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Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3791-3799

2014

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Isotopic Hydration of Cellobiose: Vibrational Spectroscopy and Dynamical Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-09, Vol.115 (34), p.9498-9509

2011

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Vibrational Spectroscopy of the G· · ·C Base Pair: Experiment, Harmonic and Anharmonic Calculations, and the Nature of the Anharmonic Couplings

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-08, Vol.109 (31), p.6974-6984

2005

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Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (9), p.1701-1714

2015

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The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (31), p.20905-20925

2016

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When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c3cp52220b

2013-08

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When a proton attacks cellobiose in the gas phase: ab initiomolecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2013-08, Vol.15 (37), p.15382-15391

2013

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When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2013-10, Vol.15 (37), p.15382-15391

2013

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The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theoryElectronic supplementary information (ESI) available: Spreadsheet with revised reference interaction energies for the S66x8 dataset, interaction energies at various levels of theory and SAPT results; Cartesian coordinates (66 structures, XMol .xyz format) for the interpolated minimum geometries. See DOI: 10.1039/c6cp00688d

2016-08

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Vibrational Spectra of α-Glucose, β-Glucose, and Sucrose: Anharmonic Calculations and Experiment

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-06, Vol.115 (23), p.5859-5872

2011

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Acceleration of Correlation-corrected Vibrational Self-consistent Field Calculation Times for Large Polyatomic Molecules

Theoretical chemistry accounts, 2007-01, Vol.117 (1), p.69-72

2007

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Solvent dependence of pyranine fluorescence and UV-visible absorption spectra

Journal of physical organic chemistry, 1998-10, Vol.11 (10), p.743-750

1998

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Revealing the Hot Bands in the Regions of the N–H and C–H Stretch Fundamentals of Pyrrole

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (46), p.11618-11623

2013

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Sugar-salt and sugar-salt-water complexes: structure and dynamics of glucose-KNO3-(H2O)n

Physical chemistry chemical physics : PCCP, 2010-04, Vol.12 (14), p.3550-3558

2010

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Raman and infrared spectra of cellobiose in the solid state: What can be learned from single-molecule calculations?

Chemical physics letters, 2011-10, Vol.514 (4-6), p.284-290

2011

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Spectroscopically-tested, improved, semi-empirical potentials for biological molecules: Calculations for glycine, alanine and proline

Physical chemistry chemical physics : PCCP, 2004-05, Vol.6 (10), p.2543-2556

2004

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Sugar-salt and sugar-salt-water complexes: structure and dynamics of glucose-KNO3-(H2O)n: Biomolecular structures: from isolated molecules to living cells

Physical chemistry chemical physics : PCCP, 2010, Vol.12 (14), p.3550-3558

2010

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Vibrational spectroscopy of triacetone triperoxide (TATP): Anharmonic fundamentals, overtones and combination bands

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2008-12, Vol.71 (4), p.1438-1445

2008

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Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-08, Vol.109 (31), p.6974

2005

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Spectroscopically-tested, improved, semi-empirical potentials for biological molecules: Calculations for glycine, alanine and prolineElectronic supplementary information (ESI) available: Geometries (MP2 and PM3) of alanine, glycine and proline conformers I and II. See http://www.rsc.org/suppdata/cp/b3/b315326f

Physical chemistry chemical physics : PCCP, 2004-05, Vol.6 (10), p.2543

2004

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Complex systems in the gas phase

Analysis and Control of Ultrafast Photoinduced Reactions, p.153-256

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Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

Isotopic Hydration of Cellobiose: Vibrational Spectroscopy and Dynamical Simulations

Vibrational Spectroscopy of the G· · ·C Base Pair: Experiment, Harmonic and Anharmonic Calculations, and the Nature of the Anharmonic Couplings

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c3cp52220b

When a proton attacks cellobiose in the gas phase: ab initiomolecular dynamics simulations

When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulations

Vibrational Spectra of α-Glucose, β-Glucose, and Sucrose: Anharmonic Calculations and Experiment

Acceleration of Correlation-corrected Vibrational Self-consistent Field Calculation Times for Large Polyatomic Molecules

Solvent dependence of pyranine fluorescence and UV-visible absorption spectra

Revealing the Hot Bands in the Regions of the N–H and C–H Stretch Fundamentals of Pyrrole

Sugar-salt and sugar-salt-water complexes: structure and dynamics of glucose-KNO3-(H2O)n

Raman and infrared spectra of cellobiose in the solid state: What can be learned from single-molecule calculations?

Spectroscopically-tested, improved, semi-empirical potentials for biological molecules: Calculations for glycine, alanine and proline

Sugar-salt and sugar-salt-water complexes: structure and dynamics of glucose-KNO3-(H2O)n: Biomolecular structures: from isolated molecules to living cells

Vibrational spectroscopy of triacetone triperoxide (TATP): Anharmonic fundamentals, overtones and combination bands

Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings

Complex systems in the gas phase

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