Todd Martínez
#96,808
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American chemist
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Todd Martínezchemistry Degrees
Chemistry
#1866
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#2679
Historical Rank
#644
USA Rank
Physical Chemistry
#243
World Rank
#283
Historical Rank
#72
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Chemistry
Todd Martínez's Degrees
- PhD Chemistry University of California, Berkeley
Why Is Todd Martínez Influential?
(Suggest an Edit or Addition)According to Wikipedia, Todd J. Martínez is a David Mulvane Ehrsam and Edward Curtis Franklin Professor of Chemistry at Stanford University and a Professor of Photon Science at the SLAC National Accelerator Laboratory. Education He attended Carol Morgan School in the Dominican Republic before receiving his B.S. from Calvin College in 1989 and his Ph.D. from UCLA in 1994. He was a Fulbright Fellow at the Fritz Haber Institute for Molecular Dynamics at Hebrew University in Jerusalem, Israel and later a University of California Presidential Postdoctoral Fellow at UCLA.
Todd Martínez's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Force-induced activation of covalent bonds in mechanoresponsive polymeric materials (2009) (1226)
- Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics. (2009) (656)
- Isomerization through conical intersections. (2007) (642)
- Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics (2000) (606)
- Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation. (2008) (544)
- Conical intersections and double excitations in time-dependent density functional theory (2006) (479)
- Building Force Fields: An Automatic, Systematic, and Reproducible Approach. (2014) (354)
- Ab Initio Nonadiabatic Quantum Molecular Dynamics. (2018) (332)
- Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation. (2009) (329)
- Multi-Electronic-State Molecular Dynamics: A Wave Function Approach with Applications (1996) (315)
- Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem (1998) (309)
- Ab Initio Quantum Molecular Dynamics (2002) (304)
- Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine. (2007) (297)
- Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2). (2008) (295)
- Generating Efficient Quantum Chemistry Codes for Novel Architectures. (2013) (269)
- Systematic improvement of a classical molecular model of water. (2013) (265)
- Mechanism and dynamics of azobenzene photoisomerization. (2003) (249)
- Discovering chemistry with an ab initio nanoreactor (2014) (248)
- Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics. (2009) (229)
- Trapping a Diradical Transition State by Mechanochemical Polymer Extension (2010) (227)
- Ab Initio Study of Cis−Trans Photoisomerization in Stilbene and Ethylene (2003) (212)
- Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory. (2012) (198)
- First principles dynamics and minimum energy pathways for mechanochemical ring opening of cyclobutene. (2009) (185)
- Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15. (2017) (180)
- Mechanochemical unzipping of insulating polyladderene to semiconducting polyacetylene (2017) (172)
- Conical intersection dynamics in solution: the chromophore of Green Fluorescent Protein. (2004) (171)
- Implementation of ab initio multiple spawning in the Molpro quantum chemistry package (2008) (169)
- Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer (2014) (167)
- Insights for light-driven molecular devices from ab initio multiple spawning excited-state dynamics of organic and biological chromophores. (2006) (162)
- Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units (2011) (160)
- Photodynamics of ethylene: ab initio studies of conical intersections (2000) (160)
- Graphical Processing Units for Quantum Chemistry (2008) (148)
- Tensor hypercontraction. II. Least-squares renormalization. (2012) (145)
- Imaging CF3I conical intersection and photodissociation dynamics with ultrafast electron diffraction (2018) (143)
- Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein. (2012) (141)
- Inducing and quantifying forbidden reactivity with single-molecule polymer mechanochemistry. (2014) (140)
- Masked cyanoacrylates unveiled by mechanical force. (2010) (139)
- Ab initio molecular dynamics study of cis–trans photoisomerization in ethylene (1998) (139)
- Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics. (2014) (139)
- How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase (2015) (136)
- Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver. (2019) (135)
- Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs). (2011) (134)
- Ab initio multiple spawning dynamics using multi-state second-order perturbation theory. (2009) (132)
- QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics (2007) (131)
- A multiple spawning approach to tunneling dynamics (2000) (129)
- Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions. (2012) (129)
- Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions (2003) (125)
- Ultrafast X-ray Auger probing of photoexcited molecular dynamics (2014) (124)
- Excited-state dynamics of cytosine reveal multiple intrinsic subpicosecond pathways. (2008) (124)
- Ultrafast internal conversion in ethylene. I. The excited state lifetime. (2011) (123)
- Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics (2001) (121)
- Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption (2016) (119)
- The photochemical ring-opening of 1,3-cyclohexadiene imaged by ultrafast electron diffraction (2018) (119)
- Role of Rydberg states in the photochemical dynamics of ethylene. (2012) (117)
- Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics (2011) (113)
- Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions (2009) (109)
- The role of intersection topography in bond selectivity of cis-trans photoisomerization (2002) (106)
- Simulation of the photodynamics of azobenzene on its first excited state: comparison of full multiple spawning and surface hopping treatments. (2005) (102)
- Ab initio quantum chemistry for protein structures. (2012) (98)
- Ab initio molecular dynamics of excited-state intramolecular proton transfer using multireference perturbation theory. (2007) (95)
- Ultrafast isomerization initiated by X-ray core ionization (2015) (94)
- Ab initio multiple spawning dynamics of excited butadiene: role of charge transfer. (2009) (93)
- Molecular Collision Dynamics on Several Electronic States (1997) (93)
- Competitive decay at two- and three-state conical intersections in excited-state intramolecular proton transfer. (2005) (92)
- Nonstationary Electronic States and Site-Selective Reactivity (1997) (92)
- Ab initio floating occupation molecular orbital-complete active space configuration interaction: an efficient approximation to CASSCF. (2010) (91)
- Protonic gating of excited-state twisting and charge localization in GFP chromophores: a mechanistic hypothesis for reversible photoswitching. (2010) (90)
- Ab initio excited-state dynamics of the photoactive yellow protein chromophore. (2003) (89)
- An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units. (2015) (88)
- Variable Electronic Coupling in Phenylacetylene Dendrimers: The Role of Förster, Dexter, and Charge-Transfer Interactions (2004) (86)
- The charge transfer problem in density functional theory calculations of aqueously solvated molecules. (2013) (85)
- Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways. (2016) (85)
- Control of 1,3-cyclohexadiene photoisomerization using light-induced conical intersections. (2011) (83)
- Ab initio nonadiabatic dynamics of multichromophore complexes: a scalable graphical-processing-unit-accelerated exciton framework. (2014) (83)
- TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics (2020) (82)
- TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics (2020) (82)
- Physical chemistry: Seaming is believing (2010) (81)
- Using meta conjugation to enhance charge separation versus charge recombination in phenylacetylene donor-bridge-acceptor complexes. (2005) (81)
- Quantum energy flow and trans-stilbene photoisomerization: an example of a non-RRKM reaction (2003) (80)
- Ab initio molecular dynamics of excited-state intramolecular proton transfer around a three-state conical intersection in malonaldehyde. (2006) (78)
- Conformationally Controlled Chemistry: Excited-State Dynamics Dictate Ground-State Reaction (2007) (77)
- An "optimal" spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics. (2009) (77)
- Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models. (2015) (76)
- An Ab Initio Exciton Model Including Charge-Transfer Excited States. (2017) (74)
- Multicolor Mechanochromism of a Polymer/Silica Composite with Dual Distinct Mechanophores. (2019) (74)
- A remote stereochemical lever arm effect in polymer mechanochemistry. (2014) (73)
- Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model. (2008) (72)
- Comparative genomics and site-directed mutagenesis support the existence of only one input channel for protons in the C-family (cbb3 oxidase) of heme-copper oxygen reductases. (2007) (71)
- Meta-conjugation and excited-state coupling in phenylacetylene dendrimers. (2003) (71)
- Classical/quantal method for multistate dynamics: A computational study (1996) (68)
- Simultaneous observation of nuclear and electronic dynamics by ultrafast electron diffraction (2020) (68)
- Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials (2003) (67)
- Ab initio molecular dynamics around a conical intersection: Li(2p) + H2 (1997) (67)
- Quantum dynamics of the femtosecond photoisomerization of retinal in bacteriorhodopsin. (1998) (66)
- Communication: GAIMS--Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes. (2016) (66)
- Pseudospectral Møller-Plesset perturbation theory through third order (1994) (65)
- Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction (2015) (64)
- Evolutionary migration of a post-translationally modified active-site residue in the proton-pumping heme-copper oxygen reductases. (2006) (63)
- Substituent Effects on Dynamics at Conical Intersections: α,β-Enones (2007) (63)
- Excited state direct dynamics of benzene with reparameterized multi-reference semiempirical configuration interaction methods (2004) (61)
- Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2. (2013) (60)
- Optimization of Conical Intersections with Floating Occupation Semiempirical Configuration Interaction Wave Functions (2002) (59)
- Ultrafast internal conversion in ethylene. II. Mechanisms and pathways for quenching and hydrogen elimination. (2011) (58)
- Reactive cross-talk between adjacent tension-trapped transition states. (2011) (57)
- The solvation of chloride by methanol—surface versus interior cluster ion states (1999) (57)
- Helix switching of a key active-site residue in the cytochrome cbb3 oxidases. (2005) (57)
- Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction. (2014) (56)
- Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability. (2015) (56)
- Time-resolved photoelectron spectroscopy from first principles: excited state dynamics of benzene. (2011) (55)
- An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units. (2015) (55)
- First‐principles molecular dynamics on multiple electronic states: A case study of NaI (1996) (54)
- TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units. (2020) (53)
- Tensor hypercontraction equation-of-motion second-order approximate coupled cluster: electronic excitation energies in O(N4) time. (2013) (53)
- Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients. (2016) (53)
- Transient X-ray fragmentation: probing a prototypical photoinduced ring opening. (2012) (53)
- Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging. (2015) (53)
- A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization. (2011) (51)
- Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems. (2013) (51)
- Electrostatic control of photoisomerization in the photoactive yellow protein chromophore: Ab initio multiple spawning dynamics (2008) (51)
- Pseudospectral time-dependent density functional theory. (2008) (49)
- Electronic absorption and resonance Raman spectroscopy from ab initio quantum molecular dynamics (1999) (49)
- GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3. (2016) (49)
- Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism. (2017) (48)
- Multicentered valence electron effective potentials: a solution to the link atom problem for ground and excited electronic states. (2006) (48)
- Ab initio interactive molecular dynamics on graphical processing units (GPUs). (2015) (47)
- Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets (2010) (47)
- Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base. (2016) (47)
- Modeling mechanophore activation within a viscous rubbery network (2014) (47)
- New Science Opportunities Enabled by LCLS-II X-ray Lasers (2015) (47)
- LOCAL WEAK PAIRS SPECTRAL AND PSEUDOSPECTRAL SINGLES AND DOUBLES CONFIGURATION INTERACTION (1996) (46)
- Disentangling conical intersection and coherent molecular dynamics in methyl bromide with attosecond transient absorption spectroscopy (2019) (46)
- Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity. (2016) (46)
- Dynamics of the collisional electron transfer and femtosecond photodissociation of NaI on ab initio electronic energy curves (1996) (46)
- Nonlinear dimensionality reduction for nonadiabatic dynamics: the influence of conical intersection topography on population transfer rates. (2012) (46)
- Modeling mechanophore activation within a crosslinked glassy matrix (2013) (45)
- Between ethylene and polyenes--the non-adiabatic dynamics of cis-dienes. (2012) (45)
- A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units. (2017) (44)
- The cascade unzipping of ladderane reveals dynamic effects in mechanochemistry (2020) (44)
- Semiclassical Tunneling Rates from Ab Initio Molecular Dynamics (1999) (43)
- Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model. (2017) (43)
- Tensor Hypercontraction Second-Order Møller-Plesset Perturbation Theory: Grid Optimization and Reaction Energies. (2015) (43)
- A charged ring model for classical OH−(aq) simulations (2007) (42)
- Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections (2015) (42)
- A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space. (2008) (42)
- A multistate empirical valence bond model for solvation and transport simulations of OH- in aqueous solutions. (2009) (42)
- Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations. (2018) (41)
- Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs. (2017) (41)
- Direct observation of ultrafast hydrogen bond strengthening in liquid water (2020) (40)
- Pseudospectral full configuration interaction (1992) (40)
- Characterization of a conical intersection between the ground and first excited state for a retinal analog (2000) (39)
- Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction. (2013) (39)
- Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning (2014) (39)
- Ab Initio Reactive Computer Aided Molecular Design. (2017) (39)
- Multiple time step integrators in ab initio molecular dynamics. (2013) (39)
- PSEUDOSPECTRAL METHODS APPLIED TO THE ELECTRON CORRELATION PROBLEM (1995) (38)
- Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions (1999) (38)
- Exploring the Conical Intersection Seam: The Seam Space Nudged Elastic Band Method. (2013) (38)
- Classical Fluctuating Charge Theories: The Maximum Entropy Valence Bond Formalism and Relationships to Previous Models † (2001) (37)
- Direct imaging of excited electronic states using diffraction techniques: theoretical considerations (1996) (37)
- Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units. (2015) (36)
- On the extent and connectivity of conical intersection seams and the effects of three-state intersections. (2008) (36)
- Pseudospectral multireference single and double excitation configuration interaction (1995) (36)
- Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene (2003) (36)
- Non-adiabatic molecular dynamics: Split-operator multiple spawning with applications to photodissociation (1997) (36)
- Photochemistry from first principles — advances and future prospects (2001) (34)
- Parallel molecular mechanisms for enzyme temperature adaptation (2021) (33)
- Relation of exact Gaussian basis methods to the dephasing representation: theory and application to time-resolved electronic spectra. (2013) (33)
- Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection. (2016) (32)
- Crossing conditions in coupled cluster theory. (2017) (32)
- Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein. (2018) (31)
- Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations. (2014) (31)
- A New Approach to Reactive Potentials with Fluctuating Charges: Quadratic Valence-Bond Model (2004) (31)
- Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor‐like polarizable continuum models (2018) (30)
- Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor‐like polarizable continuum models (2018) (30)
- First Principles Characterization of the Elusive I Fluorescent State and the Structural Evolution of Retinal Protonated Schiff Base in Bacteriorhodopsin. (2019) (30)
- A divide and conquer real space finite-element Hartree-Fock method. (2010) (30)
- How Does Peripheral Functionalization of Ruthenium(II)-Terpyridine Complexes Affect Spatial Charge Redistribution after Photoexcitation at the Franck-Condon Point? (2015) (29)
- Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions. (2019) (29)
- Ultrafast isomerization in acetylene dication after carbon K-shell ionization (2017) (29)
- Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. I. Time-resolved photoelectron-photoion coincidence spectroscopy. (2018) (28)
- Direct QM/MM excited-state dynamics of retinal protonated Schiff base in isolation and methanol solution. (2015) (28)
- Atomic orbital-based SOS-MP2 with tensor hypercontraction. II. Local tensor hypercontraction. (2017) (27)
- Photochemical Dynamics of Ethylene Cation C2H4(.). (2014) (27)
- Pseudospectral double excitation configuration interaction (1993) (27)
- Non-Adiabatic Ab Initio Molecular Dynamics with Floating Occupation Molecular Orbitals CASCI method (2017) (27)
- Variational geminal-augmented multireference self-consistent field theory: two-electron systems. (2010) (27)
- Communication: XFAIMS-eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses. (2016) (26)
- Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-azomethane. (2014) (26)
- Geodesic interpolation for reaction pathways. (2019) (26)
- Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States. (2020) (26)
- A Continuous Spawning Method for Nonadiabatic Dynamics and Validation for the Zero‐Temperature Spin‐Boson Problem (2007) (25)
- The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein. (2017) (25)
- Hybrid Quantum/Classical Derivative Theory: Analytical Gradients and Excited-State Dynamics for the Multistate Contracted Variational Quantum Eigensolver (2019) (25)
- Solvation of the Fluoride Anion by Methanol (2002) (24)
- Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models. (2009) (24)
- Intermolecular vibrations mediate ultrafast singlet fission (2020) (23)
- Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction. (2018) (23)
- α-CASSCF: An Efficient, Empirical Correction for SA-CASSCF To Closely Approximate MS-CASPT2 Potential Energy Surfaces. (2017) (23)
- Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-resolved Photoelectron Spectroscopy. (2019) (22)
- Description of ground and excited electronic states by ensemble density functional method with extended active space. (2017) (22)
- Electronic structure software. (2020) (22)
- Direct Observation of Disrotatory Ring-Opening in Photoexcited Cyclobutene Using ab Initio Molecular Dynamics (2000) (21)
- Quantum chemical insights into the dependence of porphyrin basicity on the meso-aryl substituents: thermodynamics, buckling, reaction sites and molecular flexibility. (2015) (21)
- Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy (2018) (21)
- Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures. (2020) (20)
- The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections. (2017) (20)
- Exploiting temporal nonlocality to remove scaling bottlenecks in nonadiabatic quantum dynamics (1999) (20)
- Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units. (2017) (20)
- Adapting DFT+U for the Chemically Motivated Correction of Minimal Basis Set Incompleteness. (2016) (20)
- Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs. (2016) (20)
- Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation. (2020) (20)
- The vibrationally adiabatic torsional potential energy surface of trans-stilbene (2007) (19)
- TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations (2020) (18)
- Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction. (2018) (18)
- Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing Units. (2018) (18)
- Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach. (2016) (18)
- "Balancing" the Block Davidson-Liu Algorithm. (2016) (17)
- Origin of the Individual Basicity of Corrole NH-Tautomers: A Quantum Chemical Study on Molecular Structure and Dynamics, Kinetics, and Thermodynamics. (2015) (17)
- Ab Initio Computation of Rotationally-Averaged Pump-Probe X-ray and Electron Diffraction Signals. (2019) (17)
- Optimization of Semiempirical Quantum Chemistry Methods via Multiobjective Genetic Algorithms: Accurate Photodynamics for Larger Molecules and Longer Time Scales (2007) (17)
- Multiple traversals of a conical intersection: electronic quenching in Na∗ + H2 (1997) (17)
- Computational Discovery of the Origins of Life (2019) (16)
- Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra (2017) (16)
- Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2. (2019) (16)
- Dynamical Stereochemistry on Several Electronic States: A Computational Study of Na* + H2 (1997) (16)
- Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs (2021) (15)
- Direct QM/MM simulation of photoexcitation dynamics in bacteriorhodopsin and halorhodopsin (2014) (15)
- Ab Initio Nonadiabatic Molecular Dynamics with Hole-Hole Tamm-Dancoff Approximated Density Functional Theory. (2020) (15)
- Insights for Light‐Driven Molecular Devices from ab initio Multiple Spawning Excited‐State Dynamics of Organic and Biological Chromophores (2006) (15)
- Relaxation Dynamics of Hydrated Thymine, Thymidine, and Thymidine Monophosphate Probed by Liquid Jet Time-Resolved Photoelectron Spectroscopy. (2019) (15)
- Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning. (2020) (14)
- Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy† (2020) (14)
- Direct evaluation of the Pauli repulsion energy using `classical' wavefunctions in hybrid quantum/classical potential energy surfaces (1998) (14)
- Axis-dependence of molecular high harmonic emission in three dimensions (2012) (14)
- Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field (SCF) Implementation. (2009) (14)
- ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning (2021) (14)
- Understanding the Mechanochemistry of Ladder-Type Cyclobutane Mechanophores by Single Molecule Force Spectroscopy. (2021) (14)
- Ab initio equation-of-motion coupled-cluster molecular dynamics with ‘on-the-fly’ diabatization: the doublet-like feature in the photoabsorption spectrum of ethylene (2004) (13)
- High-Performance Computing with Accelerators (2010) (13)
- Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method. (2018) (13)
- Catch and Release: Orbital Symmetry Guided Reaction Dynamics from a Freed "Tension Trapped Transition State". (2015) (13)
- Conformationally selective photodissociation dynamics of propanal cation. (2011) (13)
- Efficient implementation of effective core potential integrals and gradients on graphical processing units. (2015) (13)
- Experimental strategies for optical pump – soft x-ray probe experiments at the LCLS (2014) (13)
- Pomeranz-Fritsch Synthesis of Isoquinoline: Gas-Phase Collisional Activation Opens Additional Reaction Pathways. (2017) (13)
- Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method. (2020) (13)
- Diffractive imaging of dissociation and ground-state dynamics in a complex molecule (2019) (13)
- Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction. (2020) (12)
- The non-adiabatic nanoreactor: towards the automated discovery of photochemistry† (2021) (12)
- Molecular Origin of Mechanical Sensitivity of the Reaction Rate in Anthracene Cyclophane Isomerization Reveals Structural Motifs for Rational Design of Mechanophores (2016) (12)
- Flyby reaction trajectories: Chemical dynamics under extrinsic force (2021) (12)
- Steric and electronic contributions to the core reactivity of monoprotonated 5-phenylporphyrin: A DFT study (2014) (12)
- ELECTRONIC ENERGY FUNNELS IN CIS-TRANS PHOTOISOMERIZATION OF RETINAL PROTONATED SCHIFF BASE (1998) (11)
- Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs. (2016) (11)
- Putting Photomechanical Switches to Work: An Ab Initio Multiple Spawning Study of Donor Acceptor Stenhouse Adducts. (2020) (11)
- Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane. (2021) (11)
- Implementation of scientific computing applications on the Cell Broadband Engine (2009) (11)
- Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs). (2019) (10)
- Ab Initio Multiple Spawning: First Principles Dynamics Around Conical Intersections (2011) (10)
- Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles. (2019) (10)
- InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics (2021) (10)
- Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces. (2015) (10)
- Absorption and Fluorescence Features of an Amphiphilic meso-Pyrimidinylcorrole: Experimental Study and Quantum Chemical Calculations. (2017) (10)
- Perturbation of Short Hydrogen Bonds in Photoactive Yellow Protein via Noncanonical Amino Acid Incorporation. (2019) (9)
- Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction. (2020) (9)
- VII - Computation of Reaction Mechanisms and Dynamics in Photobiology (2005) (9)
- Photochemistry from first principles and direct dynamics (2005) (8)
- Sub-Femtosecond Stark Control of Molecular Photoexcitation with Near Single-Cycle Pulses. (2019) (8)
- A program for automatically predicting supramolecular aggregates and its application to urea and porphin (2018) (8)
- An ab initio exciton model for singlet fission. (2020) (8)
- Ab Initio Study of Coupled Electron Transfer/Proton Transfer in Cytochrome c Oxidase (2000) (8)
- Porting Optimized GPU Kernels to a Multi-core CPU: Computational Quantum Chemistry Application Example (2011) (8)
- Photoannealing of Merocyanine Aggregates. (2018) (8)
- Pseudospectral correlation methods on distributed memory parallel architectures (1995) (8)
- Resolving the ultrafast dynamics of the anionic green fluorescent protein chromophore in water (2021) (8)
- Multiobjective genetic algorithms for multiscaling excited state direct dynamics in photochemistry (2006) (8)
- SSAIMS - Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics. (2020) (8)
- Direct self-consistent field computations on GPU clusters (2010) (7)
- Voice-controlled quantum chemistry (2021) (7)
- Fast transformations between configuration state function and Slater determinant bases for direct configuration interaction. (2020) (7)
- Electrostatic Control of Photoisomerization in Channelrhodopsin 2. (2021) (7)
- Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model. (2021) (7)
- On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals. (2019) (7)
- Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes. (2021) (6)
- In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor-Acceptor Stenhouse Adducts. (2021) (6)
- Strong, Nonresonant Radiation Enhances Cis-Trans Photoisomerization of Stilbene in Solution. (2020) (6)
- Gaussian Basis Set Hartree–Fock, Density Functional Theory, and Beyond on GPUs (2016) (6)
- Enhancement of strong-field multiple ionization in the vicinity of the conical intersection in 1,3-cyclohexadiene ring opening. (2012) (6)
- Corrigendum: Discovering chemistry with an ab initio nanoreactor (2015) (6)
- Basic Energy Sciences Roundtable: Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science (2017) (6)
- Proton Transfer Dynamics in the Aprotic Proton Accepting Solvent 1-Methylimidazole. (2020) (6)
- Proton Transfer from a Photoacid to a Water Wire: First Principles Simulations and Fast Fluorescence Spectroscopy. (2021) (5)
- The Dissociation Catastrophe in Fluctuating-Charge Models and its Implications for the Concept of Atomic Electronegativity (2008) (5)
- PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics. (2020) (5)
- Internal conversion of the anionic GFP chromophore: in and out of the I-twisted S1/S0 conical intersection seam (2021) (5)
- First Principles Dynamics of Photoexcited DNA and RNA Bases (2008) (5)
- Generation of Kernels for Calculating Electron Repulsion Integrals of High Angular Momentum Functions on GPUs – Preliminary Results (2011) (4)
- Chapter 83 - Ultrafast excited state dynamics in the green fluorescent protein chromophore (2004) (4)
- Substituent Effects in Mechanochemical Allowed and Forbidden Cyclobutene Ring-Opening Reactions. (2021) (4)
- Unmasking the cis-Stilbene Phantom State via Vacuum Ultraviolet Time-Resolved Photoelectron Spectroscopy and Ab Initio Multiple Spawning. (2021) (4)
- Pressure-induced neutral-to-ionic transition in an amorphous organic material (2016) (4)
- Ab Initio Prediction of Fluorescence Lifetimes Involving Solvent Environments by Means of COSMO and Vibrational Broadening. (2018) (4)
- Communication: A difference density picture for the self-consistent field ansatz. (2016) (4)
- Reaction Dynamics of Cyanohydrins With Hydrosulfide in Water. (2018) (4)
- Chiral photochemistry of achiral molecules (2022) (4)
- Evaluation of two-electron repulsion integrals over Gaussian basis functions on SRC-6 reconfigurable computer (2008) (4)
- The Mechanics of the Bicycle Pedal Photoisomerization in Crystalline cis,cis-1,4-Diphenyl-1,3-butadiene. (2020) (3)
- Multinode Multi-GPU Two-Electron Integrals: Code Generation Using the Regent Language. (2022) (3)
- Steric and Electronic Origins of Fluorescence in GFP and GFP-like Proteins. (2022) (3)
- Transient resonant Auger-Meitner spectra of photoexcited thymine. (2020) (3)
- Electrostatic Influence on Photoisomerization in Bacteriorhodopsin and Halorhodopsin. (2019) (3)
- Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry. (2022) (3)
- Dynamical Quadrature Grids: Applications in Density Functional Calculations (2011) (3)
- A multilayer multi-configurational approach to efficiently simulate large-scale circuit-based quantum computers on classical machines. (2020) (2)
- An Automatic Differentiation and Diagrammatic Notation Approach for Developing Analytical Gradients of Tensor Hyper-Contracted Electronic Structure Methods (2020) (2)
- GPU acceleration of rank-reduced coupled-cluster singles and doubles. (2021) (2)
- The construction of semi-diabatic potential energy surfaces of excited states for use in excited state AIMD studies by the equation-of-motion coupled-cluster method (2003) (2)
- Rational Protein Design via Structure-Energetics-Function Relationships in the Photoactive Yellow Protein (PYP) Model System (2018) (2)
- A multi-stage single photochrome system for controlled photoswitching responses (2022) (2)
- Ultrafast X-ray probe of nucleobase photoprotection (2012) (2)
- Features of interest on the S-0 and S-1 potential energy surfaces of a model green fluorescent protein chromophore (2002) (2)
- Correction to "Toward Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable GPU-Accelerated Exciton Framework. (2016) (2)
- A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods. (2021) (2)
- Liu, Luehr, Kulik, and Martínez – GPU-based PCM Calculations Quantum Chemistry for Solvated Molecules on Graphical Processing Units (GPUs) using Polarizable Continuum Models (2015) (1)
- ChemVox: Voice-Controlled Quantum Chemistry (2020) (1)
- A tribute to James T. (Casey) Hynes. (2008) (1)
- Probing nucleobase photoprotection with soft x-rays (2013) (1)
- SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods. (2023) (1)
- Direct photodynamics of green fluorescent protein (2004) (1)
- Substituent effects on dynamics at conical intersections: alpha,beta-enones. (2007) (1)
- XFAIMS– eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses (2020) (1)
- Delayed Ultrafast X-ray Auger Probing (DUXAP) of Nucleobase Ultraviolet Photoprotection (2013) (1)
- Erratum: Pseudospectral full configuration interaction [J. Chem. Phys. 97, 1876 (1992)] (1993) (1)
- Enhanced Sampling Aided Design of Molecular Photoswitches. (2022) (1)
- Ab Initio Investigation of Ionic Hydration With the Polarizable Continuum Model (2005) (1)
- Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory. (2021) (1)
- Chemical physics software. (2021) (1)
- Excited State Dynamics of DNA and RNA bases (2007) (1)
- Quantified angular contributions for high harmonic emission of molecules in three dimensions (2012) (1)
- InteraChem: Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics. (2022) (1)
- Imaging the ultrafast photoinduced ring opening of 1,3-cyclohexadiene with MeV ultrafast electron diffraction (Conference Presentation) (2018) (1)
- JCP Emerging Investigator Special Collection 2019. (2020) (1)
- MolAR: Bringing Chemical Structures to Life with Augmented Reality and Machine Learning (2021) (1)
- Chapter 8 - Azobenzene photoisomerization: Two states and two relaxation pathways explain the violation of Kasha's rule (2004) (1)
- Comment on "Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure" [J. Chem. Phys. 143, 064103 (2015)]. (2016) (1)
- Nonclassical Phase Space Jumps and Optimal Spawning (2009) (1)
- A Nitrogen Out-of-Plane (NOOP) Mechanism for Imine-Based Light-Driven Molecular Motors. (2023) (1)
- Advances in Chemical Physics, Volume 125 (Book) (2004) (1)
- Transient NEXAFS Spectroscopy at the Oxygen Edge: Pinning Down ππ*/nπ* Internal Conversion (2016) (1)
- Support for the American Conference on Theoretical Chemistry (2017) (0)
- Observation of conformer-specific photochemical dynamics with MeV ultrafast electron diffraction (2021) (0)
- Multiple Spawning with Optimal Basis Set Expansion (2008) (0)
- Intermolecular Vibrations Drive Ultrafast Singlet Fission. (2019) (0)
- Ultrafast Isomerization in Acetylene Dication: To Be or Not To Be (2016) (0)
- Ultrafast isomerization in acetylene dication after carbon K-shell ionization (2017) (0)
- Ultrafast nucleobase photoprotection probed by soft x-rays (2012) (0)
- Meta- and para-substitution in aromatic systems: Insights from first-principles dynamics and ultrafast spectroscopy (2005) (0)
- 2021 JCP Emerging Investigator Special Collection. (2023) (0)
- 2020 JCP Emerging Investigator Special Collection. (2021) (0)
- A Tribute to Emily A. Carter. (2021) (0)
- A Tribute to Emily A. Carter (2021) (0)
- Spectroscopic Signature of Hydrogen Transfer Dynamics in Acetylacetone (2022) (0)
- Photoisomerization selectivity in conjugated $\pi$-bond systems through local microenvironment (2007) (0)
- Conformer-selected photodissociation: Ab Initio Multiple Spawning Dynamics of Excited Propanal Cation (2007) (0)
- First Principles Dynamics Beyond the Born-Oppenheimer Approximation (2006) (0)
- Multi-state empirical valence bond MD modeling of hydroxyl ion transfer in aqueous environments (2006) (0)
- Proton Transfer from a Photoacid to Water: First Principles Simulations and Fast Fluorescence Spectroscopy (2021) (0)
- You Break It, You Fix It (2010) (0)
- Final Technical Report - A Combined Synthetic, Spectroscopic, and Theoretical Approach to the Rational Design of Photophysical and Photochemical Properties of Dendrimers (2006) (0)
- LCLS-IIScienceOpportunities final.pdf (2015) (0)
- Conformationally controlled chemistry: Excited state dynamics dictate ground state dissociation (2007) (0)
- Evidence of hydrogen migration rather than isomerization in the acetylene dication (2016) (0)
- TeraChem protocol buffers (TCPB): Accelerating QM and QM/MM simulations with a client-server model. (2023) (0)
- FIRST PRINCIPLES DYNAMICS AROUND CONICAL INTERSECTIONS: THE ROLE OF THE ENVIRONMENT AND INTERSECTION TOPOGRAPHY (2009) (0)
- Probing molecular photoinduced dynamics by ultrafast soft x-rays (2017) (0)
- Delayed Ultrafast X-ray Induced Auger Probing (2013) (0)
- Theoretical and Experimental Evidence of Hydrogen Migration rather than Isomerization in the Acetylene Dication (2016) (0)
- Electron Dynamics with a Mixed Moving/Fixed Frozen Gaussian Basis Set (2012) (0)
- High sensitivity of strong-field multiple ionization to conical intersections (2012) (0)
- Non-Born-Oppenheimer Dynamics in Ring-Opening and Biological Processes (2014) (0)
- Multiple orbital contributions to molecular high-harmonic generation in an asymmetric top (2013) (0)
- Mechanochemically-Active Polymer Composites (2013) (0)
- Perturbation of Short Hydrogen Bonds in Photoactive Yellow Protein via Noncanonical Amino Acid Incorporation (2019) (0)
- USING MACHINE LEARNING TO LEARN CHEMISTRY (2021) (0)
- Dissociative electron attachment to 5-bromo-uracil: non-adiabatic dynamics on complex-valued potential energy surfaces. (2022) (0)
- Strictly non-adiabatic quantum control of the acetylene dication using an infrared field. (2020) (0)
- Representing molecules as atomic-scale electrical circuits with fluctuating-charge models (2007) (0)
- NSSEFF COMPUTATIONAL AND THEORETICAL DESIGN OF PHOTO AND MECHANORESPONSIVE MOLECULAR DEVICES (2016) (0)
- Disentangling conical intersection and coherent molecular dynamics in methyl bromide with attosecond transient absorption spectroscopy (2019) (0)
- 2010 Atomic & Molecular Interactions Gordon Research Conference (2010) (0)
- Probing Ultrafast Dissociation Dynamics of Pentafluorobenzene Cation (C 6 F 5 H + ) with Electrons (2019) (0)
- Photochemical Dynamics on σπ Excited States in Ethylene Cation C2H4 (2013) (0)
- Chiral Photochemistry of Achiral Molecules: The Emblematic Case of Stilbene and Stiff-Stilbene (2021) (0)
- Photoinduced cis-trans Isomerization from First Principles (2002) (0)
- Molecular movie for the isomerization of acetylene dication made by time resolved Coulomb imaging (2016) (0)
- Time-Resolved Photoelectron Spectroscopy and Ab Initio Multiple Spawning Studies of Hexamethylcyclopentadiene (2014) (0)
- Imaging rehybridization dynamics into pericyclic minimum of an electrocyclic reaction in real-time (2022) (0)
- Towards Modeling Coherent Control in Ab Initio Multiple Spawning Methods (2007) (0)
- Ab Initio Quantum Chemistry for Protein Structures B (2012) (0)
- Size-extensive polarizabilities with intermolecular charge transfer in a fluctuating-charge model (2008) (0)
- Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing. (2022) (0)
- of Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study. (2018) (0)
- electron-nuclear dynamics triggered by short laser pulses (2020) (0)
- Toward Coherent Control of Cis-Stilbene Photodynamics (2007) (0)
- Photoactive Yellow Protein with covalently bound 3,5-dichloro-4-hydroxycinnamic acid chromophore (2019) (0)
- Energy and charge transport through conjugated phenylacetylene networks. (2004) (0)
- Imaging the ring opening reaction of 1,3-cyclohexadiene with MeV ultrafast electron diffraction (2019) (0)
- Photoactive Yellow Protein with 3-chlorotyrosine substituted at position 42 (2019) (0)
- Ultrafast photoinduced processes in polyatomic molecules: Electronic structure, dynamics and spectroscopy (in honour of Wolfgang Domcke) (2008) (0)
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Other Resources About Todd Martínez
What Schools Are Affiliated With Todd Martínez?
Todd Martínez is affiliated with the following schools:
- University of California, Berkeley
- Consorzio ICoN
- Stony Brook University
- University of Oxford
- California Institute of Technology
- Wayne State University
- Queen's University at Kingston
- University of California, Los Angeles
- University of Illinois Urbana-Champaign
- Duke University
- University of Stuttgart
- Stanford University
- University of Massachusetts
- Calvin University
