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Ligand–Substrate Dispersion Facilitates the Copper-Catalyzed Hydroamination of Unactivated Olefins

Journal of the American Chemical Society, 2017-11, Vol.139 (46), p.16548-16555

2017

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Current Status of the AMOEBA Polarizable Force Field

The journal of physical chemistry. B, 2010-03, Vol.114 (8), p.2549-2564

2010

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Effect of Support Preparation and Nanoparticle Size on Catalyst–Support Interactions between Pt and Amorphous Silica

Journal of physical chemistry. C, 2015-08, Vol.119 (34), p.19934-19940

2015

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Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria

The Journal of chemical physics, 2009-02, Vol.130 (6), p.064107-064107-14

2009

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Distance-dependent Schwarz-based integral estimates for two-electron integrals: Reliable tightness vs. rigorous upper bounds

The Journal of chemical physics, 2012-04, Vol.136 (14), p.144107-144107-15

2012

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Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide's point of view

The Journal of chemical physics, 2015-06, Vol.142 (21), p.212425-212425

2015

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Impacts of Copper Position on the Electronic Structure of [Au25‑xCu x (SH)18]− Nanoclusters

Journal of physical chemistry. C, 2015-04, Vol.119 (15), p.8290-8298

2015

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Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (23), p.3335-3344

2008

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Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations

Faraday discussions, 2011, Vol.150, p.345-362

2011

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Rigorous integral screening for electron correlation methods

The Journal of chemical physics, 2005-11, Vol.123 (18), p.184102-184102-11

2005

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Structural and Electronic Properties of Pt13 Nanoclusters on Amorphous Silica Supports

Journal of physical chemistry. C, 2015-02, Vol.119 (5), p.2503-2512

2015

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Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals

The Journal of chemical physics, 2005-11, Vol.123 (18), p.184101-184101-14

2005

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Buckybowls as gas adsorbents: binding of gaseous pollutants and their electric-field induced release

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (39), p.22699-2271

2020

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CH Mode Mixing Determines the Band Shape of the Carboxylate Symmetric Stretch in Apo-EDTA, Ca2+–EDTA, and Mg2+–EDTA

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (22), p.4867-4881

2021

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Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory

The Journal of chemical physics, 2013-01, Vol.138 (1), p.014101-014101

2013

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Oligomerization of Silyl Ketene: Favoring Chain Extension over Backbiting

Macromolecules, 2019-08, Vol.52 (16), p.6126-6134

2019

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Molecular design principles of ionic liquids with a sulfonyl fluoride moiety

New journal of chemistry, 2021-02, Vol.45 (5), p.2443-2452

2021

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The Performance of Density Functionals for Sulfate–Water Clusters

Journal of chemical theory and computation, 2013-03, Vol.9 (3), p.1368-1380

2013

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Piezoelectric Hydrogen Bonding: Computational Screening for a Design Rationale

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-09, Vol.118 (35), p.7404-7410

2014

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Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H‑MFI

Journal of the American Chemical Society, 2012-11, Vol.134 (47), p.19468-19476

2012

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Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

The Journal of chemical physics, 2013-11, Vol.139 (18), p.184104-184104

2013

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Piezoelectric Effects of Applied Electric Fields on Hydrogen-Bond Interactions: First-Principles Electronic Structure Investigation of Weak Electrostatic Interactions

The journal of physical chemistry letters, 2013-05, Vol.4 (9), p.1365-1370

2013

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Impact of Support Interactions for Single-Atom Molybdenum Catalysts on Amorphous Silica

Industrial & engineering chemistry research, 2016-12, Vol.55 (48), p.12350-12357

2016

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Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map

The journal of physical chemistry. B, 2016-12, Vol.120 (49), p.12633-12642

2016

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Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations

The journal of physical chemistry. B, 2017-01, Vol.121 (1), p.208-220

2017

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Ligand–Substrate Dispersion Facilitates the Copper-Catalyzed Hydroamination of Unactivated Olefins

Current Status of the AMOEBA Polarizable Force Field

Effect of Support Preparation and Nanoparticle Size on Catalyst–Support Interactions between Pt and Amorphous Silica

Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria

Distance-dependent Schwarz-based integral estimates for two-electron integrals: Reliable tightness vs. rigorous upper bounds

Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide's point of view

Impacts of Copper Position on the Electronic Structure of [Au25‑xCu x (SH)18]− Nanoclusters

Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory

Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations

Rigorous integral screening for electron correlation methods

Structural and Electronic Properties of Pt13 Nanoclusters on Amorphous Silica Supports

Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals

Buckybowls as gas adsorbents: binding of gaseous pollutants and their electric-field induced release

CH Mode Mixing Determines the Band Shape of the Carboxylate Symmetric Stretch in Apo-EDTA, Ca2+–EDTA, and Mg2+–EDTA

Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory

Oligomerization of Silyl Ketene: Favoring Chain Extension over Backbiting

Molecular design principles of ionic liquids with a sulfonyl fluoride moiety

The Performance of Density Functionals for Sulfate–Water Clusters

Piezoelectric Hydrogen Bonding: Computational Screening for a Design Rationale

Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H‑MFI

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

Piezoelectric Effects of Applied Electric Fields on Hydrogen-Bond Interactions: First-Principles Electronic Structure Investigation of Weak Electrostatic Interactions

Impact of Support Interactions for Single-Atom Molybdenum Catalysts on Amorphous Silica

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations

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