Scientific Publications
2024
A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
J. Phys. Chem. A 128 (2024) 2472–2486 [preprint]
pdf: JPhysChemA-128-2472.pdf [3.22 MiB]
J. Phys. Chem. A 128 (2024) 2472–2486 [preprint]
pdf: JPhysChemA-128-2472.pdf [3.22 MiB]
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
J. Phys. Chem. A 128 (2024) 1698–1706
J. Phys. Chem. A 128 (2024) 1698–1706
The versatility of Cholesky decomposition in electronic structure theory
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 14 (2024) e1692 [preprint]
pdf: WileyInterdiscipRevComputMolSci-14-e1692.pdf [2.97 MiB]
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 14 (2024) e1692 [preprint]
pdf: WileyInterdiscipRevComputMolSci-14-e1692.pdf [2.97 MiB]
2023
Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size
J. Chem. Theory Comput. 19 (2023) 8258–8272 [preprint]
pdf: JChemTheoryComput-19-8258.pdf [7.09 MiB]
J. Chem. Theory Comput. 19 (2023) 8258–8272 [preprint]
pdf: JChemTheoryComput-19-8258.pdf [7.09 MiB]
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
J. Chem. Theory Comput. 19 (2023) 6933–6991 [preprint]
pdf: JChemTheoryComput-19-6933.pdf [12.9 MiB]
J. Chem. Theory Comput. 19 (2023) 6933–6991 [preprint]
pdf: JChemTheoryComput-19-6933.pdf [12.9 MiB]
Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
J. Chem. Theory Comput. 19 (2023) 3418–3427 [preprint]
pdf: JChemTheoryComput-19-3418.pdf [4.43 MiB]
J. Chem. Theory Comput. 19 (2023) 3418–3427 [preprint]
pdf: JChemTheoryComput-19-3418.pdf [4.43 MiB]
Multiconfigurational quantum chemistry: The CASPT2 method
Chapter 5 in Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Cristina García-Iriepa, Marco Marazzi, eds.), pp. 135–162. Elsevier, 2023 [preprint]
ISBN: 978-0-323-91738-4
pdf: Chapter-5-2023.pdf [411 KiB]
Chapter 5 in Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Cristina García-Iriepa, Marco Marazzi, eds.), pp. 135–162. Elsevier, 2023 [preprint]
ISBN: 978-0-323-91738-4
pdf: Chapter-5-2023.pdf [411 KiB]
2022
Molecular structure optimizations with Gaussian process regression
Chapter 17 in Quantum Chemistry in the Age of Machine Learning (Pavlo Dral, ed.), pp. 391–428. Elsevier, 2022
ISBN: 978-0-323-90049-2
pdf: Chapter-17-2022.pdf [1.30 MiB]
Chapter 17 in Quantum Chemistry in the Age of Machine Learning (Pavlo Dral, ed.), pp. 391–428. Elsevier, 2022
ISBN: 978-0-323-90049-2
pdf: Chapter-17-2022.pdf [1.30 MiB]
Regularized CASPT2: an Intruder-State-Free Approach
J. Chem. Theory Comput. 18 (2022) 4814–4825 [preprint]
pdf: JChemTheoryComput-18-4814.pdf [2.35 MiB]
J. Chem. Theory Comput. 18 (2022) 4814–4825 [preprint]
pdf: JChemTheoryComput-18-4814.pdf [2.35 MiB]
Photophysical characterization and fluorescence cell imaging applications of 4-N-substituted benzothiadiazoles
RSC Adv. 12 (2022) 14544–14550
pdf: RSCAdv-12-14544.pdf [1.22 MiB]
RSC Adv. 12 (2022) 14544–14550
pdf: RSCAdv-12-14544.pdf [1.22 MiB]
Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes
Phys. Chem. Chem. Phys. 24 (2022) 1638–1653 [preprint]
pdf: PhysChemChemPhys-24-1638.pdf [8.93 MiB]
Phys. Chem. Chem. Phys. 24 (2022) 1638–1653 [preprint]
pdf: PhysChemChemPhys-24-1638.pdf [8.93 MiB]
2021
Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
J. Chem. Theory Comput. 17 (2021) 571–582 [preprint]
pdf: JChemTheoryComput-17-571.pdf [1.91 MiB]
J. Chem. Theory Comput. 17 (2021) 571–582 [preprint]
pdf: JChemTheoryComput-17-571.pdf [1.91 MiB]
Motivation and Basic Concepts
Chapter 1 in Quantum Chemistry and Dynamics of Excited States: Methods and Applications (Leticia González, Roland Lindh, eds.), pp. 1–12. Wiley, 2021
ISBN: 978-1-119-41775-0
pdf: Chapter-1-2021.pdf [272 KiB]
Chapter 1 in Quantum Chemistry and Dynamics of Excited States: Methods and Applications (Leticia González, Roland Lindh, eds.), pp. 1–12. Wiley, 2021
ISBN: 978-1-119-41775-0
pdf: Chapter-1-2021.pdf [272 KiB]
Multi-Configurational Reference Perturbation Theory with a CASSCF Reference Function
Chapter 10 in Quantum Chemistry and Dynamics of Excited States: Methods and Applications (Leticia González, Roland Lindh, eds.), pp. 299–353. Wiley, 2021
ISBN: 978-1-119-41775-0
pdf: Chapter-10-2021.pdf [799 KiB]
Chapter 10 in Quantum Chemistry and Dynamics of Excited States: Methods and Applications (Leticia González, Roland Lindh, eds.), pp. 299–353. Wiley, 2021
ISBN: 978-1-119-41775-0
pdf: Chapter-10-2021.pdf [799 KiB]
2020
Exact semi-classical light–matter interaction operator applied to two-photon processes with strong relativistic effects
J. Chem. Phys. 153 (2020) 024114(1–12)
pdf: JChemPhys-153-024114.pdf [3.82 MiB]
J. Chem. Phys. 153 (2020) 024114(1–12)
pdf: JChemPhys-153-024114.pdf [3.82 MiB]
Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes
J. Am. Chem. Soc. 142 (2020) 10942–10954
pdf: JAmChemSoc-142-10942.pdf [2.26 MiB]
J. Am. Chem. Soc. 142 (2020) 10942–10954
pdf: JAmChemSoc-142-10942.pdf [2.26 MiB]
Machine learning for analysing ab initio molecular dynamics simulations
J. Phys.: Conf. Ser. 1412 (2020) 042003(1–8)
pdf: JPhysConfSer-1412-042003.pdf [510 KiB]
J. Phys.: Conf. Ser. 1412 (2020) 042003(1–8)
pdf: JPhysConfSer-1412-042003.pdf [510 KiB]
Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging
J. Chem. Theory Comput. 16 (2020) 3989–4001 [preprint]
pdf: JChemTheoryComput-16-3989.pdf [973 KiB]
J. Chem. Theory Comput. 16 (2020) 3989–4001 [preprint]
pdf: JChemTheoryComput-16-3989.pdf [973 KiB]
Modern Quantum Chemistry with [Open]Molcas
J. Chem. Phys. 152 (2020) 214117(1–25)
pdf: JChemPhys-152-214117.pdf [3.62 MiB]
J. Chem. Phys. 152 (2020) 214117(1–25)
pdf: JChemPhys-152-214117.pdf [3.62 MiB]
Non-radiative decay and fragmentation in water molecules after 1a1−14a1 excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy
J. Chem. Phys. 152 (2020) 074302(1–7)
pdf: JChemPhys-152-074302.pdf [950 KiB]
J. Chem. Phys. 152 (2020) 074302(1–7)
pdf: JChemPhys-152-074302.pdf [950 KiB]
Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives
J. Chem. Phys. 152 (2020) 064301(1–8)
pdf: JChemPhys-152-064301.pdf [1.65 MiB]
J. Chem. Phys. 152 (2020) 064301(1–8)
pdf: JChemPhys-152-064301.pdf [1.65 MiB]
2019
OpenMolcas: From Source Code to Insight
J. Chem. Theory Comput. 15 (2019) 5925–5964 [preprint]
pdf: JChemTheoryComput-15-5925.pdf [7.33 MiB]
J. Chem. Theory Comput. 15 (2019) 5925–5964 [preprint]
pdf: JChemTheoryComput-15-5925.pdf [7.33 MiB]
Spectroscopy of linear and circular polarized light with the exact semiclassical light–matter interaction
Chapter 3 in Annual Reports in Computational Chemistry: Volume 15 (David A. Dixon, ed.), Annual Reports in Computational Chemistry, 15, pp. 39–76. Elsevier, 2019
ISBN: 978-0-12-817119-6
pdf: Chapter-3-2019.pdf [462 KiB]
Chapter 3 in Annual Reports in Computational Chemistry: Volume 15 (David A. Dixon, ed.), Annual Reports in Computational Chemistry, 15, pp. 39–76. Elsevier, 2019
ISBN: 978-0-12-817119-6
pdf: Chapter-3-2019.pdf [462 KiB]
Chemiexcitation without the Peroxide Bond? Replacing Oxygen with other Heteroatoms
ChemPhotoChem 3 (2019) 957–967
pdf: ChemPhotoChem-3-957.pdf [5.35 MiB]
ChemPhotoChem 3 (2019) 957–967
pdf: ChemPhotoChem-3-957.pdf [5.35 MiB]
How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry
Chem. Sci. 10 (2019) 2298–2307
pdf: ChemSci-10-2298.pdf [1.36 MiB]
Chem. Sci. 10 (2019) 2298–2307
pdf: ChemSci-10-2298.pdf [1.36 MiB]
2018
Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
Int. J. Quantum Chem. 118 (2018) e25755
pdf: IntJQuantumChem-118-e25755.pdf [976 KiB]
Int. J. Quantum Chem. 118 (2018) e25755
pdf: IntJQuantumChem-118-e25755.pdf [976 KiB]
Chemi- and Bioluminescence of Cyclic Peroxides
Chem. Rev. 118 (2018) 6927–6974
pdf: ChemRev-118-6927.pdf [6.16 MiB]
Chem. Rev. 118 (2018) 6927–6974
pdf: ChemRev-118-6927.pdf [6.16 MiB]
2017
Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry
Mol. Phys. 115 (2017) 2052–2064
pdf: MolPhys-115-2052.pdf [470 KiB]
Mol. Phys. 115 (2017) 2052–2064
pdf: MolPhys-115-2052.pdf [470 KiB]
How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?
J. Phys. Chem. Lett. 8 (2017) 3790–3794
pdf: JPhysChemLett-8-3790.pdf [1.11 MiB]
J. Phys. Chem. Lett. 8 (2017) 3790–3794
pdf: JPhysChemLett-8-3790.pdf [1.11 MiB]
Unraveling factors leading to efficient norbornadiene–quadricyclane molecular solar–thermal energy storage systems
J. Mater. Chem. A 5 (2017) 12369–12378
pdf: JMaterChemA-5-12369.pdf [0.99 MiB]
J. Mater. Chem. A 5 (2017) 12369–12378
pdf: JMaterChemA-5-12369.pdf [0.99 MiB]
Dynamical Insights into the Decomposition of 1,2-Dioxetane
J. Chem. Theory Comput. 13 (2017) 2448–2457
pdf: JChemTheoryComput-13-2448.pdf [4.82 MiB]
J. Chem. Theory Comput. 13 (2017) 2448–2457
pdf: JChemTheoryComput-13-2448.pdf [4.82 MiB]
Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study
Theor. Chem. Acc. 136 (2017) 70(1–8)
pdf: TheorChemAcc-136-70.pdf [806 KiB]
Theor. Chem. Acc. 136 (2017) 70(1–8)
pdf: TheorChemAcc-136-70.pdf [806 KiB]
Optomechanical Control of Quantum Yield in Trans–Cis Ultrafast Photoisomerization of a Retinal Chromophore Model
Angew. Chem. 129 (2017) 3900–3904
Angew. Chem. Int. Ed. 56 (2017) 3842–3846
pdf: AngewChemIntEd-56-3842.pdf [2.64 MiB]
Angew. Chem. 129 (2017) 3900–3904
Angew. Chem. Int. Ed. 56 (2017) 3842–3846
pdf: AngewChemIntEd-56-3842.pdf [2.64 MiB]
A combined theoretical and experimental study on the mechanism of spiro-adamantyl-1,2-dioxetanone decomposition
RSC Adv. 7 (2017) 17462–17472
pdf: RSCAdv-7-17462.pdf [772 KiB]
RSC Adv. 7 (2017) 17462–17472
pdf: RSCAdv-7-17462.pdf [772 KiB]
QM/MM Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore
J. Chem. Theory Comput. 13 (2017) 737–748
pdf: JChemTheoryComput-13-737.pdf [2.24 MiB]
J. Chem. Theory Comput. 13 (2017) 737–748
pdf: JChemTheoryComput-13-737.pdf [2.24 MiB]
Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetane and 1,2-dioxetanone
Phys. Chem. Chem. Phys. 19 (2017) 3955–3962
pdf: PhysChemChemPhys-19-3955.pdf [1.96 MiB]
Phys. Chem. Chem. Phys. 19 (2017) 3955–3962
pdf: PhysChemChemPhys-19-3955.pdf [1.96 MiB]
Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules
Chapter (2) in Photochemistry: Volume 44 (Angelo Albini, Elisa Fasani, eds.), pp. 16–60. Royal Society of Chemistry, 2017
ISBN: 978-1-78262-543-8
pdf: Chapter-b-2017.pdf [1.24 MiB]
Chapter (2) in Photochemistry: Volume 44 (Angelo Albini, Elisa Fasani, eds.), pp. 16–60. Royal Society of Chemistry, 2017
ISBN: 978-1-78262-543-8
pdf: Chapter-b-2017.pdf [1.24 MiB]
2016
Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections
J. Chem. Theory Comput. 12 (2016) 3636–3653
pdf: JChemTheoryComput-12-3636.pdf [4.38 MiB]
J. Chem. Theory Comput. 12 (2016) 3636–3653
pdf: JChemTheoryComput-12-3636.pdf [4.38 MiB]
Molecular and Electronic Structure of Re2Br4(PMe3)4
Inorg. Chem. 55 (2016) 7111–7116
pdf: InorgChem-55-7111.pdf [1.45 MiB]
Inorg. Chem. 55 (2016) 7111–7116
pdf: InorgChem-55-7111.pdf [1.45 MiB]
Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table
J. Comput. Chem. 37 (2016) 506–541
pdf: JComputChem-37-506.pdf [3.20 MiB]
J. Comput. Chem. 37 (2016) 506–541
pdf: JComputChem-37-506.pdf [3.20 MiB]
2015
Accelerating QM/MM Calculations by Using the Mean Field Approximation
Chapter 5 in Quantum Modeling of Complex Molecular Systems (Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld, eds.), Challenges and Advances in Computational Chemistry and Physics, 21, pp. 135–152. Springer, 2015
ISBN: 978-3-319-21625-6
pdf: Chapter-5-2015.pdf [298 KiB]
Chapter 5 in Quantum Modeling of Complex Molecular Systems (Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld, eds.), Challenges and Advances in Computational Chemistry and Physics, 21, pp. 135–152. Springer, 2015
ISBN: 978-3-319-21625-6
pdf: Chapter-5-2015.pdf [298 KiB]
A New QM/MM Method Oriented to the Study of Ionic Liquids
J. Comput. Chem. 36 (2015) 1893–1901
pdf: JComputChem-36-1893.pdf [647 KiB]
J. Comput. Chem. 36 (2015) 1893–1901
pdf: JComputChem-36-1893.pdf [647 KiB]
Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation
J. Comput. Chem. 36 (2015) 1698–1708
pdf: JComputChem-36-1698.pdf [649 KiB]
J. Comput. Chem. 36 (2015) 1698–1708
pdf: JComputChem-36-1698.pdf [649 KiB]
Substituent and Solvent Effects on the UV–vis Absorption Spectrum of the Photoactive Yellow Protein Chromophore
J. Phys. Chem. A 119 (2015) 5504–5514
pdf: JPhysChemA-119-5504.pdf [0.99 MiB]
J. Phys. Chem. A 119 (2015) 5504–5514
pdf: JPhysChemA-119-5504.pdf [0.99 MiB]
Recent method developments and applications in computational photochemistry, chemiluminescence and bioluminescence
Chapter 2 in Photochemistry: Volume 42 (Elisa Fasani, Angelo Albini, eds.), pp. 11–42. Royal Society of Chemistry, 2015
ISBN: 978-1-84973-956-6
pdf: Chapter-2-2015.pdf [875 KiB]
Chapter 2 in Photochemistry: Volume 42 (Elisa Fasani, Angelo Albini, eds.), pp. 11–42. Royal Society of Chemistry, 2015
ISBN: 978-1-84973-956-6
pdf: Chapter-2-2015.pdf [875 KiB]
2014
Theoretical Study of Solvent Effects on the Ground and Low-Lying Excited Free Energy Surfaces of a Push–Pull Substituted Azobenzene
J. Phys. Chem. B 118 (2014) 12518–12530
pdf: JPhysChemB-118-12518.pdf [4.16 MiB]
J. Phys. Chem. B 118 (2014) 12518–12530
pdf: JPhysChemB-118-12518.pdf [4.16 MiB]
A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin
Comput. Theor. Chem. 1040-1041 (2014) 230–236
pdf: ComputTheorChem-1040-1041-230.pdf [0.98 MiB]
Comput. Theor. Chem. 1040-1041 (2014) 230–236
pdf: ComputTheorChem-1040-1041-230.pdf [0.98 MiB]
S0→S3 Transition in Recombination Products of Photodissociated Dihalomethanes
Mol. Phys. 112 (2014) 575–582
pdf: MolPhys-112-575.pdf [243 KiB]
Mol. Phys. 112 (2014) 575–582
pdf: MolPhys-112-575.pdf [243 KiB]
2013
Solvent effects on the absorption spectra of the para-coumaric acid chromophore in its different protonation forms
J. Chem. Theory Comput. 9 (2013) 4481–4494
pdf: JChemTheoryComput-9-4481.pdf [2.59 MiB]
J. Chem. Theory Comput. 9 (2013) 4481–4494
pdf: JChemTheoryComput-9-4481.pdf [2.59 MiB]
Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions
Theor. Chem. Acc. 132 (2013) 1390(1–11)
pdf: TheorChemAcc-132-1390.pdf [567 KiB]
Theor. Chem. Acc. 132 (2013) 1390(1–11)
pdf: TheorChemAcc-132-1390.pdf [567 KiB]
Simultaneous solvent and counterion effects on the absorption properties of a model of the rhodopsin chromophore
J. Chem. Theory Comput. 9 (2013) 1548–1566
pdf: JChemTheoryComput-9-1548.pdf [767 KiB]
J. Chem. Theory Comput. 9 (2013) 1548–1566
pdf: JChemTheoryComput-9-1548.pdf [767 KiB]
Theoretical Study of the Preferential Solvation Effect on the Solvatochromic Shifts of para-Nitroaniline
J. Phys. Chem. B 117 (2013) 2466–2474
pdf: JPhysChemB-117-2466.pdf [983 KiB]
J. Phys. Chem. B 117 (2013) 2466–2474
pdf: JPhysChemB-117-2466.pdf [983 KiB]
2011
Solvent Effects on the Radiative and Non-Radiative Decay of a Model of the Rhodopsin Chromophore
J. Chem. Theory Comput. 7 (2011) 4050–4059
pdf: JChemTheoryComput-7-4050.pdf [1.31 MiB]
J. Chem. Theory Comput. 7 (2011) 4050–4059
pdf: JChemTheoryComput-7-4050.pdf [1.31 MiB]
Study on the Conformational Equilibrium of the Alanine Dipeptide in Water Solution by Using the Averaged Solvent Electrostatic Potential from Molecular Dynamics Methodology
J. Chem. Phys. 135 (2011) 194502(1–9)
pdf: JChemPhys-135-194502.pdf [467 KiB]
J. Chem. Phys. 135 (2011) 194502(1–9)
pdf: JChemPhys-135-194502.pdf [467 KiB]
Dual Fluorescence of Fluorazene in Solution: A Computational Study
J. Chem. Theory Comput. 7 (2011) 3694–3701
pdf: JChemTheoryComput-7-3694.pdf [1.07 MiB]
J. Chem. Theory Comput. 7 (2011) 3694–3701
pdf: JChemTheoryComput-7-3694.pdf [1.07 MiB]
Solvent Effects on the Structure and Spectroscopy of the Emitting States of 1-Phenylpyrrole
J. Chem. Theory Comput. 7 (2011) 1850–1857
pdf: JChemTheoryComput-7-1850.pdf [898 KiB]
J. Chem. Theory Comput. 7 (2011) 1850–1857
pdf: JChemTheoryComput-7-1850.pdf [898 KiB]
Theoretical study of the role of solvent Stark effect in electron transitions
Theor. Chem. Acc. 128 (2011) 783–793
pdf: TheorChemAcc-128-783.pdf [427 KiB]
Theor. Chem. Acc. 128 (2011) 783–793
pdf: TheorChemAcc-128-783.pdf [427 KiB]
2010
On the absorption properties of the excited states of DMABN
Chem. Phys. Lett. 499 (2010) 100–102
pdf: ChemPhysLett-499-100.pdf [184 KiB]
Chem. Phys. Lett. 499 (2010) 100–102
pdf: ChemPhysLett-499-100.pdf [184 KiB]
Theoretical Study of the Dual Fluorescence of 4-(N,N-dimethylamino)benzonitrile in Solution
J. Chem. Theory Comput. 6 (2010) 2445–2454
pdf: JChemTheoryComput-6-2445.pdf [1.16 MiB]
J. Chem. Theory Comput. 6 (2010) 2445–2454
pdf: JChemTheoryComput-6-2445.pdf [1.16 MiB]
Theoretical Study of the Competition between Intramolecular Hydrogen Bonds and Solvation in the Cys-Asn-Ser Tripeptide
J. Phys. Chem. B 114 (2010) 8961–8970
pdf: JPhysChemB-114-8961.pdf [3.93 MiB]
J. Phys. Chem. B 114 (2010) 8961–8970
pdf: JPhysChemB-114-8961.pdf [3.93 MiB]
Use of the Average Solvent Potential Approach in the Study of Solvent Effects
Chapter 3 in Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods (John R. Sabin, Sylvio Canuto, eds.), Advances in Quantum Chemistry, 59, pp. 57–95. Elsevier, 2010
ISBN: 978-0-12-380898-1
pdf: Chapter-3-2010.pdf [1.11 MiB]
Chapter 3 in Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods (John R. Sabin, Sylvio Canuto, eds.), Advances in Quantum Chemistry, 59, pp. 57–95. Elsevier, 2010
ISBN: 978-0-12-380898-1
pdf: Chapter-3-2010.pdf [1.11 MiB]
2009
Solvatochromic shifts on absorption and fluorescence bands of N,N-dimethylaniline
J. Chem. Theory Comput. 5 (2009) 341–349
pdf: JChemTheoryComput-5-341.pdf [572 KiB]
J. Chem. Theory Comput. 5 (2009) 341–349
pdf: JChemTheoryComput-5-341.pdf [572 KiB]
2008
A QM/MM Study of Proton Transport Pathways in a [NiFe] Hydrogenase
Proteins: Struct. Funct. Bioinf. 73 (2008) 195–203
pdf: ProteinsStructFunctBioinf-73-195.pdf [381 KiB]
Proteins: Struct. Funct. Bioinf. 73 (2008) 195–203
pdf: ProteinsStructFunctBioinf-73-195.pdf [381 KiB]
Solvent effects on radiative and non-radiative excited state decays
Chapter 6 in Solvation Effects on Molecules and Biomolecules: Computational Methods and Applications (Sylvio Canuto, ed.), Challenges and Advances in Computational Chemistry and Physics, 6, pp. 135–157. Springer, 2008
ISBN: 978-1-4020-8269-6
pdf: Chapter-6-2008.pdf [1.01 MiB]
Chapter 6 in Solvation Effects on Molecules and Biomolecules: Computational Methods and Applications (Sylvio Canuto, ed.), Challenges and Advances in Computational Chemistry and Physics, 6, pp. 135–157. Springer, 2008
ISBN: 978-1-4020-8269-6
pdf: Chapter-6-2008.pdf [1.01 MiB]
Retinal Models: Comparison of Electronic Absorption Spectra in Gas Phase and in Methanol Solution
J. Phys. Chem. B 112 (2008) 8815–8823
pdf: JPhysChemB-112-8815.pdf [180 KiB]
J. Phys. Chem. B 112 (2008) 8815–8823
pdf: JPhysChemB-112-8815.pdf [180 KiB]
Quantum Mechanical Methods Applied to Excitation Energy Transfer: A Comparative Analysis on Excitation Energies and Electronic Couplings
J. Chem. Phys. 129 (2008) 034104(1–16)
pdf: JChemPhys-129-034104.pdf [438 KiB]
J. Chem. Phys. 129 (2008) 034104(1–16)
pdf: JChemPhys-129-034104.pdf [438 KiB]
Solvent Effects on Internal Conversions and Intersystem Crossings: The Radiationless De-Excitation of Acrolein in Water
J. Phys. Chem. B 112 (2008) 877–884
pdf: JPhysChemB-112-877.pdf [130 KiB]
J. Phys. Chem. B 112 (2008) 877–884
pdf: JPhysChemB-112-877.pdf [130 KiB]
Improving the Efficiency of the NEB Reaction Path Finding Algorithm
J. Comput. Chem. 29 (2008) 139–143
pdf: JComputChem-29-139.pdf [123 KiB]
J. Comput. Chem. 29 (2008) 139–143
pdf: JComputChem-29-139.pdf [123 KiB]
2007
An Effective Hamiltonian Method from Simulations: ASEP/MD
Chapter 4.5 in Continuum Solvation Models in Chemical Physics: From Theory to Applications (Benedetta Mennucci, Roberto Cammi, eds.), pp. 580–592. Wiley, 2007
ISBN: 978-0-470-02938-1
pdf: Chapter-4.5-2007.pdf [1.93 MiB]
Chapter 4.5 in Continuum Solvation Models in Chemical Physics: From Theory to Applications (Benedetta Mennucci, Roberto Cammi, eds.), pp. 580–592. Wiley, 2007
ISBN: 978-0-470-02938-1
pdf: Chapter-4.5-2007.pdf [1.93 MiB]
The Enamine Intermediate May Not Be Universal to Thiamine Catalysis
Angew. Chem. 119 (2007) 9177–9180
Angew. Chem. Int. Ed. 46 (2007) 9019–9022
pdf: AngewChemIntEd-46-9019.pdf [483 KiB]
Angew. Chem. 119 (2007) 9177–9180
Angew. Chem. Int. Ed. 46 (2007) 9019–9022
pdf: AngewChemIntEd-46-9019.pdf [483 KiB]
Erratum:
Angew. Chem. 120 (2008) 638
Angew. Chem. Int. Ed. 47 (2008) 628
pdf: AngewChemIntEd-47-628.pdf [200 KiB]
Angew. Chem. 120 (2008) 638
Angew. Chem. Int. Ed. 47 (2008) 628
pdf: AngewChemIntEd-47-628.pdf [200 KiB]
A CASPT2//CASSCF Study of Vertical and Adiabatic Electron Transitions of Acrolein in Water Solution
J. Phys. Chem. B 111 (2007) 9864–9870
pdf: JPhysChemB-111-9864.pdf [73.0 KiB]
J. Phys. Chem. B 111 (2007) 9864–9870
pdf: JPhysChemB-111-9864.pdf [73.0 KiB]
Location of Conical Intersections in Solution Using a Sequential Quantum Mechanics/Molecular Dynamics Method
Chem. Phys. Lett. 443 (2007) 76–81
pdf: ChemPhysLett-443-76.pdf [193 KiB]
Chem. Phys. Lett. 443 (2007) 76–81
pdf: ChemPhysLett-443-76.pdf [193 KiB]
2006
An ASEP/MD Study of Liquid Chloroform
J. Mol. Struct. (THEOCHEM) 775 (2006) 81–86
pdf: JMolStructTHEOCHEM-775-81.pdf [152 KiB]
J. Mol. Struct. (THEOCHEM) 775 (2006) 81–86
pdf: JMolStructTHEOCHEM-775-81.pdf [152 KiB]
Solvent Effects on the Low-Lying Excited States of a Model of Retinal
J. Phys. Chem. B 110 (2006) 18064–18071
pdf: JPhysChemB-110-18064.pdf [146 KiB]
J. Phys. Chem. B 110 (2006) 18064–18071
pdf: JPhysChemB-110-18064.pdf [146 KiB]
Comparison of Three Effective Hamiltonian Models of Increasing Complexity: Triazene in Water as a Test Case
J. Chem. Phys. 124 (2006) 214504(1–8)
pdf: JChemPhys-124-214504.pdf [133 KiB]
J. Chem. Phys. 124 (2006) 214504(1–8)
pdf: JChemPhys-124-214504.pdf [133 KiB]
2005
Theoretical Study of the 1,3-Hydrogen Shift of Triazene in Water
J. Phys. Chem. B 109 (2005) 23024–23030
pdf: JPhysChemB-109-23024.pdf [94.8 KiB]
J. Phys. Chem. B 109 (2005) 23024–23030
pdf: JPhysChemB-109-23024.pdf [94.8 KiB]
Framework-Based Design of a New All-Purpose Molecular Simulation Application: The Adun Simulator
J. Comput. Chem. 26 (2005) 1647–1659
pdf: JComputChem-26-1647.pdf [201 KiB]
J. Comput. Chem. 26 (2005) 1647–1659
pdf: JComputChem-26-1647.pdf [201 KiB]
2004
A Theoretical Study of Solvent Effects on the 1(n → π*) Electron Transition in Acrolein
J. Chem. Phys. 121 (2004) 3710–3716
pdf: JChemPhys-121-3710.pdf [210 KiB]
J. Chem. Phys. 121 (2004) 3710–3716
pdf: JChemPhys-121-3710.pdf [210 KiB]
A New Method to Locate Saddle Points for Reactions in Solution by Using the Free-Energy Gradient Method and the Mean Field Approximation
J. Comput. Chem. 25 (2004) 1227–1233
pdf: JComputChem-25-1227.pdf [105 KiB]
J. Comput. Chem. 25 (2004) 1227–1233
pdf: JComputChem-25-1227.pdf [105 KiB]
An Averaged Solvent Electrostatic Potential from Molecular Dynamics Study of the Anomeric Equilibrium of D-Xylose in Aqueous Solution
Theor. Chem. Acc. 111 (2004) 196–203
pdf: TheorChemAcc-111-196.pdf [304 KiB]
Theor. Chem. Acc. 111 (2004) 196–203
pdf: TheorChemAcc-111-196.pdf [304 KiB]
2003
ASEP/MD: A Program for the Calculation of Solvent Effects Combining QM/MM Methods and the Mean Field Approximation
Comput. Phys. Commun. 155 (2003) 244–259
pdf: ComputPhysCommun-155-244.pdf [245 KiB]
Comput. Phys. Commun. 155 (2003) 244–259
pdf: ComputPhysCommun-155-244.pdf [245 KiB]
An Averaged Solvent Electrostatic Potential / Molecular Dynamics Study of the influence of the Electron Correlation on the Properties of Liquid Hydrogen Fluoride
J. Mol. Struct. (THEOCHEM) 632 (2003) 227–234
pdf: JMolStructTHEOCHEM-632-227.pdf [130 KiB]
J. Mol. Struct. (THEOCHEM) 632 (2003) 227–234
pdf: JMolStructTHEOCHEM-632-227.pdf [130 KiB]
Theoretical Study of Liquid Hydrogen Fluoride. Application of the Averaged Solvent Electrostatic Potential / Molecular Dynamics Method
J. Phys. Chem. B 107 (2003) 5043–5047
pdf: JPhysChemB-107-5043.pdf [61.8 KiB]
J. Phys. Chem. B 107 (2003) 5043–5047
pdf: JPhysChemB-107-5043.pdf [61.8 KiB]
Geometry Optimization of Molecules in Solution: Joint Use of the Mean Field Approximation and the Free Energy Gradient Method
J. Chem. Phys. 118 (2003) 255–263
pdf: JChemPhys-118-255.pdf [106 KiB]
J. Chem. Phys. 118 (2003) 255–263
pdf: JChemPhys-118-255.pdf [106 KiB]
2002
Theoretical Calculation of the Stark Component of the Solute–Solvent Interaction Energy. Validity of the Mean Field Approximation in the Study of Liquids and Solutions
J. Phys. Chem. B 106 (2002) 4813–4817
pdf: JPhysChemB-106-4813.pdf [49.8 KiB]
J. Phys. Chem. B 106 (2002) 4813–4817
pdf: JPhysChemB-106-4813.pdf [49.8 KiB]