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Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

The Journal of chemical physics, 2020-10, Vol.153 (13), p.134111-134111

2020

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SARS-COV-2 spike protein fragment eases amyloidogenesis of α-synuclein

The Journal of chemical physics, 2023-07, Vol.159 (1)

2023

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Philicity: A Unified Treatment of Chemical Reactivity and Selectivity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-06, Vol.107 (25), p.4973-4975

2003

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HSAB Principle Applied to the Time Evolution of Chemical Reactions

Journal of the American Chemical Society, 2003-03, Vol.125 (9), p.2705-2710

2003

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Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective

Chemical science (Cambridge), 2017-10, Vol.8 (10), p.6947-6953

2017

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Photoinduced Homolytic Bond Cleavage of the Central Si–C Bond in Porphyrin Macrocycles Is a Charge Polarization Driven Process

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (39), p.7634-7640

2016

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Electronic Spectra of C 60 Films Using Screened Range Separated Hybrid Functionals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-09, Vol.125 (35), p.7625-7632

2021

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Electronic Spectra of C60 Films Using Screened Range Separated Hybrid Functionals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-09, Vol.125 (35), p.7625-7632

2021

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Electronic Spectra of C 60 Films Using Screened Range Separated Hybrid Functionals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-08, Vol.125 (35)

2021

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Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3287-3293

2020

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Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

The Journal of chemical physics, 2020-10, Vol.153 (13)

2020

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Enhancing charge mobilities in self-assembled N⋯I halogen bonded organic semiconductors: A design approach based on experimental and computational perspectives

Organic electronics, 2020-04, Vol.79, p.105637, Article 105637

2020

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On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6481-6490

2020

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Excitonic Interactions in Bacteriochlorin Homo-Dyads Enable Charge Transfer: A New Approach to the Artificial Photosynthetic Special Pair

The journal of physical chemistry. B, 2018-04, Vol.122 (14), p.4131-4140

2018

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Characterizing the Energetic States of a Glutamate Receptor using Umbrella Sampling and Microsecond Molecular Dynamics Simulations

Biophysical journal, 2014-01, Vol.106 (2), p.152a-152a

2014

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Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/ C 60 Organic Photovoltaic System

Physical review applied, 2020-05, Vol.13 (5), Article 054075

2020

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Human Amylin in the Presence of SARS-COV‑2 Protein Fragments

ACS omega, 2023-04, Vol.8 (13), p.12501-12511

2023

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Enhancing charge mobilities in selectively fluorinated oligophenyl organic semiconductors: a design approach based on experimental and computational perspectives

Journal of materials chemistry. C, Materials for optical and electronic devices, 2019, Vol.7 (13), p.3881-3888

2019

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Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/C60 Organic Photovoltaic System

Physical review applied, 2020-05, Vol.13 (5)

2020

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Specific and Nonspecific Effects of Glycosylation

Journal of the American Chemical Society, 2012-05, Vol.134 (19), p.8184-8193

2012

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What Is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective

Journal of physical chemistry. C, 2017-07, Vol.121 (28), p.15481-15488

2017

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H++NO(vi=0)→H++NO(vf=0–2) at ELab=30eV with canonical and Morse coherent states

Chemical physics letters, 2012-11, Vol.551, p.42-49

2012

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Conserved Structural Chemistry for Incision Activity in Structurally Non-homologous Apurinic/Apyrimidinic Endonuclease APE1 and Endonuclease IV DNA Repair Enzymes

The Journal of biological chemistry, 2013-03, Vol.288 (12), p.8445-8455

2013

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Configurational Preference of the Glutamate Receptor Ligand Binding Domain Dimers

Biophysical journal, 2017-06, Vol.112 (11), p.2291-2300

2017

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Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspectiveElectronic supplementary information (ESI) available: Reorganization energy, orbital-based coupling energies, HRFs, normal mode motions, transfer rates, and atomic coordinates. See DOI: 10.1039/c7sc02491f

2017-09

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Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

SARS-COV-2 spike protein fragment eases amyloidogenesis of α-synuclein

Philicity: A Unified Treatment of Chemical Reactivity and Selectivity

HSAB Principle Applied to the Time Evolution of Chemical Reactions

Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective

Photoinduced Homolytic Bond Cleavage of the Central Si–C Bond in Porphyrin Macrocycles Is a Charge Polarization Driven Process

Electronic Spectra of C 60 Films Using Screened Range Separated Hybrid Functionals

Electronic Spectra of C60 Films Using Screened Range Separated Hybrid Functionals

Electronic Spectra of C 60 Films Using Screened Range Separated Hybrid Functionals

Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

Enhancing charge mobilities in self-assembled N⋯I halogen bonded organic semiconductors: A design approach based on experimental and computational perspectives

On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates

Excitonic Interactions in Bacteriochlorin Homo-Dyads Enable Charge Transfer: A New Approach to the Artificial Photosynthetic Special Pair

Characterizing the Energetic States of a Glutamate Receptor using Umbrella Sampling and Microsecond Molecular Dynamics Simulations

Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/ C 60 Organic Photovoltaic System

Human Amylin in the Presence of SARS-COV‑2 Protein Fragments

Enhancing charge mobilities in selectively fluorinated oligophenyl organic semiconductors: a design approach based on experimental and computational perspectives

Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/C60 Organic Photovoltaic System

Specific and Nonspecific Effects of Glycosylation

What Is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective

H++NO(vi=0)→H++NO(vf=0–2) at ELab=30eV with canonical and Morse coherent states

Conserved Structural Chemistry for Incision Activity in Structurally Non-homologous Apurinic/Apyrimidinic Endonuclease APE1 and Endonuclease IV DNA Repair Enzymes

Configurational Preference of the Glutamate Receptor Ligand Binding Domain Dimers

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