-density-dependent range-separation parameters based on machine learning

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