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A Simple Model for Halogen Bond Interaction Energies

Inorganics, 2019-02, Vol.7 (2), p.19

2019

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The completeness properties of Gaussian‐type orbitals in quantum chemistry

International journal of quantum chemistry, 2020-09, Vol.120 (17), p.n/a

Shaw, Robert A.

2020

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BasisOpt: A Python package for quantum chemistry basis set optimization

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

2023

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The quantum chemical solvation of indole: accounting for strong solute-solvent interactions using implicit/explicit models

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (5), p.3357-3369

2022

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Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1838-1848

2022

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Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

The Journal of chemical physics, 2021-11, Vol.155 (17), p.174113-174113

2021

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Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited

Journal of computational chemistry, 2023-04, Vol.44 (11), p.1119-1128

2023

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A first principles examination of phosphorescence

RSC advances, 2022-09, Vol.12 (39), p.2544-25448

2022

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Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-11, Vol.124 (46), p.9552-9561

2020

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Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates

The Journal of chemical physics, 2021-02, Vol.154 (8), p.084102-084102

2021

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Approaching the Hartree–Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets

Journal of chemical theory and computation, 2017-04, Vol.13 (4), p.1691-1698

2017

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A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach

Journal of chemical theory and computation, 2019-10, Vol.15 (10), p.5352-5369

2019

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Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (42), p.8461-8468

2016

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Midbond basis functions for weakly bound complexes

Molecular physics, 2018-06, Vol.116 (11), p.1460-1470

2018

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Advancing structural biology through breakthroughs in AI

Current opinion in structural biology, 2023-06, Vol.80, p.102601-102601, Article 102601

2023

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Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials

The Journal of chemical physics, 2017-08, Vol.147 (7), p.074108-074108

2017

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CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7817-7824

2020

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Interplay between hydrogen bonding and n→π interaction in an analgesic drug salicin

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (27), p.18361-18373

2018

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Structural investigations of phosphorus-nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N3P3Cl(6 − n)(NHBut)n derivatives

Acta crystallographica. Section B, Structural science, 2006-04, Vol.62 (2), p.321-329

2006

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Geology and Tectonics of Northwestern South America: The Pacific-Caribbean-Andean Junction

1st ed. 2019., 2018

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Bridged cyclophosphazenes resulting from deprotonation reactions of cyclotriphophazenes bearing a P-NH group

Dalton transactions : an international journal of inorganic chemistry, 2011-01, Vol.40 (19), p.5307-5315

2011

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The Pre-Anschluss Vienna School of Medicine – The medical scientists: Karl Landsteiner (1868–1943) and Otto Loewi (1873–1961)

Journal of medical biography, 2016-08, Vol.24 (3), p.289-301

2016

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The pre-Anschluss Vienna School of Medicine – the physicians: Sigmund Freud (1856–1939), Julius Wagner-Jauregg (1857–1940) and Karel Wenckebach (1864–1940)

Journal of medical biography, 2016-05, Vol.24 (2), p.158-168

2016

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The Celestine Monks of France, c. 1350-1450: Observant Reform in an Age of Schism, Council and War

1, 2018

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A Simple Model for Halogen Bond Interaction Energies

The completeness properties of Gaussian‐type orbitals in quantum chemistry

PSI4 1.4: Open-source software for high-throughput quantum chemistry

BasisOpt: A Python package for quantum chemistry basis set optimization

The quantum chemical solvation of indole: accounting for strong solute-solvent interactions using implicit/explicit models

Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods

Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited

A first principles examination of phosphorescence

Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes

Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates

Approaching the Hartree–Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets

A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach

Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy

Midbond basis functions for weakly bound complexes

Advancing structural biology through breakthroughs in AI

Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials

CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field

Interplay between hydrogen bonding and n→π interaction in an analgesic drug salicin

Structural investigations of phosphorus-nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N3P3Cl(6 − n)(NHBut)n derivatives

Geology and Tectonics of Northwestern South America: The Pacific-Caribbean-Andean Junction

Bridged cyclophosphazenes resulting from deprotonation reactions of cyclotriphophazenes bearing a P-NH group

The Pre-Anschluss Vienna School of Medicine – The medical scientists: Karl Landsteiner (1868–1943) and Otto Loewi (1873–1961)

The pre-Anschluss Vienna School of Medicine – the physicians: Sigmund Freud (1856–1939), Julius Wagner-Jauregg (1857–1940) and Karel Wenckebach (1864–1940)

The Celestine Monks of France, c. 1350-1450: Observant Reform in an Age of Schism, Council and War

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